Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92239 0.62941 -0.0687 C 1.00056 2.07723 -0.0687 C -0.07525 2.88278 -0.06899 H -1.31638 0.10371 0.83414 H 2.05035 2.37371 -0.06842 H -0.08661 3.97358 -0.06871 H -1.31659 0.10215 -0.9706 O 0.61333 0.62941 -0.0687 O -1.35516 2.1029 -0.06983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1166 estimate D2E/DX2 ! ! R2 R(1,7) 1.1166 estimate D2E/DX2 ! ! R3 R(1,8) 1.5357 estimate D2E/DX2 ! ! R4 R(1,9) 1.5357 estimate D2E/DX2 ! ! R5 R(2,3) 1.344 estimate D2E/DX2 ! ! R6 R(2,5) 1.0909 estimate D2E/DX2 ! ! R7 R(2,8) 1.4987 estimate D2E/DX2 ! ! R8 R(3,6) 1.0909 estimate D2E/DX2 ! ! R9 R(3,9) 1.4988 estimate D2E/DX2 ! ! A1 A(4,1,7) 107.8319 estimate D2E/DX2 ! ! A2 A(4,1,8) 110.6623 estimate D2E/DX2 ! ! A3 A(4,1,9) 110.6643 estimate D2E/DX2 ! ! A4 A(7,1,8) 110.673 estimate D2E/DX2 ! ! A5 A(7,1,9) 110.6696 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.3677 estimate D2E/DX2 ! ! A7 A(3,2,5) 127.4035 estimate D2E/DX2 ! ! A8 A(3,2,8) 111.8518 estimate D2E/DX2 ! ! A9 A(5,2,8) 120.7447 estimate D2E/DX2 ! ! A10 A(2,3,6) 127.4219 estimate D2E/DX2 ! ! A11 A(2,3,9) 111.8196 estimate D2E/DX2 ! ! A12 A(6,3,9) 120.7585 estimate D2E/DX2 ! ! A13 A(1,8,2) 104.9736 estimate D2E/DX2 ! ! A14 A(1,9,3) 104.9874 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -120.2106 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 120.3109 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 0.0439 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 120.1962 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -120.3261 estimate D2E/DX2 ! ! D6 D(8,1,9,3) -0.057 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0188 estimate D2E/DX2 ! ! D8 D(5,2,3,9) 179.9795 estimate D2E/DX2 ! ! D9 D(8,2,3,6) 179.9769 estimate D2E/DX2 ! ! D10 D(8,2,3,9) -0.0248 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -0.0132 estimate D2E/DX2 ! ! D12 D(5,2,8,1) 179.9828 estimate D2E/DX2 ! ! D13 D(2,3,9,1) 0.0519 estimate D2E/DX2 ! ! D14 D(6,3,9,1) -179.9497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922391 0.629407 -0.068701 2 6 0 1.000562 2.077227 -0.068701 3 6 0 -0.075254 2.882784 -0.068989 4 1 0 -1.316380 0.103714 0.834145 5 1 0 2.050349 2.373715 -0.068419 6 1 0 -0.086611 3.973580 -0.068707 7 1 0 -1.316593 0.102148 -0.970603 8 8 0 0.613334 0.629407 -0.068701 9 8 0 -1.355161 2.102903 -0.069831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407059 0.000000 3 C 2.407353 1.343987 0.000000 4 H 1.116562 3.174603 3.174787 0.000000 5 H 3.446708 1.090852 2.185713 4.159614 0.000000 6 H 3.447031 2.185887 1.090855 4.159728 2.669488 7 H 1.116613 3.175464 3.175810 1.804749 4.160559 8 O 1.535725 1.498709 2.356239 2.194375 2.260005 9 O 1.535735 2.355863 1.498792 2.194410 3.416261 6 7 8 9 6 H 0.000000 7 H 4.161040 0.000000 8 O 3.416638 2.194549 0.000000 9 O 2.260233 2.194515 2.458895 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250086 -0.000700 0.000289 2 6 0 -1.060904 0.672542 -0.000035 3 6 0 -1.061937 -0.671445 0.000187 4 1 0 1.907007 -0.001148 0.903154 5 1 0 -1.926943 1.335818 -0.000031 6 1 0 -1.928784 -1.333669 0.000694 7 1 0 1.908442 -0.001065 -0.901594 8 8 0 0.330550 1.229302 -0.000205 9 8 0 0.329051 -1.229592 -0.000402 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8445776 7.6876117 3.9831013 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.5095130989 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.99D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=11363506. 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) = -267.086202760 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0119 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18036 -19.18032 -10.30738 -10.24891 -10.24810 Alpha occ. eigenvalues -- -1.03962 -0.96735 -0.75953 -0.65351 -0.58654 Alpha occ. eigenvalues -- -0.51246 -0.47078 -0.43785 -0.43716 -0.38455 Alpha occ. eigenvalues -- -0.34617 -0.34010 -0.32309 -0.20946 Alpha virt. eigenvalues -- 0.02482 0.05984 0.07823 0.10517 0.12243 Alpha virt. eigenvalues -- 0.13558 0.14719 0.15693 0.27101 0.36322 Alpha virt. eigenvalues -- 0.48388 0.51281 0.51904 0.52175 0.58401 Alpha virt. eigenvalues -- 0.60888 0.62671 0.64366 0.69239 0.77902 Alpha virt. eigenvalues -- 0.79440 0.80545 0.85466 0.88569 0.94607 Alpha virt. eigenvalues -- 0.97525 1.03693 1.05103 1.09308 1.11350 Alpha virt. eigenvalues -- 1.19196 1.30347 1.34159 1.34968 1.41530 Alpha virt. eigenvalues -- 1.51250 1.53033 1.63420 1.66758 1.72628 Alpha virt. eigenvalues -- 1.76735 1.80841 1.81169 1.84552 1.85561 Alpha virt. eigenvalues -- 1.88533 1.96141 2.02064 2.03014 2.03569 Alpha virt. eigenvalues -- 2.15103 2.32683 2.36441 2.39113 2.42610 Alpha virt. eigenvalues -- 2.43686 2.45432 2.50547 2.55231 2.61599 Alpha virt. eigenvalues -- 2.63003 2.68861 2.73099 2.73109 2.80363 Alpha virt. eigenvalues -- 2.86153 3.09318 3.17804 3.20150 3.35794 Alpha virt. eigenvalues -- 3.58730 3.88462 3.97465 4.17756 4.39465 Alpha virt. eigenvalues -- 4.52544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.597774 -0.039270 -0.039280 0.363265 0.003846 0.003842 2 C -0.039270 4.780896 0.607342 0.002742 0.376947 -0.040790 3 C -0.039280 0.607342 4.780895 0.002739 -0.040806 0.376952 4 H 0.363265 0.002742 0.002739 0.636681 -0.000087 -0.000087 5 H 0.003846 0.376947 -0.040806 -0.000087 0.548422 0.000706 6 H 0.003842 -0.040790 0.376952 -0.000087 0.000706 0.548336 7 H 0.363301 0.002736 0.002739 -0.069627 -0.000088 -0.000087 8 O 0.232682 0.226268 -0.036219 -0.030738 -0.025371 0.002324 9 O 0.232733 -0.036247 0.226212 -0.030733 0.002328 -0.025353 7 8 9 1 C 0.363301 0.232682 0.232733 2 C 0.002736 0.226268 -0.036247 3 C 0.002739 -0.036219 0.226212 4 H -0.069627 -0.030738 -0.030733 5 H -0.000088 -0.025371 0.002328 6 H -0.000087 0.002324 -0.025353 7 H 0.636521 -0.030681 -0.030691 8 O -0.030681 8.213454 -0.031811 9 O -0.030691 -0.031811 8.213539 Mulliken charges: 1 1 C 0.281107 2 C 0.119375 3 C 0.119425 4 H 0.125844 5 H 0.134101 6 H 0.134156 7 H 0.125877 8 O -0.519908 9 O -0.519978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.532828 2 C 0.253476 3 C 0.253581 8 O -0.519908 9 O -0.519978 Electronic spatial extent (au): = 326.3520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7034 Y= 0.0003 Z= 0.0018 Tot= 0.7034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8695 YY= -32.1291 ZZ= -29.8306 XY= -0.0050 XZ= -0.0004 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7402 YY= -4.5194 ZZ= -2.2208 XY= -0.0050 XZ= -0.0004 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4636 YYY= 0.0112 ZZZ= -0.0005 XYY= -6.8845 XXY= -0.0118 XXZ= 0.0005 XZZ= 3.8497 YZZ= -0.0018 YYZ= 0.0017 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.5669 YYYY= -171.6379 ZZZZ= -34.0190 XXXY= 0.0132 XXXZ= -0.0133 YYYX= -0.0121 YYYZ= -0.0018 ZZZX= 0.0023 ZZZY= 0.0003 XXYY= -52.3834 XXZZ= -40.1285 YYZZ= -34.7588 XXYZ= -0.0036 YYXZ= -0.0012 ZZXY= 0.0003 N-N= 1.675095130989D+02 E-N=-9.596913225790D+02 KE= 2.639483453580D+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 0.028665218 0.038316288 -0.000019042 2 6 -0.040018537 -0.031898362 0.000012690 3 6 -0.019345700 -0.047565975 -0.000027896 4 1 0.009434064 0.012598415 -0.006018656 5 1 -0.005838974 -0.012444135 0.000004917 6 1 -0.010290416 -0.009121400 -0.000019750 7 1 0.009457526 0.012640087 0.006017608 8 8 -0.026757381 0.049240664 -0.000023586 9 8 0.054694200 -0.011765583 0.000073715 ------------------------------------------------------------------- Cartesian Forces: Max 0.054694200 RMS 0.023383683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064294859 RMS 0.020870831 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.01436 0.01753 0.02304 0.06865 Eigenvalues --- 0.09481 0.11351 0.11699 0.16000 0.16000 Eigenvalues --- 0.22472 0.23352 0.28113 0.28647 0.31686 Eigenvalues --- 0.31910 0.31915 0.32303 0.34714 0.34714 Eigenvalues --- 0.53739 RFO step: Lambda=-4.62193053D-02 EMin= 2.63176556D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.07535362 RMS(Int)= 0.00068317 Iteration 2 RMS(Cart)= 0.00066040 RMS(Int)= 0.00017248 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00017248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11000 -0.01413 0.00000 -0.03139 -0.03139 2.07860 R2 2.11009 -0.01417 0.00000 -0.03149 -0.03149 2.07860 R3 2.90210 -0.05214 0.00000 -0.12412 -0.12392 2.77818 R4 2.90212 -0.05217 0.00000 -0.12420 -0.12400 2.77811 R5 2.53977 -0.02564 0.00000 -0.03564 -0.03588 2.50389 R6 2.06141 -0.00900 0.00000 -0.01858 -0.01858 2.04283 R7 2.83215 -0.06429 0.00000 -0.14148 -0.14157 2.69058 R8 2.06142 -0.00901 0.00000 -0.01861 -0.01861 2.04281 R9 2.83231 -0.06427 0.00000 -0.14145 -0.14154 2.69076 A1 1.88202 0.00948 0.00000 0.04610 0.04604 1.92806 A2 1.93142 -0.00622 0.00000 -0.02358 -0.02344 1.90798 A3 1.93146 -0.00622 0.00000 -0.02356 -0.02343 1.90803 A4 1.93161 -0.00624 0.00000 -0.02368 -0.02354 1.90806 A5 1.93155 -0.00624 0.00000 -0.02370 -0.02357 1.90798 A6 1.85647 0.01499 0.00000 0.04643 0.04707 1.90354 A7 2.22361 0.00921 0.00000 0.04008 0.04026 2.26387 A8 1.95218 0.00299 0.00000 0.00416 0.00379 1.95597 A9 2.10739 -0.01220 0.00000 -0.04424 -0.04405 2.06334 A10 2.22393 0.00915 0.00000 0.03988 0.04007 2.26400 A11 1.95162 0.00311 0.00000 0.00452 0.00416 1.95577 A12 2.10763 -0.01226 0.00000 -0.04441 -0.04422 2.06341 A13 1.83214 -0.01051 0.00000 -0.02747 -0.02742 1.80472 A14 1.83238 -0.01058 0.00000 -0.02765 -0.02760 1.80477 D1 -2.09807 0.00189 0.00000 0.01352 0.01363 -2.08444 D2 2.09982 -0.00190 0.00000 -0.01351 -0.01362 2.08620 D3 0.00077 0.00001 0.00000 0.00012 0.00012 0.00088 D4 2.09782 -0.00189 0.00000 -0.01344 -0.01355 2.08427 D5 -2.10009 0.00190 0.00000 0.01359 0.01370 -2.08638 D6 -0.00099 -0.00001 0.00000 -0.00002 -0.00002 -0.00102 D7 -0.00033 0.00000 0.00000 0.00002 0.00002 -0.00031 D8 3.14123 0.00000 0.00000 0.00005 0.00005 3.14129 D9 3.14119 0.00001 0.00000 0.00015 0.00015 3.14134 D10 -0.00043 0.00001 0.00000 0.00018 0.00018 -0.00025 D11 -0.00023 -0.00001 0.00000 -0.00018 -0.00017 -0.00040 D12 3.14129 -0.00001 0.00000 -0.00006 -0.00006 3.14123 D13 0.00091 -0.00001 0.00000 -0.00012 -0.00012 0.00079 D14 -3.14071 -0.00001 0.00000 -0.00009 -0.00009 -3.14080 Item Value Threshold Converged? Maximum Force 0.064295 0.000450 NO RMS Force 0.020871 0.000300 NO Maximum Displacement 0.166241 0.001800 NO RMS Displacement 0.075155 0.001200 NO Predicted change in Energy=-2.438580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875885 0.691611 -0.068680 2 6 0 0.956357 2.033922 -0.068655 3 6 0 -0.104350 2.827979 -0.069008 4 1 0 -1.251614 0.190187 0.835362 5 1 0 2.007637 2.285744 -0.068353 6 1 0 -0.159014 3.907606 -0.068815 7 1 0 -1.251851 0.188792 -0.971848 8 8 0 0.593859 0.657049 -0.068772 9 8 0 -1.323279 2.091994 -0.069740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.271323 0.000000 3 C 2.271417 1.325000 0.000000 4 H 1.099950 3.015251 3.015302 0.000000 5 H 3.294838 1.081020 2.180483 3.978791 0.000000 6 H 3.294925 2.180537 1.081010 3.978758 2.706439 7 H 1.099950 3.016031 3.016155 1.807210 3.979670 8 O 1.470150 1.423793 2.280446 2.107412 2.156714 9 O 1.470115 2.280376 1.423890 2.107420 3.336547 6 7 8 9 6 H 0.000000 7 H 3.979867 0.000000 8 O 3.336606 2.107476 0.000000 9 O 2.156840 2.107387 2.394679 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170361 -0.000134 0.000298 2 6 0 -1.002123 0.662603 0.000021 3 6 0 -1.002366 -0.662397 0.000139 4 1 0 1.796911 -0.000214 0.904359 5 1 0 -1.833608 1.353426 0.000054 6 1 0 -1.834010 -1.353013 0.000551 7 1 0 1.798224 -0.000209 -0.902851 8 8 0 0.317449 1.197314 -0.000244 9 8 0 0.317207 -1.197366 -0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6090526 8.1866710 4.3141850 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 174.0231294006 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.43D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000238 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=11363506. 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) = -267.112177632 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0098 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 0.008123455 0.010860178 -0.000019367 2 6 -0.004085357 -0.019224979 0.000011682 3 6 -0.017326130 -0.009412327 -0.000012970 4 1 0.001607479 0.002145482 -0.001197746 5 1 -0.001156094 -0.004481464 0.000004703 6 1 -0.003975450 -0.002369833 -0.000012884 7 1 0.001617793 0.002153127 0.001207551 8 8 -0.016031864 0.027830806 -0.000019326 9 8 0.031226168 -0.007500990 0.000038357 ------------------------------------------------------------------- Cartesian Forces: Max 0.031226168 RMS 0.010684186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024777182 RMS 0.007782167 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.60D-02 DEPred=-2.44D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0359D-01 Trust test= 1.07D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.01453 0.01818 0.02353 0.06712 Eigenvalues --- 0.09524 0.11619 0.11962 0.15844 0.16000 Eigenvalues --- 0.21847 0.22481 0.27951 0.28649 0.31028 Eigenvalues --- 0.31650 0.31912 0.32793 0.34714 0.34865 Eigenvalues --- 0.54890 RFO step: Lambda=-2.80929858D-03 EMin= 2.61652843D-03 Quartic linear search produced a step of 0.39449. Iteration 1 RMS(Cart)= 0.03136456 RMS(Int)= 0.00045321 Iteration 2 RMS(Cart)= 0.00060639 RMS(Int)= 0.00015637 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07860 -0.00251 -0.01238 0.00704 -0.00534 2.07326 R2 2.07860 -0.00253 -0.01242 0.00702 -0.00540 2.07320 R3 2.77818 -0.02035 -0.04889 -0.02472 -0.07339 2.70479 R4 2.77811 -0.02035 -0.04892 -0.02467 -0.07337 2.70474 R5 2.50389 -0.00126 -0.01415 0.01495 0.00052 2.50441 R6 2.04283 -0.00217 -0.00733 0.00172 -0.00561 2.03722 R7 2.69058 -0.02475 -0.05585 -0.02471 -0.08066 2.60992 R8 2.04281 -0.00217 -0.00734 0.00174 -0.00560 2.03721 R9 2.69076 -0.02478 -0.05584 -0.02486 -0.08079 2.60997 A1 1.92806 0.00148 0.01816 -0.01712 0.00097 1.92903 A2 1.90798 0.00023 -0.00925 0.01542 0.00614 1.91412 A3 1.90803 0.00023 -0.00924 0.01544 0.00617 1.91420 A4 1.90806 0.00022 -0.00929 0.01545 0.00614 1.91421 A5 1.90798 0.00023 -0.00930 0.01556 0.00624 1.91422 A6 1.90354 -0.00244 0.01857 -0.04529 -0.02619 1.87734 A7 2.26387 0.00591 0.01588 0.01579 0.03185 2.29573 A8 1.95597 -0.00347 0.00150 -0.02197 -0.02084 1.93513 A9 2.06334 -0.00244 -0.01738 0.00618 -0.01101 2.05233 A10 2.26400 0.00590 0.01581 0.01581 0.03180 2.29580 A11 1.95577 -0.00344 0.00164 -0.02197 -0.02070 1.93508 A12 2.06341 -0.00246 -0.01744 0.00616 -0.01110 2.05231 A13 1.80472 0.00468 -0.01082 0.04459 0.03388 1.83860 A14 1.80477 0.00467 -0.01089 0.04464 0.03385 1.83862 D1 -2.08444 0.00105 0.00538 -0.00056 0.00485 -2.07959 D2 2.08620 -0.00104 -0.00537 0.00131 -0.00408 2.08212 D3 0.00088 0.00001 0.00005 0.00030 0.00035 0.00123 D4 2.08427 -0.00105 -0.00534 0.00061 -0.00476 2.07951 D5 -2.08638 0.00105 0.00541 -0.00119 0.00425 -2.08214 D6 -0.00102 0.00000 -0.00001 -0.00023 -0.00024 -0.00125 D7 -0.00031 0.00000 0.00001 0.00006 0.00007 -0.00024 D8 3.14129 0.00000 0.00002 0.00001 0.00003 3.14132 D9 3.14134 0.00001 0.00006 0.00019 0.00025 3.14158 D10 -0.00025 0.00001 0.00007 0.00014 0.00021 -0.00005 D11 -0.00040 -0.00001 -0.00007 -0.00028 -0.00035 -0.00075 D12 3.14123 0.00000 -0.00002 -0.00017 -0.00020 3.14104 D13 0.00079 -0.00001 -0.00005 0.00008 0.00003 0.00082 D14 -3.14080 -0.00001 -0.00003 0.00003 0.00000 -3.14080 Item Value Threshold Converged? Maximum Force 0.024777 0.000450 NO RMS Force 0.007782 0.000300 NO Maximum Displacement 0.085268 0.001800 NO RMS Displacement 0.031604 0.001200 NO Predicted change in Energy=-4.706239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862222 0.709905 -0.068726 2 6 0 0.948351 2.022968 -0.068588 3 6 0 -0.112609 2.817150 -0.068995 4 1 0 -1.236577 0.210190 0.833394 5 1 0 2.004201 2.240622 -0.068190 6 1 0 -0.201369 3.891538 -0.068842 7 1 0 -1.237048 0.208636 -0.969750 8 8 0 0.569015 0.694974 -0.069023 9 8 0 -1.279882 2.078900 -0.069790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.236584 0.000000 3 C 2.236605 1.325278 0.000000 4 H 1.097123 2.978868 2.978902 0.000000 5 H 3.249535 1.078051 2.193917 3.929142 0.000000 6 H 3.249540 2.193948 1.078048 3.929123 2.755007 7 H 1.097092 2.979910 2.979945 1.803145 3.930328 8 O 1.431315 1.381110 2.228956 2.075942 2.109215 9 O 1.431289 2.228935 1.381138 2.075981 3.288063 6 7 8 9 6 H 0.000000 7 H 3.930398 0.000000 8 O 3.288087 2.075981 0.000000 9 O 2.109229 2.075969 2.309475 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152666 -0.000056 0.000366 2 6 0 -0.983474 0.662677 0.000112 3 6 0 -0.983555 -0.662600 0.000124 4 1 0 1.776974 -0.000044 0.902539 5 1 0 -1.790400 1.377564 0.000215 6 1 0 -1.790516 -1.377443 0.000435 7 1 0 1.778654 -0.000061 -0.900605 8 8 0 0.307011 1.154729 -0.000369 9 8 0 0.306923 -1.154746 -0.000405 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9220232 8.6158180 4.5113332 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7011493790 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.18D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000008 -0.000037 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=11363506. 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) = -267.115993514 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0086 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 0.001321692 0.001750716 0.000003521 2 6 0.004395493 0.002750336 0.000005806 3 6 0.001385756 0.004969912 0.000008352 4 1 -0.000630589 -0.000834704 0.000888141 5 1 0.000051376 -0.001314551 0.000002530 6 1 -0.001273012 -0.000320419 -0.000006433 7 1 -0.000623050 -0.000831361 -0.000880022 8 8 0.000016820 -0.004833919 -0.000015390 9 8 -0.004644487 -0.001336011 -0.000006504 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969912 RMS 0.002038804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004329380 RMS 0.001377449 Search for a local minimum. Step number 3 out of a maximum of 47 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= -3.82D-03 DEPred=-4.71D-03 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 8.4853D-01 5.2195D-01 Trust test= 8.11D-01 RLast= 1.74D-01 DXMaxT set to 5.22D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.01409 0.01858 0.02383 0.06882 Eigenvalues --- 0.09613 0.11426 0.11804 0.15728 0.16000 Eigenvalues --- 0.22509 0.23962 0.27964 0.28621 0.31599 Eigenvalues --- 0.31781 0.31912 0.34714 0.34727 0.38262 Eigenvalues --- 0.56719 RFO step: Lambda=-1.37819993D-04 EMin= 2.62192996D-03 Quartic linear search produced a step of -0.07522. Iteration 1 RMS(Cart)= 0.00483616 RMS(Int)= 0.00002137 Iteration 2 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07326 0.00133 0.00040 0.00298 0.00338 2.07664 R2 2.07320 0.00132 0.00041 0.00294 0.00335 2.07655 R3 2.70479 0.00100 0.00552 -0.00470 0.00081 2.70560 R4 2.70474 0.00100 0.00552 -0.00470 0.00081 2.70556 R5 2.50441 0.00433 -0.00004 0.00726 0.00723 2.51165 R6 2.03722 -0.00022 0.00042 -0.00122 -0.00080 2.03642 R7 2.60992 0.00414 0.00607 0.00447 0.01054 2.62046 R8 2.03721 -0.00021 0.00042 -0.00122 -0.00079 2.03642 R9 2.60997 0.00413 0.00608 0.00444 0.01052 2.62049 A1 1.92903 -0.00033 -0.00007 -0.00243 -0.00251 1.92652 A2 1.91412 -0.00028 -0.00046 -0.00020 -0.00066 1.91346 A3 1.91420 -0.00029 -0.00046 -0.00026 -0.00072 1.91348 A4 1.91421 -0.00029 -0.00046 -0.00030 -0.00076 1.91345 A5 1.91422 -0.00029 -0.00047 -0.00030 -0.00077 1.91345 A6 1.87734 0.00153 0.00197 0.00366 0.00560 1.88295 A7 2.29573 0.00165 -0.00240 0.01155 0.00915 2.30487 A8 1.93513 -0.00066 0.00157 -0.00253 -0.00094 1.93419 A9 2.05233 -0.00099 0.00083 -0.00902 -0.00820 2.04412 A10 2.29580 0.00165 -0.00239 0.01150 0.00910 2.30490 A11 1.93508 -0.00065 0.00156 -0.00247 -0.00089 1.93418 A12 2.05231 -0.00099 0.00084 -0.00904 -0.00821 2.04410 A13 1.83860 -0.00011 -0.00255 0.00068 -0.00187 1.83673 A14 1.83862 -0.00011 -0.00255 0.00066 -0.00190 1.83673 D1 -2.07959 -0.00038 -0.00036 -0.00081 -0.00117 -2.08076 D2 2.08212 0.00039 0.00031 0.00253 0.00283 2.08495 D3 0.00123 0.00001 -0.00003 0.00091 0.00088 0.00211 D4 2.07951 0.00039 0.00036 0.00099 0.00134 2.08085 D5 -2.08214 -0.00039 -0.00032 -0.00239 -0.00271 -2.08484 D6 -0.00125 0.00000 0.00002 -0.00077 -0.00075 -0.00201 D7 -0.00024 0.00000 -0.00001 0.00008 0.00008 -0.00016 D8 3.14132 0.00000 0.00000 0.00003 0.00003 3.14134 D9 3.14158 0.00000 -0.00002 0.00031 0.00029 -3.14131 D10 -0.00005 0.00000 -0.00002 0.00025 0.00024 0.00019 D11 -0.00075 0.00000 0.00003 -0.00072 -0.00070 -0.00145 D12 3.14104 0.00000 0.00001 -0.00054 -0.00052 3.14052 D13 0.00082 0.00000 0.00000 0.00033 0.00033 0.00115 D14 -3.14080 0.00000 0.00000 0.00029 0.00029 -3.14052 Item Value Threshold Converged? Maximum Force 0.004329 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.016648 0.001800 NO RMS Displacement 0.004828 0.001200 NO Predicted change in Energy=-9.700056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861330 0.711085 -0.068789 2 6 0 0.952383 2.025153 -0.068509 3 6 0 -0.111657 2.821607 -0.068983 4 1 0 -1.236729 0.209912 0.834265 5 1 0 2.009762 2.233081 -0.067840 6 1 0 -0.210179 3.894721 -0.068701 7 1 0 -1.237716 0.207863 -0.970236 8 8 0 0.570286 0.692148 -0.069569 9 8 0 -1.282960 2.079312 -0.070148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239717 0.000000 3 C 2.239713 1.329106 0.000000 4 H 1.098912 2.983675 2.983722 0.000000 5 H 3.249561 1.077629 2.201542 3.930231 0.000000 6 H 3.249544 2.201553 1.077627 3.930263 2.772939 7 H 1.098865 2.985329 2.985284 1.804503 3.932167 8 O 1.431742 1.386688 2.235989 2.077203 2.108689 9 O 1.431718 2.235999 1.386706 2.077199 3.296311 6 7 8 9 6 H 0.000000 7 H 3.932114 0.000000 8 O 3.296301 2.077162 0.000000 9 O 2.108689 2.077144 2.314896 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151918 0.000068 0.000610 2 6 0 -0.986977 0.664491 0.000254 3 6 0 -0.986892 -0.664614 0.000150 4 1 0 1.777906 0.000150 0.903797 5 1 0 -1.787108 1.386347 0.000553 6 1 0 -1.786910 -1.386592 0.000464 7 1 0 1.780518 0.000086 -0.900704 8 8 0 0.309123 1.157470 -0.000670 9 8 0 0.309290 -1.157427 -0.000605 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8948828 8.5699551 4.4920144 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3351983408 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000024 -0.000054 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116098745 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0088 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 0.000083124 0.000100459 -0.000015332 2 6 -0.000518025 0.001306803 -0.000008267 3 6 0.001390536 -0.000131112 0.000021552 4 1 -0.000187242 -0.000247317 0.000067071 5 1 0.000102683 -0.000471329 -0.000001606 6 1 -0.000479575 -0.000032752 -0.000001619 7 1 -0.000181958 -0.000246678 -0.000048510 8 8 -0.000120171 -0.000135619 0.000000303 9 8 -0.000089372 -0.000142455 -0.000013591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390536 RMS 0.000415743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641139 RMS 0.000256108 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-04 DEPred=-9.70D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.7782D-01 7.7664D-02 Trust test= 1.08D+00 RLast= 2.59D-02 DXMaxT set to 5.22D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.01406 0.01872 0.02393 0.06836 Eigenvalues --- 0.09345 0.11472 0.11846 0.12563 0.16000 Eigenvalues --- 0.22510 0.24631 0.28624 0.28906 0.31601 Eigenvalues --- 0.31811 0.31913 0.34714 0.34715 0.36726 Eigenvalues --- 0.62397 RFO step: Lambda=-1.12439175D-05 EMin= 2.61926338D-03 Quartic linear search produced a step of 0.12269. Iteration 1 RMS(Cart)= 0.00204080 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07664 0.00023 0.00041 0.00055 0.00096 2.07760 R2 2.07655 0.00022 0.00041 0.00049 0.00090 2.07745 R3 2.70560 -0.00003 0.00010 -0.00062 -0.00053 2.70507 R4 2.70556 -0.00002 0.00010 -0.00059 -0.00049 2.70507 R5 2.51165 -0.00064 0.00089 -0.00180 -0.00092 2.51073 R6 2.03642 0.00001 -0.00010 0.00001 -0.00009 2.03633 R7 2.62046 0.00046 0.00129 0.00045 0.00174 2.62220 R8 2.03642 0.00001 -0.00010 0.00001 -0.00009 2.03633 R9 2.62049 0.00045 0.00129 0.00042 0.00171 2.62221 A1 1.92652 -0.00022 -0.00031 -0.00194 -0.00225 1.92428 A2 1.91346 0.00016 -0.00008 0.00097 0.00089 1.91434 A3 1.91348 0.00016 -0.00009 0.00094 0.00085 1.91433 A4 1.91345 0.00016 -0.00009 0.00098 0.00088 1.91433 A5 1.91345 0.00017 -0.00009 0.00102 0.00092 1.91438 A6 1.88295 -0.00043 0.00069 -0.00195 -0.00126 1.88169 A7 2.30487 0.00053 0.00112 0.00351 0.00463 2.30950 A8 1.93419 -0.00008 -0.00012 -0.00052 -0.00064 1.93355 A9 2.04412 -0.00045 -0.00101 -0.00298 -0.00399 2.04013 A10 2.30490 0.00053 0.00112 0.00350 0.00462 2.30952 A11 1.93418 -0.00008 -0.00011 -0.00054 -0.00064 1.93354 A12 2.04410 -0.00045 -0.00101 -0.00297 -0.00397 2.04013 A13 1.83673 0.00029 -0.00023 0.00149 0.00126 1.83799 A14 1.83673 0.00030 -0.00023 0.00151 0.00127 1.83800 D1 -2.08076 -0.00003 -0.00014 0.00059 0.00044 -2.08032 D2 2.08495 0.00004 0.00035 0.00175 0.00210 2.08705 D3 0.00211 0.00000 0.00011 0.00112 0.00123 0.00334 D4 2.08085 0.00003 0.00016 -0.00087 -0.00070 2.08015 D5 -2.08484 -0.00004 -0.00033 -0.00202 -0.00236 -2.08720 D6 -0.00201 0.00000 -0.00009 -0.00142 -0.00151 -0.00352 D7 -0.00016 0.00000 0.00001 0.00018 0.00019 0.00003 D8 3.14134 0.00000 0.00000 -0.00033 -0.00033 3.14102 D9 -3.14131 0.00000 0.00004 -0.00003 0.00001 -3.14130 D10 0.00019 -0.00001 0.00003 -0.00054 -0.00051 -0.00032 D11 -0.00145 0.00000 -0.00009 -0.00038 -0.00047 -0.00192 D12 3.14052 0.00000 -0.00006 -0.00056 -0.00062 3.13989 D13 0.00115 0.00001 0.00004 0.00121 0.00125 0.00240 D14 -3.14052 0.00000 0.00004 0.00079 0.00083 -3.13969 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.006866 0.001800 NO RMS Displacement 0.002039 0.001200 NO Predicted change in Energy=-6.816394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861242 0.711194 -0.068952 2 6 0 0.953309 2.026805 -0.068547 3 6 0 -0.110342 2.822970 -0.068805 4 1 0 -1.237108 0.209620 0.834306 5 1 0 2.011592 2.229825 -0.067528 6 1 0 -0.213812 3.895571 -0.068089 7 1 0 -1.238714 0.206301 -0.969591 8 8 0 0.570107 0.693158 -0.070222 9 8 0 -1.281931 2.079438 -0.071080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241301 0.000000 3 C 2.241305 1.328621 0.000000 4 H 1.099421 2.985838 2.985768 0.000000 5 H 3.249526 1.077580 2.203276 3.930468 0.000000 6 H 3.249527 2.203284 1.077580 3.930354 2.779772 7 H 1.099342 2.988491 2.988577 1.803901 3.933554 8 O 1.431464 1.387610 2.235870 2.077981 2.106948 9 O 1.431459 2.235861 1.387612 2.077968 3.296956 6 7 8 9 6 H 0.000000 7 H 3.933680 0.000000 8 O 3.296966 2.077914 0.000000 9 O 2.106947 2.077939 2.313400 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152552 -0.000030 0.001011 2 6 0 -0.988020 0.664333 0.000255 3 6 0 -0.988058 -0.664288 0.000416 4 1 0 1.778929 -0.000104 0.904548 5 1 0 -1.784699 1.389924 0.000692 6 1 0 -1.784764 -1.389848 0.001006 7 1 0 1.783350 0.000031 -0.899347 8 8 0 0.309300 1.156694 -0.000998 9 8 0 0.309243 -1.156706 -0.001127 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8843189 8.5765087 4.4910318 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3125839731 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000046 0.000045 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116106287 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0088 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 0.000077462 0.000099576 -0.000013435 2 6 -0.000274484 0.000110420 0.000030329 3 6 0.000181929 -0.000236795 -0.000009598 4 1 -0.000004581 -0.000011209 -0.000025312 5 1 0.000036672 -0.000091193 0.000001204 6 1 -0.000096867 0.000009314 -0.000006403 7 1 -0.000003875 0.000003104 0.000051447 8 8 0.000049357 0.000054115 -0.000027037 9 8 0.000034387 0.000062668 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274484 RMS 0.000091823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167727 RMS 0.000054842 Search for a local minimum. Step number 5 out of a maximum of 47 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= -7.54D-06 DEPred=-6.82D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 8.7782D-01 3.2176D-02 Trust test= 1.11D+00 RLast= 1.07D-02 DXMaxT set to 5.22D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00260 0.01407 0.01878 0.02398 0.06835 Eigenvalues --- 0.08614 0.11364 0.11468 0.11852 0.16000 Eigenvalues --- 0.22510 0.24389 0.28623 0.29510 0.31600 Eigenvalues --- 0.31780 0.31911 0.34714 0.34903 0.39989 Eigenvalues --- 0.61560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.25093653D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11108 -0.11108 Iteration 1 RMS(Cart)= 0.00086758 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07760 -0.00001 0.00011 -0.00005 0.00006 2.07766 R2 2.07745 -0.00004 0.00010 -0.00014 -0.00004 2.07741 R3 2.70507 -0.00006 -0.00006 -0.00013 -0.00019 2.70488 R4 2.70507 -0.00006 -0.00005 -0.00014 -0.00019 2.70487 R5 2.51073 -0.00017 -0.00010 -0.00015 -0.00025 2.51048 R6 2.03633 0.00002 -0.00001 0.00007 0.00006 2.03639 R7 2.62220 -0.00011 0.00019 -0.00036 -0.00016 2.62204 R8 2.03633 0.00002 -0.00001 0.00007 0.00006 2.03639 R9 2.62221 -0.00011 0.00019 -0.00035 -0.00016 2.62205 A1 1.92428 -0.00003 -0.00025 -0.00030 -0.00055 1.92372 A2 1.91434 0.00000 0.00010 0.00000 0.00010 1.91444 A3 1.91433 0.00001 0.00009 0.00006 0.00015 1.91448 A4 1.91433 0.00001 0.00010 0.00005 0.00015 1.91448 A5 1.91438 -0.00001 0.00010 -0.00004 0.00006 1.91444 A6 1.88169 0.00002 -0.00014 0.00025 0.00011 1.88180 A7 2.30950 0.00008 0.00051 0.00040 0.00092 2.31042 A8 1.93355 0.00004 -0.00007 0.00011 0.00004 1.93359 A9 2.04013 -0.00012 -0.00044 -0.00051 -0.00096 2.03917 A10 2.30952 0.00008 0.00051 0.00039 0.00090 2.31042 A11 1.93354 0.00004 -0.00007 0.00013 0.00006 1.93360 A12 2.04013 -0.00012 -0.00044 -0.00052 -0.00096 2.03917 A13 1.83799 -0.00005 0.00014 -0.00025 -0.00011 1.83788 A14 1.83800 -0.00005 0.00014 -0.00026 -0.00012 1.83788 D1 -2.08032 -0.00001 0.00005 0.00183 0.00188 -2.07844 D2 2.08705 0.00002 0.00023 0.00218 0.00241 2.08946 D3 0.00334 0.00001 0.00014 0.00205 0.00219 0.00553 D4 2.08015 0.00001 -0.00008 -0.00132 -0.00140 2.07875 D5 -2.08720 -0.00002 -0.00026 -0.00169 -0.00195 -2.08915 D6 -0.00352 0.00000 -0.00017 -0.00150 -0.00167 -0.00519 D7 0.00003 0.00000 0.00002 -0.00020 -0.00018 -0.00015 D8 3.14102 0.00000 -0.00004 0.00015 0.00011 3.14112 D9 -3.14130 0.00001 0.00000 0.00064 0.00064 -3.14066 D10 -0.00032 0.00001 -0.00006 0.00098 0.00092 0.00061 D11 -0.00192 -0.00001 -0.00005 -0.00188 -0.00193 -0.00385 D12 3.13989 0.00000 -0.00007 -0.00119 -0.00126 3.13864 D13 0.00240 -0.00001 0.00014 0.00036 0.00050 0.00290 D14 -3.13969 0.00000 0.00009 0.00064 0.00074 -3.13895 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002609 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-3.086453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861042 0.711456 -0.069157 2 6 0 0.953317 2.026924 -0.068262 3 6 0 -0.110232 2.823003 -0.068887 4 1 0 -1.236299 0.210271 0.834608 5 1 0 2.011812 2.228986 -0.066585 6 1 0 -0.214679 3.895539 -0.067775 7 1 0 -1.239435 0.205783 -0.968945 8 8 0 0.570204 0.693344 -0.071603 9 8 0 -1.281786 2.079576 -0.071902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241061 0.000000 3 C 2.241059 1.328488 0.000000 4 H 1.099452 2.984932 2.985079 0.000000 5 H 3.249030 1.077610 2.203619 3.929069 0.000000 6 H 3.249026 2.203619 1.077610 3.929275 2.781126 7 H 1.099320 2.989305 2.989154 1.803561 3.934236 8 O 1.431363 1.387524 2.235722 2.077987 2.106290 9 O 1.431358 2.235727 1.387527 2.078011 3.296990 6 7 8 9 6 H 0.000000 7 H 3.934022 0.000000 8 O 3.296985 2.077915 0.000000 9 O 2.106290 2.077879 2.313333 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152365 0.000025 0.001579 2 6 0 -0.988008 0.664222 0.000686 3 6 0 -0.987977 -0.664266 0.000371 4 1 0 1.777777 0.000160 0.905822 5 1 0 -1.784081 1.390522 0.001586 6 1 0 -1.784014 -1.390604 0.001045 7 1 0 1.784626 -0.000082 -0.897726 8 8 0 0.309184 1.156673 -0.001779 9 8 0 0.309242 -1.156659 -0.001539 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8864342 8.5767033 4.4915828 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3234727061 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000062 -0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116106592 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0088 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 -0.000036124 -0.000050192 -0.000022818 2 6 -0.000019800 0.000021534 -0.000024647 3 6 0.000024274 -0.000012163 0.000055604 4 1 0.000003817 0.000016075 0.000012875 5 1 -0.000003792 0.000006593 -0.000009285 6 1 0.000007570 -0.000001538 0.000002484 7 1 0.000022201 0.000017355 0.000025233 8 8 -0.000009355 0.000006273 0.000004927 9 8 0.000011209 -0.000003936 -0.000044372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055604 RMS 0.000022753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037953 RMS 0.000013373 Search for a local minimum. Step number 6 out of a maximum of 47 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= -3.05D-07 DEPred=-3.09D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 5.85D-03 DXMaxT set to 5.22D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00195 0.01660 0.01862 0.02400 0.06829 Eigenvalues --- 0.09694 0.11072 0.11468 0.12422 0.16000 Eigenvalues --- 0.22511 0.24758 0.28624 0.29426 0.31601 Eigenvalues --- 0.31826 0.32035 0.34714 0.34940 0.40613 Eigenvalues --- 0.59203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.57022594D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84761 0.21664 -0.06425 Iteration 1 RMS(Cart)= 0.00107303 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07766 0.00000 0.00005 -0.00002 0.00003 2.07770 R2 2.07741 -0.00004 0.00006 -0.00016 -0.00009 2.07732 R3 2.70488 0.00000 0.00000 -0.00006 -0.00006 2.70482 R4 2.70487 0.00000 0.00000 -0.00005 -0.00005 2.70482 R5 2.51048 -0.00004 -0.00002 -0.00012 -0.00014 2.51034 R6 2.03639 0.00000 -0.00001 0.00002 0.00001 2.03640 R7 2.62204 0.00001 0.00014 -0.00014 -0.00001 2.62203 R8 2.03639 0.00000 -0.00001 0.00002 0.00001 2.03640 R9 2.62205 0.00001 0.00013 -0.00014 -0.00001 2.62204 A1 1.92372 0.00001 -0.00006 -0.00001 -0.00007 1.92366 A2 1.91444 0.00001 0.00004 0.00001 0.00006 1.91450 A3 1.91448 -0.00001 0.00003 -0.00005 -0.00001 1.91447 A4 1.91448 -0.00001 0.00003 -0.00004 -0.00001 1.91448 A5 1.91444 0.00001 0.00005 0.00001 0.00006 1.91450 A6 1.88180 -0.00002 -0.00010 0.00007 -0.00003 1.88177 A7 2.31042 -0.00001 0.00016 0.00015 0.00030 2.31072 A8 1.93359 0.00000 -0.00005 0.00005 0.00000 1.93360 A9 2.03917 0.00001 -0.00011 -0.00019 -0.00031 2.03887 A10 2.31042 -0.00001 0.00016 0.00014 0.00030 2.31072 A11 1.93360 0.00000 -0.00005 0.00005 0.00000 1.93360 A12 2.03917 0.00001 -0.00011 -0.00019 -0.00030 2.03887 A13 1.83788 0.00001 0.00010 -0.00009 0.00000 1.83789 A14 1.83788 0.00001 0.00010 -0.00010 0.00000 1.83789 D1 -2.07844 0.00001 -0.00026 0.00270 0.00244 -2.07599 D2 2.08946 0.00000 -0.00023 0.00273 0.00249 2.09196 D3 0.00553 0.00000 -0.00025 0.00269 0.00244 0.00797 D4 2.07875 -0.00002 0.00017 -0.00313 -0.00296 2.07579 D5 -2.08915 0.00000 0.00015 -0.00316 -0.00302 -2.09217 D6 -0.00519 -0.00001 0.00016 -0.00316 -0.00300 -0.00819 D7 -0.00015 0.00001 0.00004 0.00020 0.00024 0.00009 D8 3.14112 -0.00001 -0.00004 -0.00070 -0.00074 3.14038 D9 -3.14066 0.00000 -0.00010 0.00006 -0.00003 -3.14070 D10 0.00061 -0.00002 -0.00017 -0.00084 -0.00101 -0.00041 D11 -0.00385 0.00001 0.00026 -0.00119 -0.00093 -0.00478 D12 3.13864 0.00001 0.00015 -0.00131 -0.00115 3.13748 D13 0.00290 0.00002 0.00000 0.00250 0.00250 0.00540 D14 -3.13895 0.00001 -0.00006 0.00175 0.00169 -3.13726 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003522 0.001800 NO RMS Displacement 0.001073 0.001200 YES Predicted change in Energy=-1.264844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861006 0.711503 -0.069459 2 6 0 0.953314 2.026983 -0.068328 3 6 0 -0.110177 2.823017 -0.068543 4 1 0 -1.235696 0.211543 0.835241 5 1 0 2.011875 2.228724 -0.066018 6 1 0 -0.214949 3.895526 -0.066540 7 1 0 -1.239987 0.204580 -0.968233 8 8 0 0.570207 0.693407 -0.072864 9 8 0 -1.281722 2.079599 -0.073765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241037 0.000000 3 C 2.241034 1.328415 0.000000 4 H 1.099470 2.983961 2.983859 0.000000 5 H 3.248910 1.077616 2.203701 3.927850 0.000000 6 H 3.248907 2.203700 1.077616 3.927705 2.781541 7 H 1.099270 2.990243 2.990339 1.803493 3.935195 8 O 1.431331 1.387521 2.235661 2.078012 2.106099 9 O 1.431330 2.235663 1.387521 2.077990 3.296981 6 7 8 9 6 H 0.000000 7 H 3.935332 0.000000 8 O 3.296979 2.077845 0.000000 9 O 2.106098 2.077863 2.313259 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152344 0.000009 0.002381 2 6 0 -0.988005 0.664199 0.000692 3 6 0 -0.987992 -0.664216 0.000902 4 1 0 1.776024 -0.000067 0.907841 5 1 0 -1.783851 1.390755 0.001800 6 1 0 -1.783825 -1.390786 0.002167 7 1 0 1.786367 0.000094 -0.895622 8 8 0 0.309190 1.156632 -0.002422 9 8 0 0.309211 -1.156627 -0.002583 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8867487 8.5770928 4.4917739 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3268934708 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000089 0.000007 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116106755 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0088 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 -0.000043948 -0.000058427 -0.000032009 2 6 0.000075554 -0.000044420 0.000049952 3 6 -0.000063980 0.000060999 -0.000003216 4 1 0.000009062 0.000004030 0.000035256 5 1 -0.000013669 0.000036715 -0.000001035 6 1 0.000039154 -0.000002669 -0.000009134 7 1 0.000012949 0.000024626 0.000021338 8 8 -0.000012518 -0.000007082 -0.000047101 9 8 -0.000002605 -0.000013773 -0.000014051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075554 RMS 0.000034918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043883 RMS 0.000019920 Search for a local minimum. Step number 7 out of a maximum of 47 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 7 DE= -1.63D-07 DEPred=-1.26D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.64D-03 DXMaxT set to 5.22D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00026 0.01826 0.02400 0.03684 0.06826 Eigenvalues --- 0.09906 0.11468 0.12124 0.16000 0.17212 Eigenvalues --- 0.22511 0.24826 0.28624 0.29212 0.31539 Eigenvalues --- 0.31604 0.32035 0.34714 0.35185 0.42452 Eigenvalues --- 0.75616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.81154433D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13687 -0.10144 0.12963 -0.16506 Iteration 1 RMS(Cart)= 0.00448168 RMS(Int)= 0.00001653 Iteration 2 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 0.00002 0.00017 0.00001 0.00017 2.07787 R2 2.07732 -0.00003 0.00013 -0.00051 -0.00038 2.07694 R3 2.70482 0.00002 -0.00010 -0.00010 -0.00021 2.70462 R4 2.70482 0.00002 -0.00009 -0.00008 -0.00018 2.70464 R5 2.51034 0.00004 -0.00018 -0.00038 -0.00055 2.50979 R6 2.03640 -0.00001 -0.00001 0.00007 0.00006 2.03646 R7 2.62203 0.00002 0.00028 -0.00034 -0.00006 2.62197 R8 2.03640 -0.00001 -0.00001 0.00007 0.00006 2.03646 R9 2.62204 0.00002 0.00028 -0.00035 -0.00008 2.62196 A1 1.92366 0.00002 -0.00040 0.00003 -0.00037 1.92329 A2 1.91450 -0.00001 0.00016 0.00001 0.00018 1.91467 A3 1.91447 0.00000 0.00014 -0.00009 0.00006 1.91452 A4 1.91448 0.00000 0.00015 -0.00007 0.00009 1.91456 A5 1.91450 -0.00001 0.00016 0.00002 0.00019 1.91469 A6 1.88177 -0.00001 -0.00021 0.00010 -0.00013 1.88164 A7 2.31072 -0.00004 0.00084 0.00038 0.00122 2.31194 A8 1.93360 -0.00001 -0.00010 0.00013 0.00002 1.93361 A9 2.03887 0.00004 -0.00073 -0.00050 -0.00123 2.03763 A10 2.31072 -0.00003 0.00084 0.00036 0.00120 2.31192 A11 1.93360 -0.00001 -0.00010 0.00013 0.00002 1.93361 A12 2.03887 0.00004 -0.00073 -0.00050 -0.00122 2.03764 A13 1.83789 0.00001 0.00021 -0.00023 -0.00004 1.83784 A14 1.83789 0.00001 0.00021 -0.00024 -0.00006 1.83783 D1 -2.07599 0.00002 0.00047 0.01062 0.01109 -2.06490 D2 2.09196 0.00000 0.00077 0.01062 0.01139 2.10334 D3 0.00797 0.00002 0.00061 0.01057 0.01118 0.01915 D4 2.07579 -0.00002 -0.00057 -0.01139 -0.01196 2.06382 D5 -2.09217 0.00000 -0.00087 -0.01140 -0.01227 -2.10443 D6 -0.00819 -0.00001 -0.00072 -0.01141 -0.01213 -0.02032 D7 0.00009 0.00000 0.00006 0.00037 0.00043 0.00052 D8 3.14038 0.00000 -0.00015 -0.00200 -0.00216 3.13823 D9 -3.14070 0.00001 0.00002 0.00087 0.00089 -3.13981 D10 -0.00041 0.00002 -0.00019 -0.00151 -0.00170 -0.00211 D11 -0.00478 -0.00002 -0.00027 -0.00575 -0.00603 -0.01080 D12 3.13748 -0.00001 -0.00031 -0.00535 -0.00565 3.13183 D13 0.00540 -0.00001 0.00057 0.00810 0.00866 0.01407 D14 -3.13726 0.00000 0.00039 0.00613 0.00653 -3.13074 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013589 0.001800 NO RMS Displacement 0.004482 0.001200 NO Predicted change in Energy=-4.578093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860838 0.711721 -0.070746 2 6 0 0.953293 2.027202 -0.068074 3 6 0 -0.109971 2.823051 -0.067598 4 1 0 -1.232545 0.216537 0.837913 5 1 0 2.012120 2.227655 -0.062715 6 1 0 -0.216050 3.895451 -0.062134 7 1 0 -1.242942 0.199870 -0.965148 8 8 0 0.570247 0.693680 -0.079052 9 8 0 -1.281455 2.079715 -0.080956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240885 0.000000 3 C 2.240876 1.328122 0.000000 4 H 1.099561 2.979465 2.978933 0.000000 5 H 3.248385 1.077647 2.204040 3.922190 0.000000 6 H 3.248378 2.204031 1.077648 3.921449 2.783215 7 H 1.099069 2.994551 2.995046 1.803168 3.939762 8 O 1.431222 1.387489 2.235408 2.078112 2.105313 9 O 1.431233 2.235402 1.387480 2.078015 3.296946 6 7 8 9 6 H 0.000000 7 H 3.940465 0.000000 8 O 3.296951 2.077659 0.000000 9 O 2.105313 2.077762 2.312983 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152227 -0.000014 0.005814 2 6 0 -0.987992 0.664072 0.001402 3 6 0 -0.988000 -0.664049 0.002494 4 1 0 1.768519 -0.000446 0.916429 5 1 0 -1.782959 1.391633 0.003907 6 1 0 -1.782990 -1.391582 0.005778 7 1 0 1.793800 0.000381 -0.886562 8 8 0 0.309159 1.156489 -0.005697 9 8 0 0.309119 -1.156494 -0.006530 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8882800 8.5784389 4.4926107 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3409780327 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.19D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000379 0.000011 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116107413 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0088 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 -0.000083173 -0.000102040 -0.000074264 2 6 0.000476346 -0.000297567 0.000195787 3 6 -0.000411730 0.000379318 -0.000081886 4 1 0.000016941 -0.000017444 0.000130361 5 1 -0.000060128 0.000158767 0.000008468 6 1 0.000168908 -0.000012771 -0.000031923 7 1 0.000006049 0.000047082 0.000005541 8 8 -0.000052808 -0.000073424 -0.000161576 9 8 -0.000060406 -0.000081923 0.000009492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476346 RMS 0.000174266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352160 RMS 0.000095865 Search for a local minimum. Step number 8 out of a maximum of 47 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 7 8 DE= -6.58D-07 DEPred=-4.58D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 3.19D-02 DXMaxT set to 5.22D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- -0.43971 0.00027 0.01825 0.02401 0.03931 Eigenvalues --- 0.06825 0.09855 0.11468 0.12567 0.16000 Eigenvalues --- 0.22509 0.24588 0.28315 0.28664 0.29734 Eigenvalues --- 0.31427 0.31604 0.34501 0.34714 0.35901 Eigenvalues --- 0.44800 Use linear search instead of GDIIS. RFO step: Lambda=-4.39710326D-01 EMin=-4.39709629D-01 I= 1 Eig= -4.40D-01 Dot1= -3.33D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.33D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.27D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.522) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09542704 RMS(Int)= 0.01769784 Iteration 2 RMS(Cart)= 0.01137655 RMS(Int)= 0.00416057 Iteration 3 RMS(Cart)= 0.00031480 RMS(Int)= 0.00415090 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00415090 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00415090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07787 0.00011 0.00000 0.08836 0.08836 2.16623 R2 2.07694 -0.00003 0.00000 -0.00147 -0.00147 2.07547 R3 2.70462 0.00008 0.00000 0.09739 0.09676 2.80138 R4 2.70464 0.00008 0.00000 0.08596 0.08589 2.79053 R5 2.50979 0.00035 0.00000 0.26424 0.26433 2.77412 R6 2.03646 -0.00003 0.00000 -0.01113 -0.01113 2.02533 R7 2.62197 0.00011 0.00000 0.06312 0.06331 2.68529 R8 2.03646 -0.00003 0.00000 -0.01121 -0.01121 2.02524 R9 2.62196 0.00011 0.00000 0.07358 0.07402 2.69598 A1 1.92329 0.00005 0.00000 0.04322 0.04343 1.96671 A2 1.91467 -0.00005 0.00000 -0.04563 -0.04551 1.86916 A3 1.91452 0.00002 0.00000 0.01347 0.01559 1.93011 A4 1.91456 0.00001 0.00000 0.00543 0.00656 1.92112 A5 1.91469 -0.00005 0.00000 -0.05366 -0.05440 1.86029 A6 1.88164 0.00003 0.00000 0.03669 0.03521 1.91685 A7 2.31194 -0.00014 0.00000 -0.21871 -0.21843 2.09351 A8 1.93361 -0.00005 0.00000 -0.02192 -0.02338 1.91023 A9 2.03763 0.00020 0.00000 0.24054 0.23873 2.27636 A10 2.31192 -0.00014 0.00000 -0.21793 -0.21761 2.09432 A11 1.93361 -0.00005 0.00000 -0.02127 -0.02204 1.91158 A12 2.03764 0.00020 0.00000 0.23932 0.23903 2.27668 A13 1.83784 0.00004 0.00000 0.00351 0.00235 1.84019 A14 1.83783 0.00004 0.00000 0.00238 0.00172 1.83955 D1 -2.06490 0.00005 0.00000 0.04958 0.05174 -2.01316 D2 2.10334 0.00001 0.00000 0.02163 0.02314 2.12648 D3 0.01915 0.00005 0.00000 0.06151 0.06435 0.08350 D4 2.06382 -0.00004 0.00000 -0.03195 -0.03083 2.03299 D5 -2.10443 0.00000 0.00000 -0.00398 -0.00246 -2.10690 D6 -0.02032 -0.00001 0.00000 -0.00634 -0.00590 -0.02623 D7 0.00052 -0.00002 0.00000 -0.02451 -0.01370 -0.01318 D8 3.13823 0.00001 0.00000 0.01555 0.02406 -3.12090 D9 -3.13981 0.00005 0.00000 0.05915 0.06080 -3.07901 D10 -0.00211 0.00009 0.00000 0.09921 0.09856 0.09645 D11 -0.01080 -0.00009 0.00000 -0.09785 -0.09671 -0.10752 D12 3.13183 -0.00002 0.00000 -0.02841 -0.01149 3.12034 D13 0.01407 -0.00005 0.00000 -0.05594 -0.05468 -0.04061 D14 -3.13074 -0.00002 0.00000 -0.02387 -0.01292 3.13953 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.332899 0.001800 NO RMS Displacement 0.101397 0.001200 NO Predicted change in Energy=-7.881051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895218 0.668617 -0.078639 2 6 0 1.006000 1.980770 -0.037025 3 6 0 -0.167793 2.860738 -0.090786 4 1 0 -1.219204 0.140039 0.885563 5 1 0 1.990832 2.403086 -0.016491 6 1 0 -0.039887 3.924771 -0.097244 7 1 0 -1.312607 0.199400 -0.979675 8 8 0 0.585949 0.625968 -0.122402 9 8 0 -1.356212 2.071494 -0.081809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310434 0.000000 3 C 2.309695 1.467999 0.000000 4 H 1.146320 3.031665 3.075862 0.000000 5 H 3.367718 1.071759 2.207855 4.029816 0.000000 6 H 3.366672 2.208313 1.071713 4.084226 2.538872 7 H 1.098292 3.072101 3.030420 1.868519 4.086156 8 O 1.482427 1.420993 2.358670 2.123841 2.267832 9 O 1.476682 2.364377 1.426649 2.164509 3.364063 6 7 8 9 6 H 0.000000 7 H 4.034463 0.000000 8 O 3.357738 2.126357 0.000000 9 O 2.273232 2.076729 2.421401 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180648 0.028787 0.011972 2 6 0 -1.027389 0.708607 0.034736 3 6 0 -0.990707 -0.758030 -0.016756 4 1 0 1.788445 0.103155 0.981044 5 1 0 -1.969094 1.220183 0.046933 6 1 0 -1.905180 -1.316721 -0.029890 7 1 0 1.814850 -0.009451 -0.883892 8 8 0 0.297047 1.217937 -0.040570 9 8 0 0.364911 -1.202106 0.003831 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3383466 7.7927057 4.1475226 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 170.7324081857 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 3.49D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.003025 0.000108 -0.012955 Ang= 1.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=11363506. 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) = -267.081473394 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0113 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 0.011638592 0.012445491 0.018323614 2 6 -0.123639578 0.054322709 -0.010897983 3 6 0.085001552 -0.103120174 0.009569255 4 1 0.004474828 0.014822696 -0.023575158 5 1 0.013109011 -0.018051551 -0.001049638 6 1 -0.021263329 0.007514002 0.001042744 7 1 0.003934601 -0.002771808 0.003699507 8 8 -0.005449300 0.028782342 0.003641224 9 8 0.032193624 0.006056294 -0.000753565 ------------------------------------------------------------------- Cartesian Forces: Max 0.123639578 RMS 0.038834447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104588859 RMS 0.022529861 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 ITU= 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99597. Iteration 1 RMS(Cart)= 0.09163980 RMS(Int)= 0.01783312 Iteration 2 RMS(Cart)= 0.01675883 RMS(Int)= 0.00028275 Iteration 3 RMS(Cart)= 0.00031571 RMS(Int)= 0.00001628 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16623 -0.02793 -0.08800 0.00000 -0.08800 2.07823 R2 2.07547 -0.00335 0.00146 0.00000 0.00146 2.07693 R3 2.80138 -0.03207 -0.09637 0.00000 -0.09637 2.70501 R4 2.79053 -0.02982 -0.08554 0.00000 -0.08554 2.70499 R5 2.77412 -0.10459 -0.26326 0.00000 -0.26327 2.51085 R6 2.02533 0.00491 0.01108 0.00000 0.01108 2.03641 R7 2.68529 -0.03280 -0.06306 0.00000 -0.06306 2.62223 R8 2.02524 0.00492 0.01117 0.00000 0.01117 2.03641 R9 2.69598 -0.03537 -0.07372 0.00000 -0.07372 2.62226 A1 1.96671 -0.00150 -0.04325 0.00000 -0.04325 1.92346 A2 1.86916 0.00666 0.04533 0.00000 0.04533 1.91449 A3 1.93011 -0.00233 -0.01553 0.00000 -0.01554 1.91457 A4 1.92112 -0.00159 -0.00653 0.00000 -0.00654 1.91458 A5 1.86029 0.00833 0.05418 0.00000 0.05419 1.91448 A6 1.91685 -0.01016 -0.03506 0.00000 -0.03506 1.88179 A7 2.09351 0.01575 0.21755 0.00000 0.21755 2.31106 A8 1.91023 0.01264 0.02329 0.00000 0.02330 1.93352 A9 2.27636 -0.02816 -0.23777 0.00000 -0.23776 2.03860 A10 2.09432 0.01658 0.21673 0.00000 0.21673 2.31104 A11 1.91158 0.01139 0.02195 0.00000 0.02195 1.93353 A12 2.27668 -0.02789 -0.23807 0.00000 -0.23807 2.03861 A13 1.84019 -0.00730 -0.00234 0.00000 -0.00233 1.83786 A14 1.83955 -0.00614 -0.00171 0.00000 -0.00171 1.83784 D1 -2.01316 0.00203 -0.05153 0.00000 -0.05154 -2.06470 D2 2.12648 0.00061 -0.02304 0.00000 -0.02305 2.10343 D3 0.08350 -0.00255 -0.06409 0.00000 -0.06411 0.01939 D4 2.03299 -0.00079 0.03071 0.00000 0.03070 2.06369 D5 -2.10690 0.00130 0.00245 0.00000 0.00244 -2.10445 D6 -0.02623 -0.00128 0.00588 0.00000 0.00588 -0.02035 D7 -0.01318 -0.00055 0.01365 0.00000 0.01362 0.00044 D8 -3.12090 -0.00214 -0.02396 0.00000 -0.02399 3.13829 D9 -3.07901 -0.00198 -0.06056 0.00000 -0.06056 -3.13957 D10 0.09645 -0.00357 -0.09816 0.00000 -0.09817 -0.00172 D11 -0.10752 0.00292 0.09632 0.00000 0.09633 -0.01119 D12 3.12034 -0.00157 0.01145 0.00000 0.01137 3.13171 D13 -0.04061 0.00295 0.05446 0.00000 0.05446 0.01385 D14 3.13953 -0.00015 0.01286 0.00000 0.01282 -3.13083 Item Value Threshold Converged? Maximum Force 0.104589 0.000450 NO RMS Force 0.022530 0.000300 NO Maximum Displacement 0.331576 0.001800 NO RMS Displacement 0.100981 0.001200 NO Predicted change in Energy=-2.913955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860988 0.711530 -0.070818 2 6 0 0.953501 2.027003 -0.067905 3 6 0 -0.110214 2.823191 -0.067664 4 1 0 -1.232561 0.216207 0.838048 5 1 0 2.012127 2.228381 -0.062425 6 1 0 -0.215350 3.895660 -0.062270 7 1 0 -1.243192 0.199857 -0.965276 8 8 0 0.570301 0.693387 -0.079196 9 8 0 -1.281765 2.079667 -0.081004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241171 0.000000 3 C 2.241157 1.328685 0.000000 4 H 1.099750 2.979698 2.979319 0.000000 5 H 3.248954 1.077623 2.204123 3.922716 0.000000 6 H 3.248939 2.204115 1.077624 3.922202 2.782351 7 H 1.099065 2.994863 2.995201 1.803430 3.940451 8 O 1.431429 1.387624 2.235911 2.078305 2.106027 9 O 1.431417 2.235925 1.387638 2.078356 3.297300 6 7 8 9 6 H 0.000000 7 H 3.940919 0.000000 8 O 3.297285 2.077852 0.000000 9 O 2.106045 2.077766 2.313423 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152350 0.000092 0.005836 2 6 0 -0.988143 0.664261 0.001527 3 6 0 -0.988021 -0.664424 0.002428 4 1 0 1.768623 -0.000058 0.916692 5 1 0 -1.783802 1.391030 0.004083 6 1 0 -1.783561 -1.391320 0.005621 7 1 0 1.793889 0.000334 -0.886561 8 8 0 0.309129 1.156739 -0.005832 9 8 0 0.309337 -1.156684 -0.006490 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8858392 8.5750441 4.4910963 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3124156422 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000000 -0.000049 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.003013 -0.000108 0.012906 Ang= -1.52 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116108077 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0088 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 -0.000029963 -0.000039723 0.000009530 2 6 -0.000194277 0.000044215 0.000165645 3 6 0.000096191 -0.000166491 -0.000057054 4 1 0.000045659 0.000048543 0.000022882 5 1 -0.000027342 0.000066728 0.000005588 6 1 0.000070412 -0.000007577 -0.000026427 7 1 0.000022450 0.000037099 0.000023608 8 8 -0.000081674 0.000070115 -0.000150551 9 8 0.000098543 -0.000052910 0.000006779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194277 RMS 0.000080528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272076 RMS 0.000062026 Search for a local minimum. Step number 10 out of a maximum of 47 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 5 6 7 9 8 10 ITU= 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00144 0.01807 0.02400 0.03036 0.06815 Eigenvalues --- 0.07607 0.10755 0.11469 0.12465 0.16000 Eigenvalues --- 0.20062 0.22512 0.28609 0.28801 0.31138 Eigenvalues --- 0.31598 0.31610 0.34714 0.35136 0.39056 Eigenvalues --- 0.55252 RFO step: Lambda=-1.44809583D-03 EMin=-1.44415299D-03 I= 1 Eig= -1.44D-03 Dot1= -4.53D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.53D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.08D-08. Quartic linear search produced a step of -0.00811. Iteration 1 RMS(Cart)= 0.07585186 RMS(Int)= 0.00989547 Iteration 2 RMS(Cart)= 0.00967447 RMS(Int)= 0.00253401 Iteration 3 RMS(Cart)= 0.00006638 RMS(Int)= 0.00253320 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00253320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07823 -0.00002 0.00000 0.00736 0.00736 2.08558 R2 2.07693 -0.00004 0.00000 -0.00813 -0.00813 2.06881 R3 2.70501 -0.00008 0.00000 0.00021 -0.00095 2.70406 R4 2.70499 -0.00008 0.00000 0.00016 -0.00094 2.70404 R5 2.51085 -0.00027 -0.00001 -0.00112 0.00027 2.51113 R6 2.03641 -0.00001 0.00000 0.00029 0.00029 2.03671 R7 2.62223 -0.00005 0.00000 0.00103 0.00148 2.62371 R8 2.03641 -0.00001 0.00000 0.00029 0.00029 2.03670 R9 2.62226 -0.00005 0.00000 0.00111 0.00164 2.62389 A1 1.92346 0.00004 0.00000 0.00145 0.00133 1.92479 A2 1.91449 -0.00001 0.00000 -0.00090 0.00083 1.91531 A3 1.91457 0.00002 0.00000 -0.00005 0.00166 1.91623 A4 1.91458 0.00001 0.00000 -0.00013 0.00195 1.91653 A5 1.91448 -0.00001 0.00000 -0.00049 0.00160 1.91608 A6 1.88179 -0.00004 0.00000 0.00008 -0.00754 1.87424 A7 2.31106 -0.00008 0.00001 -0.00111 0.00023 2.31129 A8 1.93352 0.00002 0.00000 0.00032 -0.00295 1.93057 A9 2.03860 0.00006 -0.00001 0.00074 0.00205 2.04065 A10 2.31104 -0.00008 0.00001 -0.00106 0.00028 2.31132 A11 1.93353 0.00002 0.00000 0.00001 -0.00314 1.93038 A12 2.03861 0.00006 -0.00001 0.00095 0.00226 2.04087 A13 1.83786 0.00000 0.00000 -0.00290 -0.01092 1.82694 A14 1.83784 0.00000 0.00000 -0.00285 -0.01068 1.82716 D1 -2.06470 0.00006 0.00000 0.22316 0.22418 -1.84052 D2 2.10343 0.00001 0.00000 0.22202 0.22077 2.32420 D3 0.01939 0.00005 0.00000 0.22263 0.22220 0.24159 D4 2.06369 -0.00004 0.00000 -0.22144 -0.22248 1.84121 D5 -2.10445 0.00001 0.00000 -0.21999 -0.21876 -2.32321 D6 -0.02035 -0.00001 0.00000 -0.22038 -0.21996 -0.24031 D7 0.00044 -0.00002 0.00000 -0.00007 -0.00007 0.00037 D8 3.13829 0.00001 0.00000 -0.03629 -0.03604 3.10226 D9 -3.13957 0.00004 0.00000 0.04026 0.04002 -3.09956 D10 -0.00172 0.00007 0.00000 0.00404 0.00404 0.00233 D11 -0.01119 -0.00007 0.00000 -0.14268 -0.14214 -0.15333 D12 3.13171 -0.00002 0.00000 -0.10932 -0.10896 3.02275 D13 0.01385 -0.00003 0.00000 0.13641 0.13588 0.14973 D14 -3.13083 -0.00001 0.00000 0.10644 0.10610 -3.02473 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.241131 0.001800 NO RMS Displacement 0.083277 0.001200 NO Predicted change in Energy=-2.781701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858500 0.714875 -0.095559 2 6 0 0.949982 2.022339 -0.052861 3 6 0 -0.113690 2.818825 -0.054166 4 1 0 -1.161189 0.308956 0.885072 5 1 0 2.007381 2.221434 0.009401 6 1 0 -0.220377 3.889599 0.006371 7 1 0 -1.301336 0.124106 -0.903891 8 8 0 0.567979 0.696423 -0.206798 9 8 0 -1.278391 2.078326 -0.206080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.232015 0.000000 3 C 2.232277 1.328830 0.000000 4 H 1.103643 2.876185 2.877301 0.000000 5 H 3.239446 1.077779 2.204508 3.803184 0.000000 6 H 3.239825 2.204520 1.077778 3.805029 2.783107 7 H 1.094766 3.065285 3.064970 1.803940 4.022499 8 O 1.430928 1.388408 2.234403 2.081425 2.108147 9 O 1.430918 2.234337 1.388505 2.082071 3.295939 6 7 8 9 6 H 0.000000 7 H 4.021938 0.000000 8 O 3.295955 2.075529 0.000000 9 O 2.108374 2.075197 2.306239 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145668 -0.000578 0.070658 2 6 0 -0.984346 0.664923 0.025510 3 6 0 -0.985274 -0.663907 0.024392 4 1 0 1.611215 0.000231 1.071305 5 1 0 -1.778861 1.392581 0.054962 6 1 0 -1.780793 -1.390524 0.052323 7 1 0 1.916639 -0.001627 -0.706590 8 8 0 0.311567 1.152914 -0.075241 9 8 0 0.310372 -1.153325 -0.074179 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9068734 8.5730533 4.5179934 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.4623283363 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000063 0.007237 0.000313 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=11363506. 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) = -267.116305983 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0088 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 0.000796508 0.000986096 -0.000126868 2 6 0.000491633 -0.000378123 -0.000083861 3 6 -0.000559075 0.000220555 0.000192379 4 1 0.000436516 0.000719067 0.000144521 5 1 -0.000083283 0.000084510 0.000054043 6 1 0.000077147 -0.000068787 0.000126453 7 1 0.000131847 0.000114572 -0.000304591 8 8 -0.000896015 -0.000707423 0.000076270 9 8 -0.000395278 -0.000970467 -0.000078345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986096 RMS 0.000460337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115511 RMS 0.000384155 Search for a local minimum. Step number 11 out of a maximum of 47 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 8 10 11 ITU= 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- -0.00033 0.01797 0.02401 0.02997 0.06798 Eigenvalues --- 0.07591 0.10651 0.11411 0.12349 0.15986 Eigenvalues --- 0.20035 0.22370 0.26483 0.28498 0.31083 Eigenvalues --- 0.31440 0.31477 0.34714 0.35120 0.38131 Eigenvalues --- 0.55330 Use linear search instead of GDIIS. RFO step: Lambda=-5.75211824D-04 EMin=-3.25855792D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08639262 RMS(Int)= 0.06704605 Iteration 2 RMS(Cart)= 0.06430529 RMS(Int)= 0.00783370 Iteration 3 RMS(Cart)= 0.00325999 RMS(Int)= 0.00722910 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00722910 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00722910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08558 -0.00026 0.00000 0.01045 0.01045 2.09604 R2 2.06881 0.00011 0.00000 -0.01109 -0.01109 2.05771 R3 2.70406 -0.00096 0.00000 -0.01239 -0.01528 2.68878 R4 2.70404 -0.00096 0.00000 -0.01255 -0.01552 2.68852 R5 2.51113 0.00056 0.00000 0.00598 0.00967 2.52080 R6 2.03671 -0.00006 0.00000 0.00026 0.00026 2.03697 R7 2.62371 0.00000 0.00000 0.00455 0.00586 2.62957 R8 2.03670 -0.00007 0.00000 0.00020 0.00020 2.03691 R9 2.62389 -0.00006 0.00000 0.00425 0.00541 2.62930 A1 1.92479 0.00058 0.00000 0.01870 0.01837 1.94316 A2 1.91531 -0.00043 0.00000 -0.00715 -0.00321 1.91210 A3 1.91623 -0.00060 0.00000 -0.00880 -0.00481 1.91142 A4 1.91653 -0.00038 0.00000 0.00575 0.01223 1.92876 A5 1.91608 -0.00029 0.00000 0.00602 0.01249 1.92856 A6 1.87424 0.00112 0.00000 -0.01546 -0.03737 1.83688 A7 2.31129 -0.00005 0.00000 0.00090 0.00513 2.31642 A8 1.93057 -0.00009 0.00000 -0.01124 -0.02014 1.91043 A9 2.04065 0.00015 0.00000 0.00879 0.01272 2.05336 A10 2.31132 -0.00006 0.00000 0.00093 0.00516 2.31648 A11 1.93038 -0.00003 0.00000 -0.01072 -0.01982 1.91057 A12 2.04087 0.00009 0.00000 0.00816 0.01207 2.05295 A13 1.82694 -0.00048 0.00000 -0.03464 -0.05618 1.77076 A14 1.82716 -0.00050 0.00000 -0.03483 -0.05669 1.77047 D1 -1.84052 0.00034 0.00000 0.38416 0.38676 -1.45376 D2 2.32420 0.00013 0.00000 0.36187 0.35792 2.68212 D3 0.24159 0.00003 0.00000 0.36051 0.35825 0.59984 D4 1.84121 -0.00029 0.00000 -0.38548 -0.38801 1.45320 D5 -2.32321 -0.00013 0.00000 -0.36405 -0.36007 -2.68328 D6 -0.24031 -0.00009 0.00000 -0.36286 -0.36055 -0.60087 D7 0.00037 0.00002 0.00000 0.00098 0.00098 0.00135 D8 3.10226 0.00007 0.00000 -0.05193 -0.04964 3.05261 D9 -3.09956 -0.00017 0.00000 0.04867 0.04638 -3.05317 D10 0.00233 -0.00011 0.00000 -0.00423 -0.00423 -0.00190 D11 -0.15333 0.00017 0.00000 -0.22245 -0.21746 -0.37079 D12 3.02275 0.00002 0.00000 -0.18285 -0.17976 2.84299 D13 0.14973 0.00000 0.00000 0.22903 0.22402 0.37376 D14 -3.02473 0.00005 0.00000 0.18514 0.18203 -2.84270 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.401911 0.001800 NO RMS Displacement 0.148820 0.001200 NO Predicted change in Energy=-2.650350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842776 0.735819 -0.138297 2 6 0 0.932633 1.994477 -0.033295 3 6 0 -0.135551 2.793477 -0.032784 4 1 0 -1.010457 0.513789 0.935413 5 1 0 1.982210 2.176640 0.131361 6 1 0 -0.257097 3.851831 0.131373 7 1 0 -1.371429 0.029227 -0.776221 8 8 0 0.552246 0.712234 -0.417297 9 8 0 -1.257921 2.067388 -0.418762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.178835 0.000000 3 C 2.178361 1.333949 0.000000 4 H 1.109175 2.628009 2.626755 0.000000 5 H 3.182644 1.077917 2.211864 3.516763 0.000000 6 H 3.182024 2.211863 1.077885 3.515190 2.796562 7 H 1.088896 3.118148 3.117879 1.815156 4.084358 8 O 1.422844 1.391509 2.225418 2.076354 2.119034 9 O 1.422702 2.225405 1.391365 2.075740 3.288315 6 7 8 9 6 H 0.000000 7 H 4.083842 0.000000 8 O 3.288335 2.072644 0.000000 9 O 2.118616 2.072381 2.261227 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103972 0.001317 0.182510 2 6 0 -0.967275 0.665735 0.056791 3 6 0 -0.965188 -0.668212 0.057763 4 1 0 1.261344 0.000670 1.280463 5 1 0 -1.756476 1.395851 0.134229 6 1 0 -1.752138 -1.400707 0.135199 7 1 0 2.051775 0.002555 -0.353553 8 8 0 0.321462 1.131150 -0.185785 9 8 0 0.324342 -1.130076 -0.186554 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0571751 8.5819020 4.6825060 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 178.5551835625 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.000104 0.015110 -0.000927 Ang= -1.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=11363506. 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) = -267.114332991 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0087 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 0.000365532 0.000550609 -0.005098691 2 6 0.000505898 0.002398809 -0.002622556 3 6 0.002276599 0.001370911 -0.002883864 4 1 0.000685269 0.000792497 -0.001833736 5 1 0.000015048 0.000308412 0.000114199 6 1 0.000335761 0.000138676 0.000118125 7 1 0.000240803 0.000279091 -0.002261178 8 8 0.000945482 -0.005210110 0.007192618 9 8 -0.005370394 -0.000628895 0.007275085 ------------------------------------------------------------------- Cartesian Forces: Max 0.007275085 RMS 0.002896998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003616270 RMS 0.001671565 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 12 11 DE= 1.97D-03 DEPred=-2.65D-05 R=-7.44D+01 Trust test=-7.44D+01 RLast= 9.97D-01 DXMaxT set to 2.61D-01 ITU= -1 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79218. Iteration 1 RMS(Cart)= 0.08792481 RMS(Int)= 0.03550839 Iteration 2 RMS(Cart)= 0.03340026 RMS(Int)= 0.00151815 Iteration 3 RMS(Cart)= 0.00100668 RMS(Int)= 0.00119264 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00119264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09604 -0.00204 -0.00828 0.00000 -0.00828 2.08776 R2 2.05771 0.00103 0.00879 0.00000 0.00879 2.06650 R3 2.68878 -0.00015 0.01210 0.00000 0.01259 2.70137 R4 2.68852 -0.00008 0.01230 0.00000 0.01280 2.70131 R5 2.52080 0.00096 -0.00766 0.00000 -0.00827 2.51253 R6 2.03697 0.00008 -0.00021 0.00000 -0.00021 2.03676 R7 2.62957 0.00230 -0.00464 0.00000 -0.00487 2.62470 R8 2.03691 0.00012 -0.00016 0.00000 -0.00016 2.03675 R9 2.62930 0.00241 -0.00428 0.00000 -0.00448 2.62482 A1 1.94316 0.00133 -0.01456 0.00000 -0.01448 1.92868 A2 1.91210 -0.00240 0.00254 0.00000 0.00174 1.91385 A3 1.91142 -0.00226 0.00381 0.00000 0.00301 1.91442 A4 1.92876 0.00003 -0.00969 0.00000 -0.01061 1.91815 A5 1.92856 0.00005 -0.00989 0.00000 -0.01081 1.91775 A6 1.83688 0.00327 0.02960 0.00000 0.03322 1.87010 A7 2.31642 -0.00048 -0.00406 0.00000 -0.00475 2.31167 A8 1.91043 0.00058 0.01595 0.00000 0.01743 1.92786 A9 2.05336 -0.00001 -0.01007 0.00000 -0.01074 2.04263 A10 2.31648 -0.00047 -0.00409 0.00000 -0.00478 2.31171 A11 1.91057 0.00049 0.01570 0.00000 0.01721 1.92777 A12 2.05295 0.00009 -0.00956 0.00000 -0.01023 2.04272 A13 1.77076 -0.00062 0.04450 0.00000 0.04814 1.81890 A14 1.77047 -0.00061 0.04491 0.00000 0.04860 1.81907 D1 -1.45376 -0.00152 -0.30638 0.00000 -0.30689 -1.76065 D2 2.68212 -0.00159 -0.28354 0.00000 -0.28297 2.39914 D3 0.59984 -0.00357 -0.28379 0.00000 -0.28377 0.31606 D4 1.45320 0.00147 0.30738 0.00000 0.30787 1.76107 D5 -2.68328 0.00165 0.28524 0.00000 0.28467 -2.39861 D6 -0.60087 0.00362 0.28562 0.00000 0.28560 -0.31527 D7 0.00135 -0.00004 -0.00077 0.00000 -0.00077 0.00057 D8 3.05261 0.00147 0.03932 0.00000 0.03903 3.09165 D9 -3.05317 -0.00142 -0.03675 0.00000 -0.03645 -3.08962 D10 -0.00190 0.00009 0.00335 0.00000 0.00336 0.00145 D11 -0.37079 0.00274 0.17227 0.00000 0.17164 -0.19916 D12 2.84299 0.00163 0.14240 0.00000 0.14202 2.98501 D13 0.37376 -0.00288 -0.17747 0.00000 -0.17684 0.19692 D14 -2.84270 -0.00168 -0.14420 0.00000 -0.14382 -2.98652 Item Value Threshold Converged? Maximum Force 0.003616 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.318851 0.001800 NO RMS Displacement 0.118976 0.001200 NO Predicted change in Energy=-1.213556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856261 0.717810 -0.105036 2 6 0 0.947444 2.018283 -0.048638 3 6 0 -0.116882 2.815133 -0.049537 4 1 0 -1.132387 0.348038 0.898751 5 1 0 2.003765 2.215496 0.034792 6 1 0 -0.225217 3.884336 0.032450 7 1 0 -1.318289 0.101077 -0.880931 8 8 0 0.565704 0.698157 -0.250328 9 8 0 -1.276018 2.076551 -0.250033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.224356 0.000000 3 C 2.224528 1.329571 0.000000 4 H 1.104793 2.830717 2.831441 0.000000 5 H 3.231465 1.077808 2.205407 3.750904 0.000000 6 H 3.231718 2.205416 1.077800 3.752178 2.784491 7 H 1.093546 3.082521 3.082320 1.806327 4.042940 8 O 1.429504 1.388933 2.233344 2.080019 2.109889 9 O 1.429474 2.233324 1.388992 2.080406 3.295059 6 7 8 9 6 H 0.000000 7 H 4.042539 0.000000 8 O 3.295035 2.074511 0.000000 9 O 2.109992 2.074202 2.300415 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139743 -0.000246 0.093052 2 6 0 -0.981934 0.665014 0.032402 3 6 0 -0.982392 -0.664557 0.031727 4 1 0 1.545262 0.000348 1.120729 5 1 0 -1.776004 1.392717 0.072028 6 1 0 -1.776956 -1.391774 0.070156 7 1 0 1.951902 -0.000907 -0.639232 8 8 0 0.312959 1.150104 -0.098273 9 8 0 0.312453 -1.150311 -0.097572 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9300599 8.5726764 4.5402219 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6158002573 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000015 0.002827 -0.000151 Ang= -0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000090 -0.012343 0.000776 Ang= 1.42 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116353413 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0088 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 0.000824555 0.001044124 -0.000237994 2 6 0.000379664 -0.000172785 -0.000165979 3 6 -0.000320377 0.000221276 -0.000006720 4 1 0.000431705 0.000659836 -0.000038437 5 1 -0.000072458 0.000099676 0.000044163 6 1 0.000099325 -0.000045485 0.000099880 7 1 0.000196283 0.000210799 -0.000386947 8 8 -0.000703538 -0.001112697 0.000394860 9 8 -0.000835158 -0.000904744 0.000297174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112697 RMS 0.000493222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332174 RMS 0.000408314 Search for a local minimum. Step number 13 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.01797 0.02402 0.02999 0.06915 Eigenvalues --- 0.07594 0.10644 0.11373 0.12293 0.15978 Eigenvalues --- 0.20246 0.22272 0.26064 0.28413 0.31085 Eigenvalues --- 0.31346 0.31480 0.34714 0.35123 0.37955 Eigenvalues --- 0.55277 RFO step: Lambda=-2.89946453D-05 EMin= 1.86990409D-03 Quartic linear search produced a step of -0.00120. Iteration 1 RMS(Cart)= 0.00363971 RMS(Int)= 0.00001053 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08776 -0.00036 0.00000 -0.00110 -0.00110 2.08665 R2 2.06650 0.00007 0.00000 0.00050 0.00050 2.06700 R3 2.70137 -0.00086 0.00000 -0.00312 -0.00311 2.69826 R4 2.70131 -0.00084 0.00000 -0.00309 -0.00308 2.69823 R5 2.51253 0.00054 0.00000 0.00097 0.00097 2.51349 R6 2.03676 -0.00005 0.00000 0.00003 0.00003 2.03679 R7 2.62470 0.00017 0.00000 0.00097 0.00096 2.62567 R8 2.03675 -0.00005 0.00000 0.00003 0.00003 2.03677 R9 2.62482 0.00013 0.00000 0.00075 0.00075 2.62556 A1 1.92868 0.00060 0.00000 0.00551 0.00550 1.93419 A2 1.91385 -0.00051 0.00000 -0.00408 -0.00407 1.90977 A3 1.91442 -0.00062 0.00000 -0.00487 -0.00487 1.90955 A4 1.91815 -0.00043 0.00000 -0.00085 -0.00086 1.91729 A5 1.91775 -0.00036 0.00000 -0.00047 -0.00048 1.91727 A6 1.87010 0.00133 0.00000 0.00467 0.00468 1.87478 A7 2.31167 -0.00011 0.00000 -0.00171 -0.00171 2.30996 A8 1.92786 0.00001 0.00000 0.00013 0.00013 1.92799 A9 2.04263 0.00011 0.00000 0.00178 0.00178 2.04440 A10 2.31171 -0.00012 0.00000 -0.00170 -0.00170 2.31001 A11 1.92777 0.00004 0.00000 0.00025 0.00025 1.92802 A12 2.04272 0.00008 0.00000 0.00156 0.00156 2.04427 A13 1.81890 -0.00065 0.00001 -0.00252 -0.00251 1.81639 A14 1.81907 -0.00066 0.00001 -0.00276 -0.00275 1.81633 D1 -1.76065 0.00016 -0.00010 0.00572 0.00563 -1.75502 D2 2.39914 0.00002 -0.00009 0.00206 0.00197 2.40111 D3 0.31606 -0.00008 -0.00009 0.00035 0.00026 0.31632 D4 1.76107 -0.00013 0.00010 -0.00650 -0.00641 1.75466 D5 -2.39861 -0.00002 0.00009 -0.00311 -0.00302 -2.40163 D6 -0.31527 0.00004 0.00009 -0.00165 -0.00155 -0.31682 D7 0.00057 0.00001 0.00000 0.00000 0.00000 0.00057 D8 3.09165 0.00014 0.00001 0.00288 0.00288 3.09453 D9 -3.08962 -0.00020 -0.00001 -0.00523 -0.00524 -3.09486 D10 0.00145 -0.00007 0.00000 -0.00235 -0.00236 -0.00090 D11 -0.19916 0.00027 0.00005 0.00183 0.00188 -0.19727 D12 2.98501 0.00011 0.00005 -0.00240 -0.00236 2.98265 D13 0.19692 -0.00016 -0.00006 0.00181 0.00175 0.19867 D14 -2.98652 -0.00006 -0.00005 0.00409 0.00405 -2.98247 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.014947 0.001800 NO RMS Displacement 0.003642 0.001200 NO Predicted change in Energy=-1.449601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855351 0.719023 -0.106532 2 6 0 0.946631 2.016602 -0.050035 3 6 0 -0.118259 2.813554 -0.050008 4 1 0 -1.127915 0.355947 0.900028 5 1 0 2.002397 2.215489 0.036563 6 1 0 -0.225163 3.882586 0.036162 7 1 0 -1.317764 0.100686 -0.881294 8 8 0 0.564974 0.695827 -0.251145 9 8 0 -1.277692 2.075169 -0.252250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221270 0.000000 3 C 2.221161 1.330083 0.000000 4 H 1.104209 2.822079 2.821667 0.000000 5 H 3.229026 1.077821 2.205075 3.741967 0.000000 6 H 3.228874 2.205091 1.077814 3.741444 2.782308 7 H 1.093811 3.080456 3.080503 1.809505 4.042069 8 O 1.427857 1.389443 2.234285 2.075233 2.111476 9 O 1.427843 2.234263 1.389388 2.075066 3.295768 6 7 8 9 6 H 0.000000 7 H 4.042062 0.000000 8 O 3.295799 2.072676 0.000000 9 O 2.111339 2.072652 2.301740 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137036 0.000171 0.093538 2 6 0 -0.981522 0.664879 0.030968 3 6 0 -0.981213 -0.665204 0.031445 4 1 0 1.533899 -0.000062 1.123964 5 1 0 -1.777122 1.390806 0.072799 6 1 0 -1.776461 -1.391502 0.073340 7 1 0 1.951369 0.000389 -0.636725 8 8 0 0.313731 1.150951 -0.097898 9 8 0 0.314083 -1.150789 -0.098237 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9486126 8.5645303 4.5431526 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6676998950 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 0.000441 -0.000207 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116364688 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0088 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 -0.000307196 -0.000379011 0.000262583 2 6 0.000011757 0.000046485 0.000139139 3 6 0.000071822 0.000073116 0.000009088 4 1 -0.000073971 -0.000136816 0.000003066 5 1 -0.000048463 -0.000033480 -0.000042155 6 1 -0.000003027 -0.000046416 -0.000047072 7 1 0.000077900 0.000104623 0.000068880 8 8 0.000283311 0.000105525 -0.000226515 9 8 -0.000012134 0.000265974 -0.000167013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379011 RMS 0.000153513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291380 RMS 0.000098140 Search for a local minimum. Step number 14 out of a maximum of 47 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 11 13 14 DE= -1.13D-05 DEPred=-1.45D-05 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 4.3891D-01 5.1961D-02 Trust test= 7.78D-01 RLast= 1.73D-02 DXMaxT set to 2.61D-01 ITU= 1 0 -1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00176 0.01822 0.02399 0.03042 0.07260 Eigenvalues --- 0.07786 0.10602 0.11403 0.12336 0.15983 Eigenvalues --- 0.19918 0.22275 0.28413 0.29152 0.31297 Eigenvalues --- 0.31372 0.31593 0.34714 0.35054 0.38502 Eigenvalues --- 0.55117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-7.64763016D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81776 0.18224 Iteration 1 RMS(Cart)= 0.00060267 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08665 0.00007 0.00020 -0.00004 0.00016 2.08682 R2 2.06700 -0.00014 -0.00009 -0.00041 -0.00051 2.06650 R3 2.69826 0.00029 0.00057 0.00028 0.00085 2.69911 R4 2.69823 0.00029 0.00056 0.00032 0.00088 2.69911 R5 2.51349 -0.00002 -0.00018 0.00011 -0.00007 2.51342 R6 2.03679 -0.00006 0.00000 -0.00012 -0.00012 2.03666 R7 2.62567 0.00001 -0.00018 0.00019 0.00002 2.62568 R8 2.03677 -0.00005 0.00000 -0.00010 -0.00010 2.03667 R9 2.62556 0.00005 -0.00014 0.00028 0.00014 2.62571 A1 1.93419 -0.00005 -0.00100 0.00087 -0.00013 1.93405 A2 1.90977 0.00012 0.00074 0.00027 0.00101 1.91078 A3 1.90955 0.00017 0.00089 0.00036 0.00125 1.91081 A4 1.91729 -0.00001 0.00016 -0.00092 -0.00077 1.91652 A5 1.91727 -0.00002 0.00009 -0.00080 -0.00072 1.91656 A6 1.87478 -0.00021 -0.00085 0.00021 -0.00064 1.87414 A7 2.30996 0.00001 0.00031 -0.00019 0.00013 2.31009 A8 1.92799 0.00004 -0.00002 0.00012 0.00009 1.92809 A9 2.04440 -0.00005 -0.00032 0.00001 -0.00032 2.04409 A10 2.31001 0.00000 0.00031 -0.00023 0.00008 2.31009 A11 1.92802 0.00002 -0.00005 0.00011 0.00006 1.92808 A12 2.04427 -0.00002 -0.00028 0.00009 -0.00019 2.04408 A13 1.81639 0.00006 0.00046 -0.00067 -0.00021 1.81618 A14 1.81633 0.00006 0.00050 -0.00064 -0.00014 1.81618 D1 -1.75502 -0.00006 -0.00103 0.00171 0.00068 -1.75434 D2 2.40111 -0.00006 -0.00036 0.00105 0.00069 2.40180 D3 0.31632 0.00009 -0.00005 0.00241 0.00236 0.31869 D4 1.75466 0.00005 0.00117 -0.00143 -0.00027 1.75439 D5 -2.40163 0.00008 0.00055 -0.00064 -0.00009 -2.40171 D6 -0.31682 -0.00007 0.00028 -0.00207 -0.00179 -0.31862 D7 0.00057 -0.00001 0.00000 -0.00037 -0.00037 0.00021 D8 3.09453 -0.00006 -0.00053 -0.00107 -0.00160 3.09294 D9 -3.09486 0.00008 0.00096 0.00130 0.00226 -3.09261 D10 -0.00090 0.00004 0.00043 0.00060 0.00103 0.00013 D11 -0.19727 -0.00011 -0.00034 -0.00182 -0.00216 -0.19943 D12 2.98265 -0.00003 0.00043 -0.00042 0.00001 2.98265 D13 0.19867 0.00005 -0.00032 0.00089 0.00057 0.19924 D14 -2.98247 0.00001 -0.00074 0.00029 -0.00044 -2.98291 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001826 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-9.538864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855481 0.718874 -0.106065 2 6 0 0.946580 2.016643 -0.049318 3 6 0 -0.118207 2.813670 -0.049732 4 1 0 -1.128107 0.355022 0.900294 5 1 0 2.002366 2.215389 0.036565 6 1 0 -0.225077 3.882722 0.035537 7 1 0 -1.317655 0.101064 -0.881012 8 8 0 0.565155 0.696050 -0.252111 9 8 0 -1.277714 2.075448 -0.252668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221452 0.000000 3 C 2.221467 1.330046 0.000000 4 H 1.104296 2.822601 2.822658 0.000000 5 H 3.229116 1.077757 2.205043 3.742573 0.000000 6 H 3.229148 2.205047 1.077759 3.742718 2.782356 7 H 1.093543 3.080247 3.080249 1.809274 4.041640 8 O 1.428305 1.389453 2.234336 2.076408 2.111232 9 O 1.428309 2.234344 1.389465 2.076432 3.295780 6 7 8 9 6 H 0.000000 7 H 4.041625 0.000000 8 O 3.295769 2.072317 0.000000 9 O 2.111243 2.072343 2.301935 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137278 -0.000032 0.094170 2 6 0 -0.981355 0.665055 0.031717 3 6 0 -0.981410 -0.664991 0.031665 4 1 0 1.534732 0.000007 1.124462 5 1 0 -1.776670 1.391239 0.072824 6 1 0 -1.776794 -1.391116 0.072553 7 1 0 1.951113 -0.000057 -0.636248 8 8 0 0.313817 1.150951 -0.098717 9 8 0 0.313751 -1.150984 -0.098646 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9466456 8.5626249 4.5426303 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6505657444 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000041 0.000100 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116365510 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0088 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 -0.000060311 -0.000087602 -0.000065053 2 6 0.000035689 0.000002327 -0.000014420 3 6 -0.000015785 0.000029838 -0.000006874 4 1 0.000023002 0.000036494 -0.000010896 5 1 -0.000004770 0.000001540 -0.000001482 6 1 0.000001411 -0.000007146 0.000007737 7 1 -0.000014031 -0.000015609 0.000000573 8 8 -0.000026336 0.000047764 0.000051787 9 8 0.000061131 -0.000007606 0.000038630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087602 RMS 0.000034276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055084 RMS 0.000021490 Search for a local minimum. Step number 15 out of a maximum of 47 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 11 13 14 15 DE= -8.23D-07 DEPred=-9.54D-07 R= 8.63D-01 Trust test= 8.63D-01 RLast= 5.48D-03 DXMaxT set to 2.61D-01 ITU= 0 1 0 -1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00191 0.01815 0.02396 0.03088 0.07325 Eigenvalues --- 0.09081 0.10614 0.11416 0.12374 0.15981 Eigenvalues --- 0.20990 0.22289 0.27010 0.28412 0.31300 Eigenvalues --- 0.31352 0.31914 0.34715 0.34965 0.37969 Eigenvalues --- 0.55014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-4.19884680D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71644 0.22885 0.05471 Iteration 1 RMS(Cart)= 0.00052842 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08682 -0.00003 0.00001 -0.00011 -0.00009 2.08672 R2 2.06650 0.00001 0.00012 -0.00005 0.00007 2.06656 R3 2.69911 0.00000 -0.00007 0.00012 0.00005 2.69916 R4 2.69911 0.00000 -0.00008 0.00013 0.00005 2.69916 R5 2.51342 0.00000 -0.00003 -0.00001 -0.00004 2.51338 R6 2.03666 0.00000 0.00003 -0.00006 -0.00003 2.03664 R7 2.62568 0.00001 -0.00006 0.00001 -0.00004 2.62564 R8 2.03667 -0.00001 0.00003 -0.00006 -0.00003 2.03664 R9 2.62571 0.00000 -0.00008 0.00002 -0.00006 2.62565 A1 1.93405 0.00001 -0.00026 0.00030 0.00003 1.93408 A2 1.91078 -0.00001 -0.00006 -0.00008 -0.00014 1.91064 A3 1.91081 -0.00002 -0.00009 -0.00008 -0.00016 1.91064 A4 1.91652 0.00004 0.00026 -0.00006 0.00021 1.91673 A5 1.91656 0.00004 0.00023 -0.00004 0.00019 1.91674 A6 1.87414 -0.00006 -0.00007 -0.00005 -0.00013 1.87401 A7 2.31009 0.00001 0.00006 -0.00007 -0.00001 2.31008 A8 1.92809 -0.00002 -0.00003 0.00003 -0.00001 1.92808 A9 2.04409 0.00001 -0.00001 0.00004 0.00003 2.04412 A10 2.31009 0.00001 0.00007 -0.00008 -0.00001 2.31008 A11 1.92808 -0.00002 -0.00003 0.00002 -0.00001 1.92807 A12 2.04408 0.00001 -0.00003 0.00006 0.00003 2.04411 A13 1.81618 0.00005 0.00020 0.00018 0.00038 1.81656 A14 1.81618 0.00005 0.00019 0.00018 0.00037 1.81656 D1 -1.75434 0.00003 -0.00050 -0.00076 -0.00126 -1.75560 D2 2.40180 0.00000 -0.00030 -0.00104 -0.00134 2.40046 D3 0.31869 -0.00003 -0.00068 -0.00093 -0.00161 0.31708 D4 1.75439 -0.00003 0.00043 0.00076 0.00118 1.75558 D5 -2.40171 0.00000 0.00019 0.00105 0.00124 -2.40048 D6 -0.31862 0.00003 0.00059 0.00092 0.00152 -0.31710 D7 0.00021 0.00000 0.00010 -0.00015 -0.00005 0.00016 D8 3.09294 0.00000 0.00030 -0.00013 0.00017 3.09311 D9 -3.09261 -0.00001 -0.00035 -0.00003 -0.00038 -3.09299 D10 0.00013 -0.00001 -0.00016 0.00000 -0.00017 -0.00004 D11 -0.19943 0.00002 0.00051 0.00056 0.00107 -0.19836 D12 2.98265 0.00001 0.00013 0.00067 0.00079 2.98345 D13 0.19924 -0.00001 -0.00026 -0.00055 -0.00081 0.19843 D14 -2.98291 0.00000 -0.00010 -0.00054 -0.00063 -2.98355 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001690 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-6.850336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1043 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4283 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4283 -DE/DX = 0.0 ! ! R5 R(2,3) 1.33 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0778 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3895 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0778 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3895 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.813 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4795 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4811 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8087 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8105 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3803 -DE/DX = -0.0001 ! ! A7 A(3,2,5) 132.3582 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4713 -DE/DX = 0.0 ! ! A9 A(5,2,8) 117.1175 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.3583 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4711 -DE/DX = 0.0 ! ! A12 A(6,3,9) 117.1173 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0595 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0597 -DE/DX = 0.0001 ! ! D1 D(4,1,8,2) -100.5163 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 137.6132 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 18.2594 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 100.5193 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -137.608 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -18.2554 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0118 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 177.2122 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -177.1933 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0072 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.4267 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 170.8935 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 11.4155 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -170.9084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855481 0.718874 -0.106065 2 6 0 0.946580 2.016643 -0.049318 3 6 0 -0.118207 2.813670 -0.049732 4 1 0 -1.128107 0.355022 0.900294 5 1 0 2.002366 2.215389 0.036565 6 1 0 -0.225077 3.882722 0.035537 7 1 0 -1.317655 0.101064 -0.881012 8 8 0 0.565155 0.696050 -0.252111 9 8 0 -1.277714 2.075448 -0.252668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221452 0.000000 3 C 2.221467 1.330046 0.000000 4 H 1.104296 2.822601 2.822658 0.000000 5 H 3.229116 1.077757 2.205043 3.742573 0.000000 6 H 3.229148 2.205047 1.077759 3.742718 2.782356 7 H 1.093543 3.080247 3.080249 1.809274 4.041640 8 O 1.428305 1.389453 2.234336 2.076408 2.111232 9 O 1.428309 2.234344 1.389465 2.076432 3.295780 6 7 8 9 6 H 0.000000 7 H 4.041625 0.000000 8 O 3.295769 2.072317 0.000000 9 O 2.111243 2.072343 2.301935 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137278 -0.000032 0.094170 2 6 0 -0.981355 0.665055 0.031717 3 6 0 -0.981410 -0.664991 0.031665 4 1 0 1.534732 0.000007 1.124462 5 1 0 -1.776670 1.391239 0.072824 6 1 0 -1.776794 -1.391116 0.072553 7 1 0 1.951113 -0.000057 -0.636248 8 8 0 0.313817 1.150951 -0.098717 9 8 0 0.313751 -1.150984 -0.098646 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9466456 8.5626249 4.5426303 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17709 -19.17709 -10.29360 -10.23528 -10.23438 Alpha occ. eigenvalues -- -1.10934 -1.01366 -0.76941 -0.64998 -0.61256 Alpha occ. eigenvalues -- -0.53868 -0.50450 -0.45135 -0.44120 -0.38819 Alpha occ. eigenvalues -- -0.36727 -0.35215 -0.33773 -0.19621 Alpha virt. eigenvalues -- 0.03665 0.11493 0.11924 0.13072 0.14019 Alpha virt. eigenvalues -- 0.16654 0.16659 0.19405 0.32240 0.39112 Alpha virt. eigenvalues -- 0.48146 0.51763 0.53230 0.54448 0.57781 Alpha virt. eigenvalues -- 0.60207 0.62275 0.66285 0.72279 0.79522 Alpha virt. eigenvalues -- 0.81541 0.82003 0.85142 0.88790 0.94428 Alpha virt. eigenvalues -- 1.00348 1.02764 1.05522 1.05525 1.13575 Alpha virt. eigenvalues -- 1.21009 1.26303 1.34508 1.39747 1.40814 Alpha virt. eigenvalues -- 1.50478 1.53021 1.67006 1.70347 1.78947 Alpha virt. eigenvalues -- 1.86817 1.87146 1.92593 1.92615 1.94231 Alpha virt. eigenvalues -- 1.94725 2.04738 2.05384 2.06633 2.08204 Alpha virt. eigenvalues -- 2.23167 2.39382 2.40646 2.43146 2.44723 Alpha virt. eigenvalues -- 2.50404 2.51159 2.57028 2.61898 2.66664 Alpha virt. eigenvalues -- 2.71820 2.76505 2.78962 2.82689 2.93708 Alpha virt. eigenvalues -- 3.01331 3.14373 3.23100 3.25741 3.40215 Alpha virt. eigenvalues -- 3.71514 3.93285 4.07584 4.24887 4.43431 Alpha virt. eigenvalues -- 4.60562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536218 -0.059292 -0.059294 0.361578 0.006108 0.006108 2 C -0.059292 4.763472 0.628889 0.007265 0.383794 -0.040693 3 C -0.059294 0.628889 4.763470 0.007264 -0.040695 0.383793 4 H 0.361578 0.007265 0.007264 0.704777 -0.000046 -0.000046 5 H 0.006108 0.383794 -0.040695 -0.000046 0.559779 0.000988 6 H 0.006108 -0.040693 0.383793 -0.000046 0.000988 0.559773 7 H 0.380832 0.004395 0.004394 -0.068926 -0.000207 -0.000207 8 O 0.264397 0.250171 -0.047977 -0.053819 -0.033529 0.002714 9 O 0.264391 -0.047975 0.250170 -0.053820 0.002714 -0.033528 7 8 9 1 C 0.380832 0.264397 0.264391 2 C 0.004395 0.250171 -0.047975 3 C 0.004394 -0.047977 0.250170 4 H -0.068926 -0.053819 -0.053820 5 H -0.000207 -0.033529 0.002714 6 H -0.000207 0.002714 -0.033528 7 H 0.625848 -0.031774 -0.031771 8 O -0.031774 8.179282 -0.042320 9 O -0.031771 -0.042320 8.179291 Mulliken charges: 1 1 C 0.298955 2 C 0.109974 3 C 0.109986 4 H 0.095773 5 H 0.121095 6 H 0.121098 7 H 0.117417 8 O -0.487145 9 O -0.487151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.512145 2 C 0.231068 3 C 0.231083 8 O -0.487145 9 O -0.487151 Electronic spatial extent (au): = 296.4619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5862 Y= 0.0001 Z= 0.3908 Tot= 0.7046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0317 YY= -30.8890 ZZ= -29.5329 XY= -0.0001 XZ= -0.0934 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7862 YY= -3.0711 ZZ= -1.7150 XY= -0.0001 XZ= -0.0934 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1363 YYY= 0.0007 ZZZ= -0.8307 XYY= -6.2717 XXY= -0.0006 XXZ= -0.3989 XZZ= 3.2633 YZZ= 0.0000 YYZ= 0.3626 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8260 YYYY= -155.2049 ZZZZ= -35.2152 XXXY= 0.0011 XXXZ= -3.0588 YYYX= -0.0006 YYYZ= 0.0009 ZZZX= 0.1479 ZZZY= 0.0000 XXYY= -46.8333 XXZZ= -36.7078 YYZZ= -32.3405 XXYZ= 0.0013 YYXZ= -0.0852 ZZXY= 0.0000 N-N= 1.776505657444D+02 E-N=-9.803204277369D+02 KE= 2.647892965047D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|MN915|12- Dec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.855480864,0.718874052,-0.10 60646412|C,0.9465799827,2.0166433319,-0.0493181712|C,-0.1182068269,2.8 136701982,-0.0497317323|H,-1.1281071034,0.3550221363,0.9002937753|H,2. 0023657419,2.2153890677,0.0365646823|H,-0.2250769229,3.8827223759,0.03 55370196|H,-1.3176550497,0.1010637246,-0.8810115231|O,0.5651545949,0.6 960495254,-0.2521110034|O,-1.2777142326,2.0754481579,-0.2526675659||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-267.1163655|RMSD=2.774e-009|RMSF= 3.428e-005|Dipole=0.1328008,0.177467,0.1664557|Quadrupole=-0.1940964,1 .4461646,-1.2520683,2.7913492,0.2037778,0.2720486|PG=C01 [X(C3H4O2)]|| @ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 8 minutes 14.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:53:06 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: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.855480864,0.718874052,-0.1060646412 C,0,0.9465799827,2.0166433319,-0.0493181712 C,0,-0.1182068269,2.8136701982,-0.0497317323 H,0,-1.1281071034,0.3550221363,0.9002937753 H,0,2.0023657419,2.2153890677,0.0365646823 H,0,-0.2250769229,3.8827223759,0.0355370196 H,0,-1.3176550497,0.1010637246,-0.8810115231 O,0,0.5651545949,0.6960495254,-0.2521110034 O,0,-1.2777142326,2.0754481579,-0.2526675659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1043 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4283 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4283 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.33 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0778 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3895 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0778 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3895 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.813 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4795 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4811 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8087 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8105 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3803 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.3582 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.4713 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 117.1175 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.3583 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.4711 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 117.1173 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.0595 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.0597 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -100.5163 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 137.6132 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 18.2594 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 100.5193 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -137.608 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -18.2554 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0118 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 177.2122 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) -177.1933 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) 0.0072 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) -11.4267 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) 170.8935 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) 11.4155 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) -170.9084 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 -0.855481 0.718874 -0.106065 2 6 0 0.946580 2.016643 -0.049318 3 6 0 -0.118207 2.813670 -0.049732 4 1 0 -1.128107 0.355022 0.900294 5 1 0 2.002366 2.215389 0.036565 6 1 0 -0.225077 3.882722 0.035537 7 1 0 -1.317655 0.101064 -0.881012 8 8 0 0.565155 0.696050 -0.252111 9 8 0 -1.277714 2.075448 -0.252668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221452 0.000000 3 C 2.221467 1.330046 0.000000 4 H 1.104296 2.822601 2.822658 0.000000 5 H 3.229116 1.077757 2.205043 3.742573 0.000000 6 H 3.229148 2.205047 1.077759 3.742718 2.782356 7 H 1.093543 3.080247 3.080249 1.809274 4.041640 8 O 1.428305 1.389453 2.234336 2.076408 2.111232 9 O 1.428309 2.234344 1.389465 2.076432 3.295780 6 7 8 9 6 H 0.000000 7 H 4.041625 0.000000 8 O 3.295769 2.072317 0.000000 9 O 2.111243 2.072343 2.301935 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137278 -0.000032 0.094170 2 6 0 -0.981355 0.665055 0.031717 3 6 0 -0.981410 -0.664991 0.031665 4 1 0 1.534732 0.000007 1.124462 5 1 0 -1.776670 1.391239 0.072824 6 1 0 -1.776794 -1.391116 0.072553 7 1 0 1.951113 -0.000057 -0.636248 8 8 0 0.313817 1.150951 -0.098717 9 8 0 0.313751 -1.150984 -0.098646 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9466456 8.5626249 4.5426303 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6505657444 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant2_min_B3.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=11363506. 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) = -267.116365510 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.63D+01 5.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.25D+01 9.50D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.97D-02 9.58D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 2.09D-04 3.48D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 5.27D-07 1.61D-04. 22 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 4.73D-10 3.74D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 4.14D-13 1.23D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 3.93D-16 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 161 with 30 vectors. Isotropic polarizability for W= 0.000000 33.56 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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17709 -19.17709 -10.29360 -10.23528 -10.23438 Alpha occ. eigenvalues -- -1.10934 -1.01366 -0.76941 -0.64998 -0.61256 Alpha occ. eigenvalues -- -0.53868 -0.50450 -0.45135 -0.44120 -0.38819 Alpha occ. eigenvalues -- -0.36727 -0.35215 -0.33773 -0.19621 Alpha virt. eigenvalues -- 0.03665 0.11493 0.11924 0.13072 0.14019 Alpha virt. eigenvalues -- 0.16654 0.16659 0.19405 0.32240 0.39112 Alpha virt. eigenvalues -- 0.48146 0.51763 0.53230 0.54448 0.57781 Alpha virt. eigenvalues -- 0.60207 0.62275 0.66285 0.72279 0.79522 Alpha virt. eigenvalues -- 0.81541 0.82003 0.85142 0.88790 0.94428 Alpha virt. eigenvalues -- 1.00348 1.02764 1.05522 1.05525 1.13575 Alpha virt. eigenvalues -- 1.21009 1.26303 1.34508 1.39747 1.40814 Alpha virt. eigenvalues -- 1.50478 1.53021 1.67006 1.70347 1.78947 Alpha virt. eigenvalues -- 1.86817 1.87146 1.92593 1.92615 1.94231 Alpha virt. eigenvalues -- 1.94725 2.04738 2.05384 2.06633 2.08204 Alpha virt. eigenvalues -- 2.23167 2.39382 2.40646 2.43146 2.44723 Alpha virt. eigenvalues -- 2.50404 2.51159 2.57028 2.61898 2.66664 Alpha virt. eigenvalues -- 2.71820 2.76505 2.78962 2.82689 2.93707 Alpha virt. eigenvalues -- 3.01331 3.14373 3.23100 3.25741 3.40215 Alpha virt. eigenvalues -- 3.71514 3.93285 4.07584 4.24887 4.43431 Alpha virt. eigenvalues -- 4.60562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536218 -0.059292 -0.059294 0.361578 0.006108 0.006108 2 C -0.059292 4.763472 0.628889 0.007265 0.383794 -0.040693 3 C -0.059294 0.628889 4.763470 0.007264 -0.040695 0.383793 4 H 0.361578 0.007265 0.007264 0.704777 -0.000046 -0.000046 5 H 0.006108 0.383794 -0.040695 -0.000046 0.559779 0.000988 6 H 0.006108 -0.040693 0.383793 -0.000046 0.000988 0.559773 7 H 0.380832 0.004395 0.004394 -0.068926 -0.000207 -0.000207 8 O 0.264397 0.250171 -0.047977 -0.053819 -0.033529 0.002714 9 O 0.264391 -0.047975 0.250170 -0.053820 0.002714 -0.033528 7 8 9 1 C 0.380832 0.264397 0.264391 2 C 0.004395 0.250171 -0.047975 3 C 0.004394 -0.047977 0.250170 4 H -0.068926 -0.053819 -0.053820 5 H -0.000207 -0.033529 0.002714 6 H -0.000207 0.002714 -0.033528 7 H 0.625848 -0.031774 -0.031771 8 O -0.031774 8.179282 -0.042320 9 O -0.031771 -0.042320 8.179291 Mulliken charges: 1 1 C 0.298955 2 C 0.109974 3 C 0.109986 4 H 0.095773 5 H 0.121095 6 H 0.121098 7 H 0.117417 8 O -0.487145 9 O -0.487151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.512145 2 C 0.231068 3 C 0.231083 8 O -0.487145 9 O -0.487151 APT charges: 1 1 C 0.763735 2 C 0.235851 3 C 0.235857 4 H -0.095126 5 H 0.083869 6 H 0.083873 7 H -0.044081 8 O -0.631985 9 O -0.631993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.624528 2 C 0.319720 3 C 0.319730 8 O -0.631985 9 O -0.631993 Electronic spatial extent (au): = 296.4619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5862 Y= 0.0001 Z= 0.3908 Tot= 0.7046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0317 YY= -30.8890 ZZ= -29.5329 XY= -0.0001 XZ= -0.0934 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7862 YY= -3.0711 ZZ= -1.7150 XY= -0.0001 XZ= -0.0934 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1363 YYY= 0.0007 ZZZ= -0.8307 XYY= -6.2717 XXY= -0.0006 XXZ= -0.3989 XZZ= 3.2633 YZZ= 0.0000 YYZ= 0.3626 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8260 YYYY= -155.2049 ZZZZ= -35.2152 XXXY= 0.0011 XXXZ= -3.0588 YYYX= -0.0006 YYYZ= 0.0009 ZZZX= 0.1479 ZZZY= 0.0000 XXYY= -46.8333 XXZZ= -36.7078 YYZZ= -32.3405 XXYZ= 0.0013 YYXZ= -0.0852 ZZXY= 0.0000 N-N= 1.776505657444D+02 E-N=-9.803204289790D+02 KE= 2.647892969509D+02 Exact polarizability: 40.502 0.000 37.824 0.082 0.001 22.357 Approx polarizability: 52.420 0.001 69.208 -0.478 0.001 31.062 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 --- -0.0008 -0.0004 0.0005 4.5707 4.7090 6.3629 Low frequencies --- 152.9360 509.9448 717.0367 Diagonal vibrational polarizability: 4.9508763 3.8939904 16.5060839 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 -- 152.9360 509.9448 717.0367 Red. masses -- 2.6157 4.4060 1.6302 Frc consts -- 0.0360 0.6751 0.4938 IR Inten -- 11.3611 0.1322 37.3967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.05 0.00 0.00 2 6 0.02 0.00 0.10 0.01 0.00 0.33 -0.03 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.33 -0.03 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.10 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.59 -0.01 0.07 -0.68 6 1 0.03 0.00 0.21 -0.03 0.01 -0.59 -0.01 -0.07 -0.68 7 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.05 0.00 -0.02 8 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.11 -0.02 9 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.11 -0.02 4 5 6 A A A Frequencies -- 724.7389 788.6266 884.9152 Red. masses -- 2.8263 1.2845 8.1646 Frc consts -- 0.8746 0.4707 3.7669 IR Inten -- 18.7280 0.1900 15.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.02 0.00 0.00 -0.27 0.00 2 6 0.09 0.01 0.08 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 0.09 -0.01 0.08 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 -0.29 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 -0.12 -0.18 -0.59 0.06 0.01 0.70 -0.21 0.33 0.17 6 1 -0.12 0.18 -0.58 -0.06 0.01 -0.70 0.21 0.33 -0.17 7 1 -0.06 0.00 0.03 0.00 -0.01 0.00 0.00 0.24 0.00 8 8 -0.01 0.21 -0.01 0.01 0.00 0.00 -0.28 -0.17 0.00 9 8 -0.01 -0.21 -0.01 -0.01 0.00 0.00 0.28 -0.17 0.00 7 8 9 A A A Frequencies -- 942.1617 1007.6055 1022.2474 Red. masses -- 3.5031 4.5629 5.4243 Frc consts -- 1.8321 2.7294 3.3397 IR Inten -- 90.4897 16.9538 16.3870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.13 0.00 0.45 0.00 0.12 2 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.17 0.00 0.00 0.39 0.00 0.50 0.00 0.08 5 1 0.32 0.32 -0.10 0.49 0.16 0.00 -0.32 -0.08 -0.01 6 1 -0.32 0.32 0.10 -0.49 0.16 0.00 -0.32 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 0.12 0.00 0.38 0.00 0.05 8 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 9 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 10 11 12 A A A Frequencies -- 1117.6805 1162.0039 1204.3305 Red. masses -- 1.7489 1.5652 2.3557 Frc consts -- 1.2872 1.2452 2.0131 IR Inten -- 33.0924 14.3477 170.6675 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.33 0.00 -0.01 0.57 0.00 -0.09 0.05 0.00 0.05 5 1 -0.30 -0.54 0.03 0.14 0.22 -0.03 0.50 0.43 -0.04 6 1 -0.30 0.54 0.03 0.14 -0.22 -0.03 0.50 -0.43 -0.04 7 1 -0.20 0.00 -0.17 -0.59 0.00 -0.37 0.10 0.00 0.02 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1215.0658 1312.5641 1459.5995 Red. masses -- 1.0795 1.2765 1.3662 Frc consts -- 0.9390 1.2958 1.7149 IR Inten -- 0.8230 2.2572 7.6856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.44 0.00 0.00 0.70 0.00 5 1 -0.06 -0.09 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.09 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 1 0.00 0.76 0.00 0.00 0.17 0.00 0.00 0.62 0.00 8 8 0.01 0.02 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 8 -0.01 0.02 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1553.9601 1702.1365 2958.4938 Red. masses -- 1.1050 5.8156 1.0721 Frc consts -- 1.5722 9.9274 5.5286 IR Inten -- 6.5854 30.1776 125.8838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.03 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.05 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.05 0.05 0.00 0.00 0.00 7 1 0.44 0.00 0.55 0.06 0.00 0.03 0.12 0.00 -0.13 8 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3100.3991 3293.8709 3319.7078 Red. masses -- 1.0975 1.0884 1.1133 Frc consts -- 6.2158 6.9573 7.2286 IR Inten -- 48.9590 2.1672 1.1989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.52 -0.47 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.47 0.03 0.51 0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.72267 210.76962 397.28991 X 0.00006 0.99999 0.00428 Y 1.00000 -0.00006 0.00001 Z -0.00001 -0.00428 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42937 0.41094 0.21801 Rotational constants (GHZ): 8.94665 8.56262 4.54263 Zero-point vibrational energy 180337.2 (Joules/Mol) 43.10162 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.04 733.70 1031.65 1042.74 1134.66 (Kelvin) 1273.19 1355.56 1449.72 1470.78 1608.09 1671.86 1732.76 1748.21 1888.48 2100.04 2235.80 2448.99 4256.61 4460.78 4739.14 4776.31 Zero-point correction= 0.068687 (Hartree/Particle) Thermal correction to Energy= 0.072936 Thermal correction to Enthalpy= 0.073880 Thermal correction to Gibbs Free Energy= 0.041660 Sum of electronic and zero-point Energies= -267.047679 Sum of electronic and thermal Energies= -267.043430 Sum of electronic and thermal Enthalpies= -267.042486 Sum of electronic and thermal Free Energies= -267.074705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.768 14.247 67.812 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 43.990 8.286 4.733 Vibration 1 0.619 1.899 2.635 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.688097D-19 -19.162350 -44.122942 Total V=0 0.269974D+13 12.431323 28.624178 Vib (Bot) 0.615635D-31 -31.210677 -71.865239 Vib (Bot) 1 0.132471D+01 0.122120 0.281193 Vib (Bot) 2 0.319440D+00 -0.495610 -1.141185 Vib (V=0) 0.241544D+01 0.382996 0.881881 Vib (V=0) 1 0.191593D+01 0.282379 0.650202 Vib (V=0) 2 0.109333D+01 0.038752 0.089229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465245D+05 4.667682 10.747734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060309 -0.000087609 -0.000065049 2 6 0.000035706 0.000002321 -0.000014418 3 6 -0.000015804 0.000029861 -0.000006875 4 1 0.000023002 0.000036496 -0.000010899 5 1 -0.000004762 0.000001543 -0.000001481 6 1 0.000001412 -0.000007146 0.000007736 7 1 -0.000014029 -0.000015605 0.000000574 8 8 -0.000026344 0.000047747 0.000051783 9 8 0.000061128 -0.000007608 0.000038628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087609 RMS 0.000034277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055079 RMS 0.000021490 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 --- 0.00282 0.01160 0.02204 0.03493 0.08235 Eigenvalues --- 0.09188 0.10293 0.10579 0.11422 0.11972 Eigenvalues --- 0.20684 0.26433 0.26597 0.29062 0.31939 Eigenvalues --- 0.34676 0.37821 0.38331 0.38860 0.42399 Eigenvalues --- 0.58745 Angle between quadratic step and forces= 73.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040362 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08682 -0.00003 0.00000 -0.00010 -0.00010 2.08672 R2 2.06650 0.00001 0.00000 0.00006 0.00006 2.06656 R3 2.69911 0.00000 0.00000 0.00004 0.00004 2.69915 R4 2.69911 0.00000 0.00000 0.00004 0.00004 2.69915 R5 2.51342 0.00000 0.00000 -0.00001 -0.00001 2.51342 R6 2.03666 0.00000 0.00000 -0.00002 -0.00002 2.03665 R7 2.62568 0.00001 0.00000 -0.00004 -0.00004 2.62564 R8 2.03667 -0.00001 0.00000 -0.00002 -0.00002 2.03665 R9 2.62571 0.00000 0.00000 -0.00007 -0.00007 2.62564 A1 1.93405 0.00001 0.00000 0.00007 0.00007 1.93412 A2 1.91078 -0.00001 0.00000 -0.00016 -0.00016 1.91062 A3 1.91081 -0.00002 0.00000 -0.00018 -0.00018 1.91062 A4 1.91652 0.00004 0.00000 0.00020 0.00020 1.91673 A5 1.91656 0.00004 0.00000 0.00017 0.00017 1.91673 A6 1.87414 -0.00006 0.00000 -0.00011 -0.00011 1.87403 A7 2.31009 0.00001 0.00000 0.00005 0.00005 2.31013 A8 1.92809 -0.00002 0.00000 -0.00002 -0.00002 1.92807 A9 2.04409 0.00001 0.00000 -0.00002 -0.00002 2.04407 A10 2.31009 0.00001 0.00000 0.00004 0.00004 2.31013 A11 1.92808 -0.00002 0.00000 -0.00001 -0.00001 1.92807 A12 2.04408 0.00001 0.00000 -0.00002 -0.00002 2.04407 A13 1.81618 0.00005 0.00000 0.00032 0.00032 1.81650 A14 1.81618 0.00005 0.00000 0.00032 0.00032 1.81650 D1 -1.75434 0.00003 0.00000 -0.00094 -0.00094 -1.75528 D2 2.40180 0.00000 0.00000 -0.00105 -0.00105 2.40075 D3 0.31869 -0.00003 0.00000 -0.00131 -0.00131 0.31738 D4 1.75439 -0.00003 0.00000 0.00089 0.00089 1.75528 D5 -2.40171 0.00000 0.00000 0.00096 0.00096 -2.40075 D6 -0.31862 0.00003 0.00000 0.00124 0.00124 -0.31738 D7 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D8 3.09294 0.00000 0.00000 0.00013 0.00013 3.09307 D9 -3.09261 -0.00001 0.00000 -0.00046 -0.00046 -3.09307 D10 0.00013 -0.00001 0.00000 -0.00013 -0.00013 0.00000 D11 -0.19943 0.00002 0.00000 0.00086 0.00086 -0.19857 D12 2.98265 0.00001 0.00000 0.00065 0.00065 2.98330 D13 0.19924 -0.00001 0.00000 -0.00067 -0.00067 0.19857 D14 -2.98291 0.00000 0.00000 -0.00039 -0.00039 -2.98330 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001378 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-5.721303D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1043 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4283 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4283 -DE/DX = 0.0 ! ! R5 R(2,3) 1.33 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0778 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3895 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0778 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3895 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.813 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4795 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4811 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8087 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8105 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3803 -DE/DX = -0.0001 ! ! A7 A(3,2,5) 132.3582 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4713 -DE/DX = 0.0 ! ! A9 A(5,2,8) 117.1175 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.3583 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4711 -DE/DX = 0.0 ! ! A12 A(6,3,9) 117.1173 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0595 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0597 -DE/DX = 0.0001 ! ! D1 D(4,1,8,2) -100.5163 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 137.6132 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 18.2594 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 100.5193 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -137.608 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -18.2554 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0118 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 177.2122 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -177.1933 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0072 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.4267 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 170.8935 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 11.4155 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -170.9084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d,p)|C3H4O2|MN915|12- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|C,-0.855480864,0.718874052,-0.1 060646412|C,0.9465799827,2.0166433319,-0.0493181712|C,-0.1182068269,2. 8136701982,-0.0497317323|H,-1.1281071034,0.3550221363,0.9002937753|H,2 .0023657419,2.2153890677,0.0365646823|H,-0.2250769229,3.8827223759,0.0 355370196|H,-1.3176550497,0.1010637246,-0.8810115231|O,0.5651545949,0. 6960495254,-0.2521110034|O,-1.2777142326,2.0754481579,-0.2526675659||V ersion=EM64W-G09RevD.01|State=1-A|HF=-267.1163655|RMSD=9.296e-010|RMSF =3.428e-005|ZeroPoint=0.0686868|Thermal=0.0729355|Dipole=0.1328007,0.1 774669,0.1664557|DipoleDeriv=0.7187127,0.2557627,-0.0744635,0.2557547, 0.8688915,-0.0994076,-0.1181757,-0.157764,0.7036014,0.0473766,0.061492 6,0.0209665,0.0334232,0.7655092,0.1058226,-0.0351234,0.1407195,-0.1053 333,0.6827222,0.2201074,0.0958718,0.2481768,0.1301116,0.0498808,0.1451 392,0.0059033,-0.1052628,-0.0156904,-0.0639787,0.0284016,-0.063948,-0. 0532158,0.0378499,0.1061441,0.1417084,-0.2164731,0.0201664,-0.0410441, -0.0114574,-0.0305867,0.0664957,-0.0136078,-0.0146297,-0.0145015,0.164 9457,0.0821982,-0.0123716,-0.0098676,-0.0228223,0.0044675,-0.0147688,- 0.0098419,-0.0180278,0.1649539,-0.0072578,-0.0751104,-0.040301,-0.0751 304,-0.0514397,-0.0538976,-0.061307,-0.0819546,-0.0735459,-0.6557597,- 0.384456,0.0620614,0.1033147,-0.9738064,-0.0557063,0.0981319,-0.086129 7,-0.2663883,-0.8724682,0.0395982,-0.0712118,-0.448182,-0.7570136,0.04 38348,-0.1103373,0.0700464,-0.2664976|Polar=38.7678495,1.261939,39.510 1831,0.5643514,0.7457183,22.4049366|PG=C01 [X(C3H4O2)]|NImag=0||0.4514 8683,0.14067783,0.53415775,0.02782128,0.03728557,0.62074006,-0.0570940 4,-0.02610215,-0.00816775,0.96114861,-0.05694109,0.01087302,-0.0073772 2,-0.11016499,0.57335371,-0.01451701,0.00810202,0.00172045,0.04270003, 0.04296410,0.09546878,0.02793196,-0.03196472,-0.00475383,-0.37536928,0 .25577154,0.00815571,0.66367817,-0.00111926,-0.07415688,-0.00988556,0. 21321774,-0.23761947,0.00140258,-0.19754655,0.87081800,0.01187304,-0.0 1163059,0.00173036,-0.00120063,0.00842175,-0.04641022,0.02953459,0.052 63151,0.09544849,-0.05980572,-0.02172863,0.04064561,0.00203884,0.00797 793,0.00346139,-0.00383617,-0.00284788,-0.00482348,0.07550831,-0.02172 724,-0.07253743,0.05422027,-0.00112066,-0.00232887,-0.00401022,0.00625 301,0.00354596,0.00219264,0.01708681,0.08550142,0.04441381,0.05925379, -0.26046248,-0.00072535,0.00214544,-0.00083560,0.00226005,-0.00009370, -0.00083735,-0.05601820,-0.07476000,0.26968225,0.00141823,0.00060903,- 0.00102160,-0.35947170,-0.05019203,-0.02557695,-0.00806474,-0.00975372 ,-0.00168691,-0.00018254,-0.00002820,0.00009756,0.36985327,0.00134445, -0.00783744,-0.00226322,-0.04304170,-0.06183561,-0.00822474,0.01362421 ,0.01285631,0.00271952,-0.00071592,0.00013547,0.00004365,0.05920176,0. 06347700,-0.00151056,0.00023400,0.00126911,-0.02420679,-0.00862975,-0. 02669969,0.00065720,0.00148581,-0.00061576,0.00060169,0.00002373,-0.00 024609,0.02781051,0.00863191,0.02083439,-0.00763047,-0.00131332,-0.001 88506,0.01014609,0.01897435,0.00308274,-0.06026177,0.04484768,-0.00072 452,0.00031159,-0.00057145,0.00001480,-0.00035477,-0.00038703,0.000144 56,0.05579244,-0.00204759,0.00121014,-0.00161779,-0.00440368,-0.005356 07,-0.00085237,0.03769832,-0.36106802,-0.02666846,0.00011678,-0.000358 21,0.00010589,0.00050711,-0.00031934,0.00010775,-0.03305249,0.37756227 ,0.00064595,-0.00138526,0.00127023,0.00125070,0.00105684,-0.00061405,- 0.00149804,-0.02545562,-0.02667365,-0.00014638,0.00058354,-0.00024662, 0.00006363,0.00016828,-0.00182537,0.00047860,0.02891724,0.02080590,-0. 09266561,-0.05730305,-0.07490286,-0.00412588,0.00454960,-0.00243373,-0 .00357830,0.00037805,0.00082324,0.00794193,0.00231877,0.00470169,-0.00 022853,-0.00152308,-0.00068157,0.00065482,0.00020642,0.00008131,0.1071 5994,-0.05730690,-0.12640554,-0.10014007,0.00021780,-0.00212972,0.0001 4394,0.00471161,-0.00267724,-0.00229174,0.00231210,0.00929923,0.006270 44,-0.00005303,0.00026831,-0.00011586,-0.00126278,-0.00061540,-0.00068 682,0.06567265,0.14581692,-0.08086849,-0.10810670,-0.20554051,0.001908 29,0.00213276,-0.00040016,0.00150572,0.00243272,-0.00039936,-0.0118260 6,-0.01581081,-0.02009256,0.00006004,0.00033303,0.00009168,0.00030320, 0.00015175,0.00009201,0.08352924,0.11165817,0.20271883,-0.15957878,-0. 00348664,0.02562440,-0.09050724,-0.04527565,0.00154654,-0.01833853,-0. 00642623,-0.00716071,-0.03299069,-0.00054741,0.01175129,-0.00260228,-0 .03400095,-0.00268124,-0.00191086,0.00104228,-0.00218158,-0.02678630,- 0.00217410,0.00167398,0.35207227,-0.01568611,-0.10490589,0.00403495,-0 .00207453,-0.24747142,-0.02724730,-0.00459518,-0.09592169,-0.01918196, -0.01457229,0.01036421,-0.00332013,-0.00178825,-0.00675390,0.00057001, 0.00504476,0.00155387,-0.00077554,-0.02341217,0.00743242,0.00435864,0. 02634308,0.42707749,0.02647482,-0.00715688,-0.08035278,0.00155509,-0.0 3083601,-0.03457327,-0.00579933,-0.01533370,0.01234825,0.03242962,0.00 502129,0.00652692,0.00013902,-0.00057570,-0.00141745,-0.00083839,-0.00 011943,0.00860823,-0.01755348,0.00155592,0.01176103,-0.03492593,0.0412 2462,0.07749767,-0.10406240,0.00061165,-0.00336019,-0.08676541,-0.0246 9967,-0.01641872,-0.22216136,-0.04074982,-0.02663462,0.01101445,-0.001 66362,-0.00649564,-0.00036695,0.00549825,-0.00013379,0.00325292,-0.000 06714,0.00130581,0.01162791,-0.01211735,0.00371408,-0.01935761,0.03074 069,-0.00148142,0.40681845,0.01280591,-0.16039773,0.02574307,-0.026527 83,-0.02748556,-0.01227801,-0.08395225,-0.11577696,-0.00619266,0.01237 110,-0.03362177,0.01035461,0.00149732,0.00000920,-0.00230759,-0.032279 72,-0.01260923,-0.00242267,0.00911282,-0.03098898,0.00285044,0.0645256 2,0.00862491,0.00621990,0.04244701,0.37224612,-0.01433285,0.02340404,- 0.08037443,-0.01311358,-0.00987791,0.01234376,-0.03006207,-0.00718404, -0.03459077,-0.00432418,0.03253956,0.00651152,0.00011469,-0.00083273,0 .00860917,-0.00057592,-0.00002458,-0.00141669,0.00643616,-0.01639398,0 .01176904,0.00635326,0.00033671,-0.00039860,0.04950448,-0.02196708,0.0 7754700||0.00006031,0.00008761,0.00006505,-0.00003571,-0.00000232,0.00 001442,0.00001580,-0.00002986,0.00000687,-0.00002300,-0.00003650,0.000 01090,0.00000476,-0.00000154,0.00000148,-0.00000141,0.00000715,-0.0000 0774,0.00001403,0.00001561,-0.00000057,0.00002634,-0.00004775,-0.00005 178,-0.00006113,0.00000761,-0.00003863|||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:54:27 2017.