Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16581.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16582. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------- Acetyl_phosphate_3527 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.796 -1.0088 -0.0387 O -0.6326 -0.7258 -0.0619 O 1.0082 -2.4342 -0.0434 O 1.3918 -0.4539 1.1514 O 1.4529 -0.457 -1.1965 O -2.5218 0.1058 -0.0612 C -0.8894 1.7001 -0.0403 C -1.3175 0.3121 -0.0563 H 0.7985 -2.9128 -0.7523 H 2.2642 -0.3567 1.2078 H -1.2724 2.1976 0.8524 H -1.2721 2.2174 -0.9218 H 0.1943 1.816 -0.0392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4565 estimate D2E/DX2 ! ! R2 R(1,3) 1.4411 estimate D2E/DX2 ! ! R3 R(1,4) 1.442 estimate D2E/DX2 ! ! R4 R(1,5) 1.441 estimate D2E/DX2 ! ! R5 R(2,8) 1.2435 estimate D2E/DX2 ! ! R6 R(3,9) 0.8807 estimate D2E/DX2 ! ! R7 R(4,10) 0.8796 estimate D2E/DX2 ! ! R8 R(6,8) 1.2219 estimate D2E/DX2 ! ! R9 R(7,8) 1.4526 estimate D2E/DX2 ! ! R10 R(7,11) 1.0914 estimate D2E/DX2 ! ! R11 R(7,12) 1.0914 estimate D2E/DX2 ! ! R12 R(7,13) 1.0899 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.6666 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0987 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.0951 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.8129 estimate D2E/DX2 ! ! A5 A(3,1,5) 107.9993 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.1119 estimate D2E/DX2 ! ! A7 A(1,2,8) 134.6119 estimate D2E/DX2 ! ! A8 A(1,3,9) 120.3373 estimate D2E/DX2 ! ! A9 A(1,4,10) 120.3478 estimate D2E/DX2 ! ! A10 A(8,7,11) 109.9473 estimate D2E/DX2 ! ! A11 A(8,7,12) 109.9176 estimate D2E/DX2 ! ! A12 A(8,7,13) 113.245 estimate D2E/DX2 ! ! A13 A(11,7,12) 108.7559 estimate D2E/DX2 ! ! A14 A(11,7,13) 107.436 estimate D2E/DX2 ! ! A15 A(12,7,13) 107.4024 estimate D2E/DX2 ! ! A16 A(2,8,6) 113.6983 estimate D2E/DX2 ! ! A17 A(2,8,7) 129.4386 estimate D2E/DX2 ! ! A18 A(6,8,7) 116.8627 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 179.2616 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 59.5628 estimate D2E/DX2 ! ! D3 D(5,1,2,8) -61.4247 estimate D2E/DX2 ! ! D4 D(2,1,3,9) 67.5192 estimate D2E/DX2 ! ! D5 D(4,1,3,9) -171.9981 estimate D2E/DX2 ! ! D6 D(5,1,3,9) -53.6791 estimate D2E/DX2 ! ! D7 D(2,1,4,10) -163.9177 estimate D2E/DX2 ! ! D8 D(3,1,4,10) 75.8665 estimate D2E/DX2 ! ! D9 D(5,1,4,10) -41.7492 estimate D2E/DX2 ! ! D10 D(1,2,8,6) -178.8275 estimate D2E/DX2 ! ! D11 D(1,2,8,7) 0.9318 estimate D2E/DX2 ! ! D12 D(11,7,8,2) -119.7933 estimate D2E/DX2 ! ! D13 D(11,7,8,6) 59.9596 estimate D2E/DX2 ! ! D14 D(12,7,8,2) 120.5155 estimate D2E/DX2 ! ! D15 D(12,7,8,6) -59.7316 estimate D2E/DX2 ! ! D16 D(13,7,8,2) 0.3932 estimate D2E/DX2 ! ! D17 D(13,7,8,6) -179.8539 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.456546 0.000000 3 O 1.441116 2.368797 0.000000 4 O 1.441953 2.375757 2.344416 0.000000 5 O 1.441007 2.389326 2.331677 2.348697 0.000000 6 O 3.500091 2.064131 4.348887 4.135206 4.171797 7 C 3.190410 2.439550 4.548992 3.356149 3.387661 8 C 2.492382 1.243526 3.598779 3.063593 3.093006 9 H 2.033334 2.703270 0.880665 3.165797 2.580021 10 H 2.033374 3.184309 2.731125 0.879608 2.539474 11 H 3.918334 3.129146 5.239959 3.770652 4.321129 12 H 3.932591 3.132222 5.254402 4.304691 3.827989 13 H 2.888172 2.673018 4.327430 2.829131 2.844283 6 7 8 9 10 6 O 0.000000 7 C 2.281876 0.000000 8 C 1.221852 1.452608 0.000000 9 H 4.540260 4.963345 3.919420 0.000000 10 H 4.972933 3.966532 3.856659 3.538914 0.000000 11 H 2.602171 1.091379 2.093533 5.742811 4.377019 12 H 2.600238 1.091376 2.093160 5.534895 4.864833 13 H 3.209746 1.089881 2.132498 4.820282 3.249634 11 12 13 11 H 0.000000 12 H 1.774311 0.000000 13 H 1.758345 1.757963 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.921434 -0.012177 0.009067 2 8 0 0.386871 -0.649447 -0.052171 3 8 0 -1.953534 -1.012352 -0.096932 4 8 0 -1.067887 0.924131 -1.077722 5 8 0 -1.101724 0.683057 1.258326 6 8 0 2.393764 -1.126852 -0.123588 7 6 0 2.060285 1.117047 0.122720 8 6 0 1.560407 -0.239583 -0.017795 9 1 0 -2.071506 -1.599921 0.548371 10 1 0 -1.703591 1.531758 -1.058221 11 1 0 2.660014 1.385011 -0.748848 12 1 0 2.684355 1.192792 1.014852 13 1 0 1.268167 1.859929 0.214995 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6339468 1.3646887 1.2196857 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 546.4432377298 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.644369347 A.U. after 14 cycles Convg = 0.9014D-08 -V/T = 2.0036 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -77.22784 -19.23546 -19.20709 -19.20250 -19.12466 Alpha occ. eigenvalues -- -19.06182 -10.33480 -10.20389 -6.68964 -4.85319 Alpha occ. eigenvalues -- -4.85252 -4.84919 -1.22477 -1.16095 -1.12324 Alpha occ. eigenvalues -- -1.03019 -0.94592 -0.78638 -0.76123 -0.69248 Alpha occ. eigenvalues -- -0.65726 -0.54583 -0.53034 -0.49337 -0.48024 Alpha occ. eigenvalues -- -0.47388 -0.43789 -0.43308 -0.42325 -0.41033 Alpha occ. eigenvalues -- -0.39245 -0.34639 -0.32769 -0.27228 -0.26464 Alpha occ. eigenvalues -- -0.26298 Alpha virt. eigenvalues -- -0.01262 0.04651 0.08384 0.10704 0.13730 Alpha virt. eigenvalues -- 0.16366 0.17769 0.19014 0.20563 0.22251 Alpha virt. eigenvalues -- 0.26004 0.30176 0.31599 0.36118 0.36370 Alpha virt. eigenvalues -- 0.40839 0.47789 0.53364 0.57580 0.59371 Alpha virt. eigenvalues -- 0.61114 0.61846 0.63875 0.64865 0.73305 Alpha virt. eigenvalues -- 0.77290 0.77650 0.81525 0.83893 0.84957 Alpha virt. eigenvalues -- 0.87226 0.90230 0.92294 0.93796 0.95811 Alpha virt. eigenvalues -- 0.97161 0.97927 1.02596 1.05436 1.05560 Alpha virt. eigenvalues -- 1.06527 1.07579 1.11247 1.15044 1.18604 Alpha virt. eigenvalues -- 1.20355 1.26010 1.28714 1.31671 1.33863 Alpha virt. eigenvalues -- 1.34634 1.40802 1.43087 1.45137 1.52040 Alpha virt. eigenvalues -- 1.57518 1.64262 1.64561 1.71101 1.73116 Alpha virt. eigenvalues -- 1.76024 1.77886 1.80710 1.82939 1.85160 Alpha virt. eigenvalues -- 1.89054 1.89491 1.91592 1.93809 2.00317 Alpha virt. eigenvalues -- 2.02023 2.10518 2.14066 2.20135 2.23219 Alpha virt. eigenvalues -- 2.24299 2.26190 2.42796 2.51600 2.54406 Alpha virt. eigenvalues -- 2.58233 2.63505 2.67894 2.71260 2.77562 Alpha virt. eigenvalues -- 2.81892 2.89923 2.95964 3.05333 3.31226 Alpha virt. eigenvalues -- 3.42341 3.75937 3.77272 3.93557 4.03922 Alpha virt. eigenvalues -- 4.16196 4.18441 4.49067 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.809867 2 O -0.273591 3 O -0.486292 4 O -0.520254 5 O -0.596927 6 O -0.445395 7 C -0.538758 8 C 0.540823 9 H 0.454400 10 H 0.455365 11 H 0.201862 12 H 0.213408 13 H 0.185491 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.809867 2 O -0.273591 3 O -0.031892 4 O -0.064889 5 O -0.596927 6 O -0.445395 7 C 0.062003 8 C 0.540823 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1004.2443 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0597 Y= 1.1452 Z= -1.9242 Tot= 3.0424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.182656244 RMS 0.058422238 Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01393 0.01962 0.03762 0.05311 0.05504 Eigenvalues --- 0.05515 0.07425 0.07746 0.13225 0.14982 Eigenvalues --- 0.15668 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22538 0.22573 0.25000 0.25000 Eigenvalues --- 0.25000 0.34654 0.34654 0.34826 0.37905 Eigenvalues --- 0.76742 0.77094 0.85676 0.93075 0.94567 Eigenvalues --- 0.99624 1.00018 1.000701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=7.392D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.401D-01. Angle between NR and scaled steps= 28.96 degrees. Angle between quadratic step and forces= 13.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06800931 RMS(Int)= 0.00103783 Iteration 2 RMS(Cart)= 0.00179419 RMS(Int)= 0.00029168 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00029168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75247 0.17297 0.00000 0.11760 0.11760 2.87007 R2 2.72332 0.18266 0.00000 0.11859 0.11859 2.84190 R3 2.72490 0.17716 0.00000 0.11532 0.11532 2.84021 R4 2.72311 0.07617 0.00000 0.04943 0.04943 2.77254 R5 2.34992 0.15019 0.00000 0.10752 0.10752 2.45744 R6 1.66422 0.11512 0.00000 0.08805 0.08805 1.75226 R7 1.66222 0.11620 0.00000 0.08863 0.08863 1.75085 R8 2.30897 0.00727 0.00000 0.00490 0.00490 2.31386 R9 2.74503 0.03745 0.00000 0.04075 0.04075 2.78578 R10 2.06241 0.00098 0.00000 0.00111 0.00111 2.06351 R11 2.06240 0.00041 0.00000 0.00046 0.00046 2.06286 R12 2.05958 0.00414 0.00000 0.00466 0.00466 2.06424 A1 1.91404 -0.01789 0.00000 -0.02664 -0.02748 1.88656 A2 1.92158 -0.02306 0.00000 -0.03373 -0.03449 1.88709 A3 1.93898 0.00694 0.00000 0.01086 0.01119 1.95017 A4 1.89914 -0.01070 0.00000 -0.01639 -0.01747 1.88167 A5 1.88494 0.02410 0.00000 0.03557 0.03559 1.92054 A6 1.90436 0.02129 0.00000 0.03128 0.03133 1.93569 A7 2.34942 0.00776 0.00000 0.00983 0.00983 2.35925 A8 2.10028 0.00033 0.00000 0.00047 0.00047 2.10076 A9 2.10047 -0.00320 0.00000 -0.00456 -0.00456 2.09590 A10 1.91894 -0.00417 0.00000 -0.00603 -0.00605 1.91289 A11 1.91842 -0.00461 0.00000 -0.00680 -0.00681 1.91161 A12 1.97650 0.00591 0.00000 0.00873 0.00874 1.98524 A13 1.89815 0.00070 0.00000 0.00043 0.00039 1.89853 A14 1.87511 0.00185 0.00000 0.00304 0.00305 1.87816 A15 1.87452 0.00044 0.00000 0.00077 0.00079 1.87531 A16 1.98441 0.03676 0.00000 0.04653 0.04653 2.03094 A17 2.25913 -0.05006 0.00000 -0.06336 -0.06336 2.19577 A18 2.03964 0.01330 0.00000 0.01684 0.01684 2.05648 D1 3.12871 -0.01953 0.00000 -0.02894 -0.02836 3.10035 D2 1.03957 0.01914 0.00000 0.02882 0.02823 1.06780 D3 -1.07206 0.00323 0.00000 0.00490 0.00491 -1.06716 D4 1.17843 0.02073 0.00000 0.03112 0.03070 1.20914 D5 -3.00193 -0.02488 0.00000 -0.03633 -0.03605 -3.03798 D6 -0.93688 0.00814 0.00000 0.01191 0.01205 -0.92482 D7 -2.86090 -0.01572 0.00000 -0.02344 -0.02291 -2.88381 D8 1.32412 0.02687 0.00000 0.03989 0.03953 1.36365 D9 -0.72866 -0.00801 0.00000 -0.01117 -0.01135 -0.74001 D10 -3.12113 -0.00062 0.00000 -0.00111 -0.00111 -3.12224 D11 0.01626 0.00021 0.00000 0.00039 0.00039 0.01666 D12 -2.09079 -0.00296 0.00000 -0.00484 -0.00482 -2.09561 D13 1.04649 -0.00207 0.00000 -0.00326 -0.00324 1.04325 D14 2.10339 0.00166 0.00000 0.00264 0.00262 2.10601 D15 -1.04251 0.00255 0.00000 0.00422 0.00420 -1.03831 D16 0.00686 0.00041 0.00000 0.00062 0.00063 0.00749 D17 -3.13904 0.00130 0.00000 0.00221 0.00221 -3.13683 Item Value Threshold Converged? Maximum Force 0.182656 0.002500 NO RMS Force 0.058422 0.001667 NO Maximum Displacement 0.199262 0.010000 NO RMS Displacement 0.067462 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.518774 0.000000 3 O 1.503869 2.446811 0.000000 4 O 1.502976 2.446560 2.429682 0.000000 5 O 1.467166 2.471780 2.434396 2.446492 0.000000 6 O 3.637733 2.145823 4.510663 4.252756 4.319922 7 C 3.242587 2.471334 4.649752 3.409147 3.449668 8 C 2.607571 1.300422 3.736288 3.174636 3.224722 9 H 2.128670 2.807360 0.927257 3.298690 2.709153 10 H 2.124504 3.304082 2.848354 0.926511 2.665235 11 H 3.971333 3.166144 5.336547 3.799971 4.377883 12 H 3.984452 3.168110 5.362911 4.363910 3.885054 13 H 2.890762 2.675448 4.389912 2.855277 2.859040 6 7 8 9 10 6 O 0.000000 7 C 2.314660 0.000000 8 C 1.224442 1.474169 0.000000 9 H 4.727138 5.098084 4.081689 0.000000 10 H 5.137529 4.057999 4.016196 3.705586 0.000000 11 H 2.631978 1.091964 2.108455 5.877325 4.435721 12 H 2.628881 1.091621 2.107272 5.676093 4.961617 13 H 3.242833 1.092347 2.159461 4.917512 3.314620 11 12 13 11 H 0.000000 12 H 1.775231 0.000000 13 H 1.762772 1.760656 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.957340 -0.002150 0.031160 2 8 0 0.404110 -0.671187 -0.043128 3 8 0 -2.009454 -1.066805 -0.114410 4 8 0 -1.083624 0.932104 -1.139378 5 8 0 -1.141202 0.716606 1.296924 6 8 0 2.500883 -1.119783 -0.125966 7 6 0 2.075401 1.141536 0.125129 8 6 0 1.637117 -0.258695 -0.017824 9 1 0 -2.141425 -1.690545 0.558894 10 1 0 -1.752182 1.573431 -1.151756 11 1 0 2.662889 1.432461 -0.748144 12 1 0 2.698222 1.239758 1.016243 13 1 0 1.251780 1.852622 0.221187 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4246232 1.2800946 1.1506497 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 529.6505370198 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.729745118 A.U. after 14 cycles Convg = 0.1990D-08 -V/T = 2.0053 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.087726309 RMS 0.028347510 Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01393 0.01974 0.03762 0.05311 0.05504 Eigenvalues --- 0.05515 0.07383 0.07811 0.13829 0.14917 Eigenvalues --- 0.15310 0.15949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16027 0.22343 0.22360 0.24589 0.25000 Eigenvalues --- 0.25786 0.34653 0.34654 0.34831 0.37986 Eigenvalues --- 0.75603 0.76908 0.79954 0.88172 0.95467 Eigenvalues --- 0.97545 0.99839 1.014001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.94481 -0.94481 Cosine: 0.983 > 0.970 Length: 1.018 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.08363817 RMS(Int)= 0.00592942 Iteration 2 RMS(Cart)= 0.00818139 RMS(Int)= 0.00315269 Iteration 3 RMS(Cart)= 0.00005057 RMS(Int)= 0.00315249 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00315249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87007 0.08536 0.08571 0.00920 0.09491 2.96498 R2 2.84190 0.08773 0.08643 0.00560 0.09203 2.93393 R3 2.84021 0.08678 0.08405 0.00799 0.09204 2.93225 R4 2.77254 0.02695 0.03603 -0.01211 0.02392 2.79646 R5 2.45744 0.06900 0.07836 -0.00048 0.07788 2.53532 R6 1.75226 0.04473 0.06417 -0.01661 0.04756 1.79982 R7 1.75085 0.04514 0.06460 -0.01669 0.04791 1.79876 R8 2.31386 -0.01682 0.00357 -0.03200 -0.02843 2.28543 R9 2.78578 0.02161 0.02970 0.01595 0.04564 2.83142 R10 2.06351 0.00077 0.00081 0.00133 0.00214 2.06565 R11 2.06286 0.00058 0.00034 0.00169 0.00203 2.06490 R12 2.06424 0.00160 0.00340 -0.00149 0.00191 2.06614 A1 1.88656 -0.01505 -0.02003 -0.06550 -0.09426 1.79230 A2 1.88709 -0.01833 -0.02514 -0.07242 -0.10572 1.78137 A3 1.95017 0.00828 0.00816 0.05313 0.06355 2.01372 A4 1.88167 -0.01179 -0.01274 -0.06406 -0.08642 1.79525 A5 1.92054 0.01823 0.02594 0.07155 0.09838 2.01892 A6 1.93569 0.01661 0.02284 0.06768 0.09172 2.02742 A7 2.35925 -0.00456 0.00716 -0.04940 -0.04224 2.31701 A8 2.10076 -0.00802 0.00034 -0.07670 -0.07636 2.02440 A9 2.09590 -0.01015 -0.00333 -0.08093 -0.08426 2.01164 A10 1.91289 -0.00342 -0.00441 -0.01467 -0.01934 1.89355 A11 1.91161 -0.00374 -0.00497 -0.01791 -0.02312 1.88849 A12 1.98524 0.00302 0.00637 0.00696 0.01337 1.99861 A13 1.89853 0.00043 0.00028 -0.00930 -0.00964 1.88890 A14 1.87816 0.00245 0.00222 0.02150 0.02374 1.90190 A15 1.87531 0.00137 0.00057 0.01375 0.01439 1.88970 A16 2.03094 0.01375 0.03391 -0.02185 0.01195 2.04289 A17 2.19577 -0.03235 -0.04618 -0.05193 -0.09823 2.09754 A18 2.05648 0.01860 0.01227 0.07384 0.08599 2.14247 D1 3.10035 -0.01575 -0.02067 -0.06869 -0.08293 3.01742 D2 1.06780 0.01575 0.02058 0.07952 0.09353 1.16133 D3 -1.06716 0.00210 0.00358 0.00996 0.01367 -1.05349 D4 1.20914 0.01666 0.02238 0.07902 0.09558 1.30471 D5 -3.03798 -0.01897 -0.02627 -0.07411 -0.09507 -3.13306 D6 -0.92482 0.00483 0.00878 0.01131 0.02060 -0.90423 D7 -2.88381 -0.01343 -0.01670 -0.06653 -0.07671 -2.96052 D8 1.36365 0.02007 0.02881 0.08215 0.10521 1.46886 D9 -0.74001 -0.00476 -0.00827 -0.00555 -0.01458 -0.75459 D10 -3.12224 -0.00043 -0.00081 -0.01110 -0.01144 -3.13368 D11 0.01666 0.00036 0.00029 0.01659 0.01641 0.03306 D12 -2.09561 -0.00242 -0.00351 -0.02289 -0.02628 -2.12189 D13 1.04325 -0.00163 -0.00236 0.00503 0.00309 1.04634 D14 2.10601 0.00139 0.00191 0.00823 0.00971 2.11572 D15 -1.03831 0.00218 0.00306 0.03615 0.03907 -0.99924 D16 0.00749 0.00030 0.00046 -0.00119 -0.00087 0.00662 D17 -3.13683 0.00109 0.00161 0.02672 0.02850 -3.10834 Item Value Threshold Converged? Maximum Force 0.087726 0.002500 NO RMS Force 0.028348 0.001667 NO Maximum Displacement 0.201392 0.010000 NO RMS Displacement 0.086275 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.569000 0.000000 3 O 1.552569 2.437745 0.000000 4 O 1.551680 2.426361 2.427049 0.000000 5 O 1.479825 2.577174 2.567345 2.573418 0.000000 6 O 3.702901 2.176776 4.536723 4.202916 4.435488 7 C 3.163509 2.462944 4.592578 3.307286 3.389732 8 C 2.668295 1.341635 3.766056 3.153702 3.339522 9 H 2.147916 2.782849 0.952426 3.312401 2.813820 10 H 2.138746 3.304340 2.841234 0.951862 2.766404 11 H 3.900027 3.166492 5.269533 3.650413 4.309177 12 H 3.911589 3.160921 5.330154 4.292406 3.828567 13 H 2.732518 2.631592 4.271944 2.761142 2.702599 6 7 8 9 10 6 O 0.000000 7 C 2.380841 0.000000 8 C 1.209396 1.498323 0.000000 9 H 4.753553 5.039072 4.104398 0.000000 10 H 5.116639 3.966300 4.023360 3.722507 0.000000 11 H 2.701850 1.093096 2.116316 5.820660 4.284786 12 H 2.681364 1.092696 2.112300 5.635605 4.904030 13 H 3.292313 1.093356 2.190828 4.788428 3.222406 11 12 13 11 H 0.000000 12 H 1.770873 0.000000 13 H 1.779703 1.771598 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.970114 0.033745 -0.083976 2 8 0 -0.411693 -0.707915 -0.035932 3 8 0 1.986641 -1.127685 0.084019 4 8 0 1.011691 0.732135 1.301028 5 8 0 1.181414 0.905537 -1.260927 6 8 0 -2.549832 -1.109087 0.040093 7 6 0 -1.970944 1.198558 -0.049704 8 6 0 -1.679527 -0.270380 -0.002100 9 1 0 2.113781 -1.684560 -0.678109 10 1 0 1.711255 1.367539 1.414669 11 1 0 -2.534521 1.469451 0.846877 12 1 0 -2.600690 1.393547 -0.921131 13 1 0 -1.084477 1.834896 -0.118092 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2289105 1.2721413 1.1480907 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 522.1366657246 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.770029530 A.U. after 16 cycles Convg = 0.6520D-08 -V/T = 2.0061 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.043085432 RMS 0.012668117 Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 4.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01392 0.01943 0.03760 0.05305 0.05502 Eigenvalues --- 0.05512 0.07320 0.08034 0.14256 0.14336 Eigenvalues --- 0.15505 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.17236 0.21699 0.21776 0.24609 0.25171 Eigenvalues --- 0.25906 0.34649 0.34654 0.34849 0.37775 Eigenvalues --- 0.59217 0.76908 0.80064 0.88154 0.95487 Eigenvalues --- 0.96984 0.99837 1.025621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.492 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04338801 RMS(Int)= 0.00103806 Iteration 2 RMS(Cart)= 0.00138358 RMS(Int)= 0.00013568 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00013568 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96498 0.04105 0.00000 0.07720 0.07720 3.04218 R2 2.93393 0.04118 0.00000 0.07335 0.07335 3.00728 R3 2.93225 0.04309 0.00000 0.07673 0.07673 3.00899 R4 2.79646 -0.00169 0.00000 -0.00151 -0.00151 2.79495 R5 2.53532 0.03639 0.00000 0.06932 0.06932 2.60464 R6 1.79982 0.01795 0.00000 0.03319 0.03319 1.83301 R7 1.79876 0.01837 0.00000 0.03391 0.03391 1.83267 R8 2.28543 -0.00887 0.00000 -0.02321 -0.02321 2.26221 R9 2.83142 0.00777 0.00000 0.02778 0.02778 2.85920 R10 2.06565 0.00059 0.00000 0.00263 0.00263 2.06828 R11 2.06490 0.00063 0.00000 0.00303 0.00303 2.06793 R12 2.06614 -0.00186 0.00000 -0.00894 -0.00894 2.05720 A1 1.79230 -0.00320 0.00000 -0.02763 -0.02788 1.76442 A2 1.78137 -0.00199 0.00000 -0.01603 -0.01640 1.76497 A3 2.01372 0.00118 0.00000 0.01899 0.01904 2.03276 A4 1.79525 -0.00107 0.00000 -0.01923 -0.01956 1.77569 A5 2.01892 0.00218 0.00000 0.01589 0.01598 2.03490 A6 2.02742 0.00182 0.00000 0.01742 0.01744 2.04486 A7 2.31701 -0.00128 0.00000 -0.02532 -0.02532 2.29169 A8 2.02440 -0.00291 0.00000 -0.04707 -0.04707 1.97733 A9 2.01164 -0.00274 0.00000 -0.04349 -0.04349 1.96815 A10 1.89355 -0.00020 0.00000 -0.00226 -0.00231 1.89124 A11 1.88849 -0.00092 0.00000 -0.00956 -0.00959 1.87890 A12 1.99861 0.00023 0.00000 -0.00044 -0.00044 1.99817 A13 1.88890 -0.00075 0.00000 -0.01241 -0.01250 1.87640 A14 1.90190 0.00084 0.00000 0.01336 0.01335 1.91525 A15 1.88970 0.00072 0.00000 0.01025 0.01025 1.89996 A16 2.04289 0.00649 0.00000 0.01360 0.01336 2.05625 A17 2.09754 -0.00750 0.00000 -0.03459 -0.03483 2.06271 A18 2.14247 0.00103 0.00000 0.02190 0.02166 2.16413 D1 3.01742 -0.00030 0.00000 0.00432 0.00458 3.02200 D2 1.16133 0.00236 0.00000 0.03754 0.03732 1.19865 D3 -1.05349 0.00081 0.00000 0.01566 0.01561 -1.03788 D4 1.30471 0.00213 0.00000 0.02941 0.02913 1.33384 D5 -3.13306 -0.00128 0.00000 -0.00176 -0.00150 -3.13455 D6 -0.90423 0.00168 0.00000 0.01615 0.01616 -0.88806 D7 -2.96052 -0.00133 0.00000 -0.01345 -0.01327 -2.97380 D8 1.46886 0.00299 0.00000 0.02636 0.02617 1.49503 D9 -0.75459 -0.00021 0.00000 0.00946 0.00948 -0.74512 D10 -3.13368 0.00106 0.00000 0.03976 0.03965 -3.09403 D11 0.03306 0.00024 0.00000 0.00011 0.00022 0.03328 D12 -2.12189 -0.00023 0.00000 0.01718 0.01725 -2.10464 D13 1.04634 -0.00116 0.00000 -0.02461 -0.02462 1.02172 D14 2.11572 0.00127 0.00000 0.03834 0.03833 2.15405 D15 -0.99924 0.00033 0.00000 -0.00346 -0.00353 -1.00277 D16 0.00662 0.00087 0.00000 0.03245 0.03249 0.03911 D17 -3.10834 -0.00007 0.00000 -0.00935 -0.00937 -3.11771 Item Value Threshold Converged? Maximum Force 0.043085 0.002500 NO RMS Force 0.012668 0.001667 NO Maximum Displacement 0.105442 0.010000 NO RMS Displacement 0.043299 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609851 0.000000 3 O 1.591382 2.471846 0.000000 4 O 1.592287 2.473098 2.469616 0.000000 5 O 1.479025 2.627088 2.612881 2.621654 0.000000 6 O 3.760127 2.207407 4.610317 4.234425 4.503111 7 C 3.158260 2.481723 4.620179 3.328066 3.374293 8 C 2.724068 1.378317 3.834959 3.213681 3.396619 9 H 2.166598 2.801520 0.969987 3.359612 2.830161 10 H 2.161265 3.357155 2.875206 0.969809 2.790287 11 H 3.883563 3.183282 5.288964 3.633710 4.275707 12 H 3.928273 3.191882 5.378407 4.333512 3.844266 13 H 2.686481 2.625179 4.263942 2.786451 2.635337 6 7 8 9 10 6 O 0.000000 7 C 2.397445 0.000000 8 C 1.197111 1.513021 0.000000 9 H 4.828339 5.044604 4.156543 0.000000 10 H 5.161275 3.989881 4.092751 3.759071 0.000000 11 H 2.715559 1.094489 2.128469 5.828675 4.272194 12 H 2.698166 1.094300 2.119176 5.657891 4.946965 13 H 3.296707 1.088623 2.199939 4.747190 3.249772 11 12 13 11 H 0.000000 12 H 1.765250 0.000000 13 H 1.785413 1.775599 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.981885 0.046894 -0.095610 2 8 0 -0.422959 -0.738582 -0.063028 3 8 0 2.010236 -1.158649 0.051555 4 8 0 1.013803 0.680087 1.365014 5 8 0 1.197260 0.965509 -1.234592 6 8 0 -2.599562 -1.089740 0.045296 7 6 0 -1.951408 1.216554 -0.047695 8 6 0 -1.721669 -0.278714 -0.022659 9 1 0 2.124898 -1.667024 -0.766542 10 1 0 1.732647 1.320717 1.480715 11 1 0 -2.490824 1.497759 0.862173 12 1 0 -2.603028 1.437977 -0.898492 13 1 0 -1.043729 1.811115 -0.135536 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1412281 1.2415797 1.1222992 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 515.1954674569 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.779028812 A.U. after 13 cycles Convg = 0.9012D-08 -V/T = 2.0066 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012045786 RMS 0.003253078 Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 2.10D-01 DXMaxT set to 6.29D-01 Eigenvalues --- 0.01390 0.01968 0.03757 0.05276 0.05486 Eigenvalues --- 0.05507 0.07309 0.08120 0.14117 0.14203 Eigenvalues --- 0.15034 0.16000 0.16000 0.16005 0.16027 Eigenvalues --- 0.17910 0.21573 0.21663 0.24026 0.25162 Eigenvalues --- 0.26479 0.34652 0.34657 0.34861 0.37789 Eigenvalues --- 0.49057 0.76909 0.80607 0.88317 0.95522 Eigenvalues --- 0.96684 0.99839 1.028301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.830 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.28494 -0.28494 Cosine: 0.986 > 0.970 Length: 1.014 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04075271 RMS(Int)= 0.00070843 Iteration 2 RMS(Cart)= 0.00088695 RMS(Int)= 0.00020184 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00020184 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04218 0.00905 0.02200 0.00396 0.02596 3.06813 R2 3.00728 0.01068 0.02090 0.00586 0.02676 3.03404 R3 3.00899 0.01073 0.02186 0.00547 0.02733 3.03632 R4 2.79495 -0.00318 -0.00043 -0.00302 -0.00345 2.79150 R5 2.60464 0.01205 0.01975 0.00952 0.02927 2.63391 R6 1.83301 0.00142 0.00946 -0.00213 0.00733 1.84034 R7 1.83267 0.00144 0.00966 -0.00220 0.00746 1.84014 R8 2.26221 0.00232 -0.00661 0.00491 -0.00170 2.26051 R9 2.85920 0.00028 0.00791 -0.00320 0.00471 2.86391 R10 2.06828 -0.00028 0.00075 -0.00142 -0.00067 2.06762 R11 2.06793 -0.00002 0.00086 -0.00047 0.00039 2.06832 R12 2.05720 0.00028 -0.00255 0.00234 -0.00021 2.05699 A1 1.76442 0.00015 -0.00795 0.00470 -0.00332 1.76110 A2 1.76497 -0.00039 -0.00467 -0.00144 -0.00622 1.75875 A3 2.03276 -0.00018 0.00543 -0.00287 0.00257 2.03533 A4 1.77569 0.00090 -0.00557 0.00675 0.00108 1.77677 A5 2.03490 -0.00001 0.00455 -0.00089 0.00369 2.03859 A6 2.04486 -0.00036 0.00497 -0.00439 0.00058 2.04544 A7 2.29169 -0.00237 -0.00722 -0.01162 -0.01883 2.27286 A8 1.97733 -0.00145 -0.01341 -0.00841 -0.02183 1.95550 A9 1.96815 -0.00150 -0.01239 -0.00919 -0.02158 1.94657 A10 1.89124 -0.00078 -0.00066 -0.00650 -0.00717 1.88407 A11 1.87890 0.00030 -0.00273 0.00375 0.00100 1.87990 A12 1.99817 0.00045 -0.00013 0.00342 0.00329 2.00146 A13 1.87640 -0.00005 -0.00356 0.00061 -0.00298 1.87342 A14 1.91525 0.00031 0.00380 0.00104 0.00484 1.92009 A15 1.89996 -0.00026 0.00292 -0.00238 0.00053 1.90049 A16 2.05625 -0.00086 0.00381 -0.01026 -0.00721 2.04904 A17 2.06271 0.00085 -0.00992 0.01040 -0.00029 2.06242 A18 2.16413 0.00003 0.00617 0.00091 0.00630 2.17043 D1 3.02200 0.00106 0.00130 0.01640 0.01779 3.03978 D2 1.19865 0.00017 0.01063 0.00848 0.01904 1.21770 D3 -1.03788 0.00106 0.00445 0.01711 0.02155 -1.01633 D4 1.33384 0.00072 0.00830 0.01196 0.02019 1.35403 D5 -3.13455 0.00058 -0.00043 0.01340 0.01305 -3.12151 D6 -0.88806 0.00083 0.00461 0.01254 0.01716 -0.87091 D7 -2.97380 0.00077 -0.00378 0.01205 0.00832 -2.96548 D8 1.49503 0.00048 0.00746 0.00577 0.01317 1.50820 D9 -0.74512 -0.00001 0.00270 0.00435 0.00705 -0.73806 D10 -3.09403 -0.00009 0.01130 -0.02935 -0.01787 -3.11190 D11 0.03328 0.00092 0.00006 0.04884 0.04871 0.08200 D12 -2.10464 -0.00040 0.00492 -0.01930 -0.01442 -2.11906 D13 1.02172 0.00066 -0.00701 0.06402 0.05707 1.07879 D14 2.15405 -0.00010 0.01092 -0.01863 -0.00777 2.14629 D15 -1.00277 0.00097 -0.00101 0.06469 0.06372 -0.93906 D16 0.03911 -0.00027 0.00926 -0.02052 -0.01132 0.02780 D17 -3.11771 0.00079 -0.00267 0.06280 0.06017 -3.05754 Item Value Threshold Converged? Maximum Force 0.012046 0.002500 NO RMS Force 0.003253 0.001667 NO Maximum Displacement 0.113437 0.010000 NO RMS Displacement 0.040822 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.623586 0.000000 3 O 1.605544 2.489977 0.000000 4 O 1.606750 2.488482 2.492913 0.000000 5 O 1.477199 2.639526 2.626554 2.633105 0.000000 6 O 3.775358 2.215455 4.644182 4.252622 4.503197 7 C 3.160948 2.496753 4.642123 3.373854 3.331498 8 C 2.738893 1.393807 3.866570 3.230597 3.397656 9 H 2.167894 2.815569 0.973865 3.378712 2.823896 10 H 2.162921 3.369093 2.892713 0.973758 2.784144 11 H 3.878437 3.198412 5.317117 3.661222 4.216754 12 H 3.940075 3.205235 5.396513 4.389139 3.823742 13 H 2.684486 2.638979 4.279117 2.859924 2.565762 6 7 8 9 10 6 O 0.000000 7 C 2.402886 0.000000 8 C 1.196209 1.515516 0.000000 9 H 4.859899 5.039518 4.181794 0.000000 10 H 5.176086 4.020898 4.103617 3.768460 0.000000 11 H 2.734430 1.094135 2.125073 5.835886 4.284273 12 H 2.685969 1.094508 2.122244 5.643746 4.992183 13 H 3.300953 1.088513 2.204320 4.723328 3.304866 11 12 13 11 H 0.000000 12 H 1.763201 0.000000 13 H 1.788070 1.776015 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.984750 0.052743 -0.095607 2 8 0 -0.423560 -0.754554 -0.064557 3 8 0 2.032451 -1.160894 -0.010863 4 8 0 1.031565 0.632469 1.402182 5 8 0 1.170491 1.017239 -1.198951 6 8 0 -2.610890 -1.089974 0.041851 7 6 0 -1.952963 1.218935 -0.057796 8 6 0 -1.732264 -0.279318 -0.000191 9 1 0 2.134434 -1.616045 -0.865760 10 1 0 1.748465 1.282303 1.511611 11 1 0 -2.478519 1.517651 0.854176 12 1 0 -2.619738 1.425086 -0.900920 13 1 0 -1.044981 1.807864 -0.174386 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1134660 1.2317703 1.1131060 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.8403682189 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.779811849 A.U. after 12 cycles Convg = 0.7949D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003690422 RMS 0.001043694 Step number 5 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 1.45D-01 DXMaxT set to 6.29D-01 Eigenvalues --- 0.01319 0.02687 0.03589 0.04856 0.05419 Eigenvalues --- 0.05506 0.07289 0.08169 0.13996 0.14188 Eigenvalues --- 0.14549 0.16000 0.16001 0.16012 0.16315 Eigenvalues --- 0.18123 0.21407 0.21664 0.22750 0.25289 Eigenvalues --- 0.26372 0.34656 0.34663 0.34870 0.38365 Eigenvalues --- 0.44479 0.76910 0.80965 0.88720 0.95523 Eigenvalues --- 0.96040 0.99842 1.027991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.714 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.98102 0.01898 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03506512 RMS(Int)= 0.00095231 Iteration 2 RMS(Cart)= 0.00122126 RMS(Int)= 0.00029980 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00029980 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06813 -0.00001 -0.00049 0.01341 0.01292 3.08105 R2 3.03404 0.00095 -0.00051 0.01464 0.01413 3.04817 R3 3.03632 0.00123 -0.00052 0.01520 0.01469 3.05100 R4 2.79150 -0.00108 0.00007 -0.00210 -0.00204 2.78946 R5 2.63391 0.00369 -0.00056 0.01882 0.01827 2.65218 R6 1.84034 -0.00164 -0.00014 0.00220 0.00206 1.84240 R7 1.84014 -0.00162 -0.00014 0.00231 0.00217 1.84230 R8 2.26051 0.00130 0.00003 0.00005 0.00008 2.26059 R9 2.86391 -0.00167 -0.00009 -0.00145 -0.00154 2.86237 R10 2.06762 0.00029 0.00001 0.00064 0.00065 2.06827 R11 2.06832 -0.00034 -0.00001 -0.00077 -0.00078 2.06754 R12 2.05699 0.00013 0.00000 0.00022 0.00022 2.05722 A1 1.76110 0.00014 0.00006 -0.00180 -0.00174 1.75936 A2 1.75875 0.00050 0.00012 -0.00088 -0.00076 1.75799 A3 2.03533 0.00018 -0.00005 0.00301 0.00296 2.03828 A4 1.77677 0.00052 -0.00002 0.00159 0.00157 1.77834 A5 2.03859 -0.00062 -0.00007 -0.00097 -0.00104 2.03755 A6 2.04544 -0.00049 -0.00001 -0.00113 -0.00115 2.04430 A7 2.27286 -0.00195 0.00036 -0.01659 -0.01624 2.25662 A8 1.95550 -0.00027 0.00041 -0.01231 -0.01190 1.94360 A9 1.94657 -0.00011 0.00041 -0.01133 -0.01092 1.93565 A10 1.88407 0.00094 0.00014 0.00350 0.00363 1.88770 A11 1.87990 -0.00093 -0.00002 -0.00651 -0.00653 1.87337 A12 2.00146 -0.00027 -0.00006 -0.00034 -0.00041 2.00105 A13 1.87342 0.00009 0.00006 -0.00038 -0.00032 1.87310 A14 1.92009 -0.00022 -0.00009 0.00212 0.00203 1.92212 A15 1.90049 0.00039 -0.00001 0.00142 0.00140 1.90189 A16 2.04904 -0.00035 0.00014 -0.00247 -0.00351 2.04552 A17 2.06242 0.00083 0.00001 0.00288 0.00170 2.06412 A18 2.17043 -0.00037 -0.00012 0.00385 0.00254 2.17297 D1 3.03978 0.00103 -0.00034 0.02042 0.02009 3.05987 D2 1.21770 0.00032 -0.00036 0.01942 0.01906 1.23676 D3 -1.01633 0.00045 -0.00041 0.01966 0.01925 -0.99707 D4 1.35403 0.00041 -0.00038 0.02026 0.01988 1.37391 D5 -3.12151 0.00110 -0.00025 0.01926 0.01901 -3.10250 D6 -0.87091 0.00047 -0.00033 0.01842 0.01809 -0.85281 D7 -2.96548 0.00039 -0.00016 0.00934 0.00918 -2.95630 D8 1.50820 -0.00001 -0.00025 0.01107 0.01082 1.51902 D9 -0.73806 0.00071 -0.00013 0.01180 0.01167 -0.72640 D10 -3.11190 0.00184 0.00034 0.06945 0.06966 -3.04224 D11 0.08200 -0.00035 -0.00092 -0.01633 -0.01712 0.06488 D12 -2.11906 0.00136 0.00027 0.07000 0.07029 -2.04876 D13 1.07879 -0.00100 -0.00108 -0.02205 -0.02317 1.05562 D14 2.14629 0.00124 0.00015 0.07199 0.07217 2.21846 D15 -0.93906 -0.00111 -0.00121 -0.02006 -0.02129 -0.96035 D16 0.02780 0.00160 0.00021 0.07517 0.07541 0.10321 D17 -3.05754 -0.00076 -0.00114 -0.01688 -0.01806 -3.07560 Item Value Threshold Converged? Maximum Force 0.003690 0.002500 NO RMS Force 0.001044 0.001667 YES Maximum Displacement 0.127763 0.010000 NO RMS Displacement 0.035223 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.630422 0.000000 3 O 1.613023 2.499215 0.000000 4 O 1.614522 2.498944 2.506345 0.000000 5 O 1.476121 2.646950 2.631285 2.638017 0.000000 6 O 3.780633 2.221621 4.663186 4.233837 4.517552 7 C 3.155286 2.505491 4.647747 3.377168 3.312838 8 C 2.743420 1.403473 3.883557 3.243012 3.391648 9 H 2.167481 2.826720 0.974954 3.388360 2.813666 10 H 2.163417 3.376009 2.904809 0.974904 2.777098 11 H 3.832689 3.185061 5.286829 3.604699 4.162332 12 H 3.970031 3.233154 5.433897 4.412687 3.857555 13 H 2.678980 2.647387 4.281907 2.900418 2.521734 6 7 8 9 10 6 O 0.000000 7 C 2.403763 0.000000 8 C 1.196254 1.514702 0.000000 9 H 4.897731 5.038218 4.197576 0.000000 10 H 5.154832 4.011836 4.108438 3.771741 0.000000 11 H 2.731514 1.094479 2.127310 5.807844 4.213231 12 H 2.687779 1.094095 2.116363 5.678010 5.006929 13 H 3.301615 1.088632 2.203405 4.702538 3.329766 11 12 13 11 H 0.000000 12 H 1.762940 0.000000 13 H 1.789716 1.776664 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.984781 0.055596 -0.092742 2 8 0 -0.422412 -0.767853 -0.089150 3 8 0 2.045565 -1.158257 -0.036680 4 8 0 1.019339 0.598091 1.427516 5 8 0 1.170375 1.050852 -1.166965 6 8 0 -2.616078 -1.086280 0.059299 7 6 0 -1.947783 1.219588 -0.060838 8 6 0 -1.737440 -0.280254 -0.037343 9 1 0 2.159731 -1.570827 -0.912629 10 1 0 1.728135 1.256932 1.545730 11 1 0 -2.424355 1.511942 0.880062 12 1 0 -2.655996 1.436897 -0.865981 13 1 0 -1.042205 1.802676 -0.219128 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1020836 1.2286729 1.1102707 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 511.8167698115 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.779982137 A.U. after 12 cycles Convg = 0.9405D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004302306 RMS 0.001292419 Step number 6 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.64D-01 RLast= 1.63D-01 DXMaxT set to 6.29D-01 Eigenvalues --- 0.01073 0.03262 0.04234 0.04521 0.05406 Eigenvalues --- 0.05506 0.07346 0.08193 0.13936 0.14187 Eigenvalues --- 0.15443 0.16000 0.16004 0.16082 0.16536 Eigenvalues --- 0.18020 0.21291 0.21677 0.23027 0.25351 Eigenvalues --- 0.26012 0.34651 0.34686 0.34854 0.38042 Eigenvalues --- 0.50661 0.76908 0.79688 0.88646 0.95527 Eigenvalues --- 0.97093 0.99864 1.026741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.741 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.65314 0.34686 Cosine: 0.741 > 0.500 Length: 1.351 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02075163 RMS(Int)= 0.00019632 Iteration 2 RMS(Cart)= 0.00025388 RMS(Int)= 0.00005563 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005563 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08105 -0.00430 -0.00448 0.00073 -0.00375 3.07730 R2 3.04817 -0.00383 -0.00490 0.00184 -0.00307 3.04511 R3 3.05100 -0.00382 -0.00509 0.00204 -0.00306 3.04795 R4 2.78946 0.00052 0.00071 -0.00045 0.00026 2.78972 R5 2.65218 -0.00082 -0.00634 0.00593 -0.00041 2.65177 R6 1.84240 -0.00237 -0.00071 -0.00167 -0.00238 1.84001 R7 1.84230 -0.00238 -0.00075 -0.00163 -0.00238 1.83992 R8 2.26059 -0.00026 -0.00003 0.00060 0.00057 2.26116 R9 2.86237 -0.00171 0.00053 -0.00423 -0.00370 2.85867 R10 2.06827 -0.00011 -0.00023 0.00020 -0.00002 2.06824 R11 2.06754 0.00016 0.00027 -0.00022 0.00005 2.06759 R12 2.05722 0.00002 -0.00008 0.00032 0.00024 2.05745 A1 1.75936 0.00018 0.00060 0.00031 0.00091 1.76027 A2 1.75799 0.00030 0.00026 0.00150 0.00176 1.75975 A3 2.03828 0.00041 -0.00103 0.00253 0.00150 2.03979 A4 1.77834 0.00012 -0.00054 0.00126 0.00071 1.77905 A5 2.03755 -0.00055 0.00036 -0.00300 -0.00264 2.03492 A6 2.04430 -0.00033 0.00040 -0.00196 -0.00157 2.04273 A7 2.25662 -0.00076 0.00563 -0.00819 -0.00255 2.25406 A8 1.94360 0.00032 0.00413 -0.00209 0.00203 1.94564 A9 1.93565 0.00040 0.00379 -0.00140 0.00239 1.93804 A10 1.88770 -0.00061 -0.00126 0.00007 -0.00119 1.88652 A11 1.87337 0.00082 0.00226 -0.00005 0.00221 1.87558 A12 2.00105 -0.00033 0.00014 -0.00181 -0.00166 1.99938 A13 1.87310 0.00008 0.00011 0.00096 0.00107 1.87417 A14 1.92212 0.00031 -0.00070 0.00104 0.00033 1.92246 A15 1.90189 -0.00023 -0.00049 -0.00006 -0.00054 1.90134 A16 2.04552 -0.00046 0.00122 -0.00176 -0.00032 2.04520 A17 2.06412 0.00072 -0.00059 0.00246 0.00208 2.06621 A18 2.17297 -0.00020 -0.00088 -0.00053 -0.00120 2.17178 D1 3.05987 0.00070 -0.00697 0.01640 0.00943 3.06930 D2 1.23676 0.00046 -0.00661 0.01464 0.00803 1.24478 D3 -0.99707 0.00039 -0.00668 0.01438 0.00770 -0.98937 D4 1.37391 0.00058 -0.00689 0.01584 0.00894 1.38285 D5 -3.10250 0.00097 -0.00659 0.01780 0.01121 -3.09129 D6 -0.85281 0.00027 -0.00628 0.01423 0.00796 -0.84485 D7 -2.95630 0.00024 -0.00318 0.00801 0.00483 -2.95147 D8 1.51902 -0.00006 -0.00375 0.00699 0.00323 1.52226 D9 -0.72640 0.00079 -0.00405 0.01122 0.00717 -0.71923 D10 -3.04224 -0.00063 -0.02416 0.01531 -0.00882 -3.05106 D11 0.06488 0.00120 0.00594 0.02031 0.02621 0.09109 D12 -2.04876 -0.00039 -0.02438 0.02923 0.00484 -2.04392 D13 1.05562 0.00159 0.00804 0.03460 0.04265 1.09827 D14 2.21846 -0.00060 -0.02503 0.02811 0.00306 2.22152 D15 -0.96035 0.00138 0.00739 0.03348 0.04087 -0.91948 D16 0.10321 -0.00069 -0.02616 0.02939 0.00322 0.10643 D17 -3.07560 0.00129 0.00626 0.03476 0.04103 -3.03457 Item Value Threshold Converged? Maximum Force 0.004302 0.002500 NO RMS Force 0.001292 0.001667 YES Maximum Displacement 0.072072 0.010000 NO RMS Displacement 0.020742 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.628436 0.000000 3 O 1.611401 2.497373 0.000000 4 O 1.612904 2.497990 2.504553 0.000000 5 O 1.476258 2.646561 2.627863 2.635468 0.000000 6 O 3.778011 2.221466 4.662997 4.238082 4.512014 7 C 3.153431 2.505160 4.645839 3.400806 3.294770 8 C 2.739756 1.403258 3.881303 3.244522 3.386277 9 H 2.166472 2.830376 0.973693 3.385797 2.808158 10 H 2.162667 3.374020 2.905574 0.973644 2.773579 11 H 3.819148 3.182100 5.281518 3.612515 4.128421 12 H 3.977251 3.235024 5.434254 4.441576 3.857859 13 H 2.679069 2.646241 4.279465 2.943763 2.490955 6 7 8 9 10 6 O 0.000000 7 C 2.401493 0.000000 8 C 1.196556 1.512743 0.000000 9 H 4.901727 5.029799 4.199073 0.000000 10 H 5.155902 4.029558 4.106541 3.769191 0.000000 11 H 2.741975 1.094467 2.124714 5.798675 4.211413 12 H 2.674520 1.094121 2.116330 5.671476 5.033941 13 H 3.298065 1.088758 2.200622 4.685680 3.367892 11 12 13 11 H 0.000000 12 H 1.763641 0.000000 13 H 1.790018 1.776443 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.982581 0.056403 -0.090264 2 8 0 -0.422087 -0.767437 -0.090130 3 8 0 2.044940 -1.155035 -0.069705 4 8 0 1.032768 0.569916 1.437888 5 8 0 1.159830 1.072927 -1.146010 6 8 0 -2.615839 -1.085233 0.056047 7 6 0 -1.948744 1.218628 -0.063859 8 6 0 -1.735851 -0.278571 -0.025581 9 1 0 2.158472 -1.544686 -0.954782 10 1 0 1.738199 1.229404 1.562079 11 1 0 -2.407800 1.520911 0.882581 12 1 0 -2.670963 1.427348 -0.858803 13 1 0 -1.045939 1.799537 -0.245190 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1072120 1.2294742 1.1109445 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.0955784204 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.780217847 A.U. after 11 cycles Convg = 0.8083D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003121502 RMS 0.000868839 Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 8.16D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00418 0.03016 0.04330 0.05076 0.05457 Eigenvalues --- 0.05507 0.07354 0.08172 0.14104 0.14196 Eigenvalues --- 0.14906 0.15996 0.16007 0.16023 0.16921 Eigenvalues --- 0.17841 0.21308 0.21719 0.23474 0.25560 Eigenvalues --- 0.26000 0.34653 0.34714 0.34841 0.37660 Eigenvalues --- 0.46159 0.76882 0.77583 0.86613 0.95524 Eigenvalues --- 0.96615 0.99853 1.027981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.37353 -0.97973 -0.16132 -0.25508 0.00482 DIIS coeff's: 0.00085 0.01693 Cosine: 0.791 > 0.560 Length: 1.348 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.12120563 RMS(Int)= 0.00766941 Iteration 2 RMS(Cart)= 0.00855316 RMS(Int)= 0.00015680 Iteration 3 RMS(Cart)= 0.00005507 RMS(Int)= 0.00015135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07730 -0.00312 0.00054 -0.00247 -0.00193 3.07537 R2 3.04511 -0.00280 0.00228 -0.00039 0.00188 3.04699 R3 3.04795 -0.00294 0.00262 -0.00068 0.00194 3.04988 R4 2.78972 0.00067 -0.00248 0.00237 -0.00011 2.78962 R5 2.65177 -0.00041 0.00867 0.00835 0.01702 2.66879 R6 1.84001 -0.00128 -0.00384 -0.00173 -0.00557 1.83444 R7 1.83992 -0.00129 -0.00380 -0.00170 -0.00550 1.83442 R8 2.26116 -0.00054 0.00137 -0.00071 0.00066 2.26182 R9 2.85867 -0.00072 -0.00672 -0.00490 -0.01163 2.84705 R10 2.06824 0.00009 -0.00005 0.00101 0.00096 2.06920 R11 2.06759 -0.00004 -0.00026 -0.00064 -0.00090 2.06669 R12 2.05745 0.00005 0.00046 0.00088 0.00134 2.05879 A1 1.76027 0.00013 0.00256 -0.00079 0.00208 1.76235 A2 1.75975 -0.00006 0.00351 -0.00301 0.00079 1.76055 A3 2.03979 0.00031 0.00208 0.00669 0.00869 2.04848 A4 1.77905 0.00018 0.00412 0.00121 0.00568 1.78473 A5 2.03492 -0.00038 -0.00589 -0.00382 -0.00975 2.02517 A6 2.04273 -0.00013 -0.00503 -0.00069 -0.00577 2.03696 A7 2.25406 -0.00013 -0.01312 -0.00699 -0.02011 2.23395 A8 1.94564 0.00017 -0.00455 -0.00018 -0.00473 1.94091 A9 1.93804 0.00015 -0.00348 -0.00064 -0.00411 1.93393 A10 1.88652 0.00010 -0.00137 0.00237 0.00101 1.88753 A11 1.87558 0.00009 0.00144 -0.00083 0.00062 1.87620 A12 1.99938 -0.00025 -0.00206 -0.00408 -0.00614 1.99324 A13 1.87417 -0.00002 0.00109 0.00036 0.00148 1.87565 A14 1.92246 0.00001 0.00161 0.00068 0.00229 1.92475 A15 1.90134 0.00007 -0.00057 0.00170 0.00112 1.90246 A16 2.04520 -0.00049 -0.00481 -0.00325 -0.00843 2.03677 A17 2.06621 0.00032 0.00707 0.00055 0.00725 2.07346 A18 2.17178 0.00018 -0.00148 0.00270 0.00085 2.17263 D1 3.06930 0.00058 0.02685 0.03382 0.06042 3.12972 D2 1.24478 0.00037 0.01998 0.03350 0.05374 1.29853 D3 -0.98937 0.00039 0.02249 0.03251 0.05499 -0.93438 D4 1.38285 0.00068 0.02192 0.04265 0.06480 1.44764 D5 -3.09129 0.00069 0.02825 0.03957 0.06761 -3.02367 D6 -0.84485 0.00042 0.02111 0.03708 0.05818 -0.78667 D7 -2.95147 0.00028 0.01424 0.01919 0.03319 -2.91828 D8 1.52226 0.00012 0.00863 0.02052 0.02936 1.55162 D9 -0.71923 0.00055 0.01632 0.02500 0.04134 -0.67789 D10 -3.05106 0.00038 0.01049 0.04804 0.05858 -2.99247 D11 0.09109 0.00055 0.04029 0.04418 0.08442 0.17551 D12 -2.04392 0.00037 0.03114 0.09858 0.12969 -1.91423 D13 1.09827 0.00055 0.06328 0.09442 0.15770 1.25597 D14 2.22152 0.00029 0.02974 0.09739 0.12713 2.34865 D15 -0.91948 0.00047 0.06188 0.09323 0.15514 -0.76434 D16 0.10643 0.00030 0.03076 0.09845 0.12920 0.23563 D17 -3.03457 0.00048 0.06290 0.09429 0.15721 -2.87736 Item Value Threshold Converged? Maximum Force 0.003122 0.002500 NO RMS Force 0.000869 0.001667 YES Maximum Displacement 0.478718 0.010000 NO RMS Displacement 0.121763 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.627415 0.000000 3 O 1.612396 2.499494 0.000000 4 O 1.613930 2.498808 2.511886 0.000000 5 O 1.476201 2.652640 2.620753 2.631652 0.000000 6 O 3.770143 2.223954 4.675426 4.219908 4.507450 7 C 3.148424 2.512845 4.643966 3.503013 3.215276 8 C 2.733624 1.412263 3.889547 3.263255 3.362513 9 H 2.162061 2.860859 0.970746 3.385222 2.775345 10 H 2.158722 3.367421 2.923377 0.970732 2.752157 11 H 3.694254 3.142012 5.201739 3.562238 3.907347 12 H 4.056703 3.280309 5.491112 4.579460 3.929545 13 H 2.708501 2.657720 4.285626 3.198341 2.362713 6 7 8 9 10 6 O 0.000000 7 C 2.396712 0.000000 8 C 1.196904 1.506592 0.000000 9 H 4.957379 4.993810 4.222579 0.000000 10 H 5.122723 4.095294 4.103025 3.762295 0.000000 11 H 2.792355 1.094973 2.120472 5.703279 4.100651 12 H 2.625099 1.093643 2.111094 5.706737 5.156675 13 H 3.282550 1.089465 2.191496 4.598541 3.592585 11 12 13 11 H 0.000000 12 H 1.764625 0.000000 13 H 1.792444 1.777338 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.976209 0.063541 -0.075672 2 8 0 -0.419001 -0.772278 -0.132910 3 8 0 2.053244 -1.125627 -0.235973 4 8 0 1.066561 0.397473 1.500746 5 8 0 1.124279 1.201345 -1.004460 6 8 0 -2.612655 -1.083544 0.059362 7 6 0 -1.953374 1.216847 -0.073969 8 6 0 -1.736192 -0.273362 -0.030069 9 1 0 2.182124 -1.359186 -1.169347 10 1 0 1.747686 1.067385 1.672813 11 1 0 -2.255631 1.547025 0.925325 12 1 0 -2.791617 1.407215 -0.750107 13 1 0 -1.087735 1.784584 -0.413496 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1104993 1.2296828 1.1107831 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.0758061835 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.780696689 A.U. after 14 cycles Convg = 0.2333D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003767548 RMS 0.001318264 Step number 8 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 4.01D-01 DXMaxT set to 8.90D-01 Eigenvalues --- 0.00188 0.03368 0.04117 0.04524 0.05494 Eigenvalues --- 0.05520 0.07639 0.08166 0.14162 0.14228 Eigenvalues --- 0.15017 0.16000 0.16011 0.16069 0.16698 Eigenvalues --- 0.17787 0.21370 0.21752 0.24299 0.25679 Eigenvalues --- 0.29679 0.34657 0.34693 0.34840 0.38685 Eigenvalues --- 0.50386 0.76911 0.83291 0.86694 0.95536 Eigenvalues --- 0.99190 0.99856 1.056671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.54212 -1.21951 0.67739 Cosine: 0.873 > 0.840 Length: 1.123 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.10562765 RMS(Int)= 0.00754074 Iteration 2 RMS(Cart)= 0.00809345 RMS(Int)= 0.00006753 Iteration 3 RMS(Cart)= 0.00004735 RMS(Int)= 0.00005612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07537 -0.00269 0.00149 -0.00694 -0.00544 3.06993 R2 3.04699 -0.00343 0.00310 -0.00569 -0.00259 3.04439 R3 3.04988 -0.00377 0.00312 -0.00590 -0.00277 3.04711 R4 2.78962 0.00220 -0.00023 0.00170 0.00146 2.79108 R5 2.66879 -0.00277 0.00950 0.00184 0.01134 2.68013 R6 1.83444 0.00144 -0.00141 -0.00228 -0.00368 1.83076 R7 1.83442 0.00152 -0.00137 -0.00212 -0.00349 1.83093 R8 2.26182 -0.00165 -0.00003 -0.00006 -0.00009 2.26173 R9 2.84705 0.00163 -0.00380 -0.00311 -0.00690 2.84014 R10 2.06920 0.00038 0.00053 0.00125 0.00178 2.07098 R11 2.06669 -0.00015 -0.00052 -0.00061 -0.00113 2.06555 R12 2.05879 0.00004 0.00056 0.00089 0.00146 2.06025 A1 1.76235 -0.00021 0.00051 0.00031 0.00083 1.76318 A2 1.76055 -0.00045 -0.00076 0.00136 0.00059 1.76114 A3 2.04848 0.00027 0.00369 0.00492 0.00862 2.05709 A4 1.78473 -0.00017 0.00260 0.00202 0.00462 1.78935 A5 2.02517 -0.00003 -0.00350 -0.00638 -0.00988 2.01529 A6 2.03696 0.00044 -0.00207 -0.00150 -0.00357 2.03338 A7 2.23395 0.00326 -0.00917 0.00543 -0.00375 2.23020 A8 1.94091 0.00022 -0.00394 0.00137 -0.00257 1.93834 A9 1.93393 0.00017 -0.00385 0.00219 -0.00166 1.93227 A10 1.88753 0.00090 0.00135 0.00175 0.00307 1.89060 A11 1.87620 -0.00042 -0.00116 0.00323 0.00207 1.87827 A12 1.99324 -0.00090 -0.00220 -0.01085 -0.01307 1.98017 A13 1.87565 -0.00015 0.00008 0.00139 0.00146 1.87711 A14 1.92475 -0.00062 0.00101 -0.00796 -0.00699 1.91776 A15 1.90246 0.00123 0.00098 0.01329 0.01428 1.91674 A16 2.03677 0.00026 -0.00435 -0.00136 -0.00550 2.03127 A17 2.07346 -0.00162 0.00252 -0.00251 0.00022 2.07368 A18 2.17263 0.00139 0.00127 0.00410 0.00558 2.17821 D1 3.12972 -0.00034 0.02636 0.02071 0.04707 -3.10640 D2 1.29853 0.00000 0.02370 0.01817 0.04187 1.34039 D3 -0.93438 -0.00037 0.02459 0.01583 0.04042 -0.89396 D4 1.44764 0.00075 0.02907 0.03782 0.06688 1.51452 D5 -3.02367 0.00017 0.02906 0.03985 0.06891 -2.95476 D6 -0.78667 0.00058 0.02615 0.03530 0.06145 -0.72522 D7 -2.91828 -0.00000 0.01472 0.01762 0.03234 -2.88593 D8 1.55162 0.00039 0.01373 0.01641 0.03014 1.58176 D9 -0.67789 0.00027 0.01755 0.02409 0.04164 -0.63625 D10 -2.99247 0.00050 0.03773 0.02420 0.06188 -2.93060 D11 0.17551 -0.00072 0.02801 0.01498 0.04305 0.21856 D12 -1.91423 0.00134 0.06703 0.10493 0.17196 -1.74226 D13 1.25597 0.00004 0.05660 0.09504 0.15161 1.40758 D14 2.34865 0.00128 0.06684 0.10075 0.16761 2.51625 D15 -0.76434 -0.00002 0.05642 0.09086 0.14725 -0.61709 D16 0.23563 0.00059 0.06786 0.08852 0.15642 0.39204 D17 -2.87736 -0.00071 0.05743 0.07863 0.13606 -2.74130 Item Value Threshold Converged? Maximum Force 0.003768 0.002500 NO RMS Force 0.001318 0.001667 YES Maximum Displacement 0.405559 0.010000 NO RMS Displacement 0.106289 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.624535 0.000000 3 O 1.611024 2.497065 0.000000 4 O 1.612461 2.496065 2.514337 0.000000 5 O 1.476975 2.657687 2.612121 2.628137 0.000000 6 O 3.763729 2.225427 4.677040 4.201072 4.513303 7 C 3.150846 2.514944 4.638601 3.575766 3.181538 8 C 2.733804 1.418263 3.892052 3.283966 3.356183 9 H 2.157680 2.889569 0.968796 3.379679 2.742471 10 H 2.154946 3.358887 2.938755 0.968887 2.734155 11 H 3.550180 3.077953 5.084454 3.472293 3.699850 12 H 4.134286 3.326490 5.553977 4.664541 4.029975 13 H 2.768422 2.667219 4.302609 3.416739 2.342930 6 7 8 9 10 6 O 0.000000 7 C 2.396790 0.000000 8 C 1.196855 1.502940 0.000000 9 H 5.004134 4.970269 4.243512 0.000000 10 H 5.091659 4.141453 4.105792 3.752495 0.000000 11 H 2.849507 1.095916 2.120257 5.577657 3.957712 12 H 2.591462 1.093042 2.109017 5.777003 5.228865 13 H 3.262039 1.090235 2.179871 4.542923 3.800272 11 12 13 11 H 0.000000 12 H 1.765846 0.000000 13 H 1.789474 1.786481 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.972435 0.066651 -0.063722 2 8 0 -0.418522 -0.765901 -0.169590 3 8 0 2.050064 -1.096438 -0.348919 4 8 0 1.087715 0.266394 1.532162 5 8 0 1.114677 1.281230 -0.891984 6 8 0 -2.608851 -1.084076 0.062251 7 6 0 -1.960085 1.219031 -0.077030 8 6 0 -1.740822 -0.267556 -0.048568 9 1 0 2.205020 -1.201976 -1.299401 10 1 0 1.748191 0.942231 1.746072 11 1 0 -2.078462 1.569645 0.954517 12 1 0 -2.902701 1.404470 -0.598404 13 1 0 -1.153785 1.767340 -0.564728 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1126150 1.2292067 1.1102619 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.1295572734 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.781153837 A.U. after 13 cycles Convg = 0.3329D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004691184 RMS 0.001588737 Step number 9 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 4.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.03372 0.04203 0.04735 0.05434 Eigenvalues --- 0.05524 0.07788 0.08177 0.14153 0.14372 Eigenvalues --- 0.15039 0.16004 0.16012 0.16145 0.16402 Eigenvalues --- 0.17754 0.21577 0.21782 0.24248 0.26069 Eigenvalues --- 0.29683 0.34662 0.34672 0.34850 0.39412 Eigenvalues --- 0.45459 0.76913 0.84867 0.88703 0.95814 Eigenvalues --- 0.97371 0.99875 1.033401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.74206 -2.15791 0.81939 -0.40354 Cosine: 0.979 > 0.710 Length: 1.244 GDIIS step was calculated using 4 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.16174220 RMS(Int)= 0.06892443 Iteration 2 RMS(Cart)= 0.09345068 RMS(Int)= 0.00803952 Iteration 3 RMS(Cart)= 0.00826853 RMS(Int)= 0.00017291 Iteration 4 RMS(Cart)= 0.00003975 RMS(Int)= 0.00016939 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016939 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06993 -0.00187 -0.00848 -0.00758 -0.01607 3.05386 R2 3.04439 -0.00234 -0.00544 -0.00388 -0.00932 3.03507 R3 3.04711 -0.00282 -0.00572 -0.00448 -0.01020 3.03691 R4 2.79108 0.00204 0.00224 0.00160 0.00385 2.79493 R5 2.68013 -0.00469 0.01042 0.00523 0.01564 2.69577 R6 1.83076 0.00314 -0.00421 -0.00011 -0.00432 1.82643 R7 1.83093 0.00324 -0.00395 0.00020 -0.00376 1.82717 R8 2.26173 -0.00215 -0.00017 -0.00207 -0.00224 2.25949 R9 2.84014 0.00257 -0.00723 -0.00217 -0.00940 2.83074 R10 2.07098 0.00033 0.00224 0.00252 0.00476 2.07575 R11 2.06555 -0.00032 -0.00132 -0.00301 -0.00433 2.06122 R12 2.06025 -0.00006 0.00173 0.00092 0.00265 2.06290 A1 1.76318 -0.00010 0.00079 0.00286 0.00365 1.76683 A2 1.76114 -0.00062 0.00118 -0.00202 -0.00086 1.76028 A3 2.05709 -0.00046 0.00999 0.00084 0.01084 2.06793 A4 1.78935 -0.00056 0.00497 0.00338 0.00833 1.79768 A5 2.01529 0.00075 -0.01184 -0.00286 -0.01470 2.00059 A6 2.03338 0.00074 -0.00371 -0.00136 -0.00509 2.02829 A7 2.23020 0.00312 0.00067 -0.00156 -0.00089 2.22931 A8 1.93834 0.00008 -0.00141 -0.00376 -0.00517 1.93317 A9 1.93227 0.00004 -0.00018 -0.00241 -0.00259 1.92968 A10 1.89060 0.00058 0.00371 0.00227 0.00561 1.89621 A11 1.87827 -0.00028 0.00353 0.00429 0.00783 1.88610 A12 1.98017 -0.00039 -0.01739 -0.01185 -0.02946 1.95070 A13 1.87711 0.00014 0.00196 0.00829 0.01013 1.88724 A14 1.91776 -0.00116 -0.01081 -0.02424 -0.03566 1.88210 A15 1.91674 0.00115 0.02014 0.02265 0.04292 1.95966 A16 2.03127 0.00149 -0.00517 0.00388 -0.00162 2.02965 A17 2.07368 -0.00373 -0.00149 -0.01910 -0.02093 2.05276 A18 2.17821 0.00224 0.00740 0.01527 0.02232 2.20053 D1 -3.10640 -0.00101 0.05051 0.03779 0.08831 -3.01809 D2 1.34039 -0.00024 0.04481 0.03404 0.07885 1.41925 D3 -0.89396 -0.00040 0.04216 0.03692 0.07907 -0.81489 D4 1.51452 0.00063 0.07756 0.07773 0.15527 1.66980 D5 -2.95476 -0.00020 0.08029 0.07725 0.15755 -2.79721 D6 -0.72522 0.00081 0.07165 0.07627 0.14794 -0.57728 D7 -2.88593 0.00015 0.03704 0.03856 0.07561 -2.81032 D8 1.58176 0.00057 0.03463 0.03524 0.06987 1.65163 D9 -0.63625 -0.00044 0.04848 0.03715 0.08562 -0.55063 D10 -2.93060 -0.00051 0.06649 0.03316 0.09940 -2.83120 D11 0.21856 -0.00091 0.04201 0.02715 0.06940 0.28796 D12 -1.74226 0.00123 0.20611 0.21639 0.42238 -1.31988 D13 1.40758 0.00080 0.17960 0.20990 0.38924 1.79682 D14 2.51625 0.00091 0.20008 0.20326 0.40331 2.91956 D15 -0.61709 0.00049 0.17357 0.19677 0.37016 -0.24693 D16 0.39204 -0.00010 0.18319 0.17918 0.36274 0.75478 D17 -2.74130 -0.00053 0.15668 0.17269 0.32959 -2.41170 Item Value Threshold Converged? Maximum Force 0.004691 0.002500 NO RMS Force 0.001589 0.001667 YES Maximum Displacement 0.758756 0.010000 NO RMS Displacement 0.231434 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.616033 0.000000 3 O 1.606092 2.490425 0.000000 4 O 1.607064 2.484458 2.514634 0.000000 5 O 1.479011 2.660602 2.597425 2.621045 0.000000 6 O 3.750384 2.230603 4.682030 4.168747 4.509381 7 C 3.132562 2.501980 4.595571 3.681846 3.097982 8 C 2.732774 1.426541 3.890060 3.319612 3.339856 9 H 2.148075 2.955635 0.966508 3.357068 2.677174 10 H 2.146879 3.335127 2.970521 0.966899 2.700488 11 H 3.156514 2.886115 4.732949 3.245544 3.136515 12 H 4.205207 3.386379 5.622195 4.704069 4.131553 13 H 2.957845 2.707914 4.365798 3.850770 2.470650 6 7 8 9 10 6 O 0.000000 7 C 2.404820 0.000000 8 C 1.195668 1.497965 0.000000 9 H 5.105182 4.904033 4.289429 0.000000 10 H 5.028753 4.191764 4.102981 3.722370 0.000000 11 H 2.997858 1.098437 2.121921 5.184154 3.608777 12 H 2.553298 1.090752 2.108796 5.895791 5.218913 13 H 3.196548 1.091638 2.156008 4.487993 4.232554 11 12 13 11 H 0.000000 12 H 1.772565 0.000000 13 H 1.769974 1.812263 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.962036 0.065474 -0.042080 2 8 0 -0.421716 -0.746727 -0.234747 3 8 0 2.033657 -1.016953 -0.551505 4 8 0 1.124949 0.011141 1.555782 5 8 0 1.089448 1.400030 -0.666740 6 8 0 -2.608588 -1.077631 0.054540 7 6 0 -1.945623 1.230690 -0.069112 8 6 0 -1.751667 -0.254629 -0.079538 9 1 0 2.255913 -0.868182 -1.480271 10 1 0 1.738093 0.694926 1.858081 11 1 0 -1.616685 1.620978 0.903533 12 1 0 -3.012358 1.433254 -0.172962 13 1 0 -1.353761 1.721677 -0.843905 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1208611 1.2354381 1.1153302 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.1226238752 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.781798625 A.U. after 15 cycles Convg = 0.2793D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007171333 RMS 0.002001068 Step number 10 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.17D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00138 0.03182 0.04260 0.05044 0.05394 Eigenvalues --- 0.05557 0.07782 0.08180 0.14094 0.14308 Eigenvalues --- 0.15155 0.16003 0.16031 0.16289 0.16537 Eigenvalues --- 0.17749 0.21523 0.21882 0.23856 0.25687 Eigenvalues --- 0.28113 0.34662 0.34724 0.34862 0.38716 Eigenvalues --- 0.45156 0.76913 0.82104 0.88859 0.95783 Eigenvalues --- 0.96872 0.99875 1.029131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.970 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.72943 0.27057 Cosine: 0.970 > 0.500 Length: 1.031 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.06498955 RMS(Int)= 0.00207747 Iteration 2 RMS(Cart)= 0.00235078 RMS(Int)= 0.00002552 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00002535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002535 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05386 0.00112 0.00435 -0.00555 -0.00120 3.05265 R2 3.03507 0.00154 0.00252 -0.00507 -0.00255 3.03253 R3 3.03691 0.00128 0.00276 -0.00541 -0.00265 3.03426 R4 2.79493 0.00046 -0.00104 0.00108 0.00004 2.79496 R5 2.69577 -0.00717 -0.00423 -0.01008 -0.01432 2.68146 R6 1.82643 0.00500 0.00117 0.00299 0.00416 1.83060 R7 1.82717 0.00502 0.00102 0.00306 0.00407 1.83125 R8 2.25949 -0.00209 0.00061 -0.00188 -0.00127 2.25821 R9 2.83074 0.00346 0.00254 0.00580 0.00834 2.83908 R10 2.07575 -0.00077 -0.00129 -0.00066 -0.00195 2.07379 R11 2.06122 -0.00014 0.00117 -0.00092 0.00025 2.06147 R12 2.06290 -0.00029 -0.00072 -0.00039 -0.00110 2.06179 A1 1.76683 -0.00047 -0.00099 -0.00093 -0.00192 1.76492 A2 1.76028 -0.00034 0.00023 -0.00111 -0.00088 1.75940 A3 2.06793 -0.00161 -0.00293 -0.00605 -0.00898 2.05895 A4 1.79768 -0.00068 -0.00225 0.00013 -0.00214 1.79554 A5 2.00059 0.00219 0.00398 0.00594 0.00991 2.01050 A6 2.02829 0.00064 0.00138 0.00171 0.00306 2.03136 A7 2.22931 0.00156 0.00024 0.01122 0.01146 2.24077 A8 1.93317 -0.00025 0.00140 0.00146 0.00286 1.93603 A9 1.92968 0.00006 0.00070 0.00335 0.00405 1.93373 A10 1.89621 0.00089 -0.00152 0.00920 0.00775 1.90396 A11 1.88610 0.00004 -0.00212 0.00013 -0.00200 1.88411 A12 1.95070 0.00126 0.00797 -0.00191 0.00610 1.95680 A13 1.88724 0.00061 -0.00274 0.00744 0.00472 1.89196 A14 1.88210 -0.00142 0.00965 -0.01374 -0.00399 1.87812 A15 1.95966 -0.00131 -0.01161 -0.00036 -0.01199 1.94767 A16 2.02965 0.00243 0.00044 0.00679 0.00724 2.03689 A17 2.05276 -0.00398 0.00566 -0.01308 -0.00740 2.04535 A18 2.20053 0.00158 -0.00604 0.00641 0.00037 2.20091 D1 -3.01809 -0.00158 -0.02389 -0.00951 -0.03341 -3.05150 D2 1.41925 -0.00065 -0.02134 -0.00912 -0.03045 1.38880 D3 -0.81489 -0.00013 -0.02139 -0.00641 -0.02781 -0.84270 D4 1.66980 0.00004 -0.04201 0.01424 -0.02778 1.64202 D5 -2.79721 -0.00063 -0.04263 0.01283 -0.02981 -2.82702 D6 -0.57728 0.00107 -0.04003 0.01888 -0.02113 -0.59841 D7 -2.81032 0.00013 -0.02046 0.00507 -0.01538 -2.82571 D8 1.65163 0.00090 -0.01890 0.00634 -0.01256 1.63907 D9 -0.55063 -0.00181 -0.02317 -0.00251 -0.02568 -0.57631 D10 -2.83120 -0.00250 -0.02690 -0.03028 -0.05714 -2.88834 D11 0.28796 -0.00086 -0.01878 -0.02462 -0.04344 0.24452 D12 -1.31988 -0.00022 -0.11429 0.04678 -0.06748 -1.38736 D13 1.79682 0.00161 -0.10532 0.05303 -0.05225 1.74457 D14 2.91956 -0.00144 -0.10912 0.03293 -0.07619 2.84337 D15 -0.24693 0.00039 -0.10016 0.03917 -0.06095 -0.30788 D16 0.75478 -0.00064 -0.09815 0.03456 -0.06365 0.69113 D17 -2.41170 0.00118 -0.08918 0.04080 -0.04842 -2.46012 Item Value Threshold Converged? Maximum Force 0.007171 0.002500 NO RMS Force 0.002001 0.001667 NO Maximum Displacement 0.191404 0.010000 NO RMS Displacement 0.065265 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.615395 0.000000 3 O 1.604745 2.486932 0.000000 4 O 1.605661 2.481987 2.510345 0.000000 5 O 1.479030 2.652944 2.604489 2.622340 0.000000 6 O 3.757175 2.228347 4.670858 4.188965 4.508405 7 C 3.125509 2.493761 4.597193 3.618918 3.114714 8 C 2.733077 1.418965 3.883172 3.303933 3.344711 9 H 2.150364 2.941675 0.968711 3.360340 2.695705 10 H 2.149887 3.338448 2.963975 0.969055 2.712933 11 H 3.226283 2.913655 4.790740 3.231587 3.270111 12 H 4.189679 3.370340 5.609279 4.668141 4.116652 13 H 2.893033 2.685172 4.343709 3.710268 2.411928 6 7 8 9 10 6 O 0.000000 7 C 2.408506 0.000000 8 C 1.194996 1.502378 0.000000 9 H 5.073875 4.927346 4.280255 0.000000 10 H 5.059909 4.144239 4.101029 3.730593 0.000000 11 H 2.989185 1.097403 2.130681 5.273700 3.624972 12 H 2.562213 1.090884 2.111262 5.888172 5.196874 13 H 3.212462 1.091053 2.163746 4.506317 4.090132 11 12 13 11 H 0.000000 12 H 1.774858 0.000000 13 H 1.766093 1.804564 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.965016 0.063021 -0.051569 2 8 0 -0.423317 -0.750317 -0.194792 3 8 0 2.029224 -1.067048 -0.458527 4 8 0 1.109906 0.132285 1.546040 5 8 0 1.097037 1.343599 -0.779733 6 8 0 -2.613256 -1.077537 0.055461 7 6 0 -1.934486 1.229726 -0.073794 8 6 0 -1.748750 -0.261088 -0.063094 9 1 0 2.246662 -1.014190 -1.401038 10 1 0 1.737109 0.824138 1.804929 11 1 0 -1.683830 1.629737 0.916891 12 1 0 -2.987163 1.435982 -0.272186 13 1 0 -1.285347 1.719333 -0.801326 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1211041 1.2380310 1.1169986 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.4629054959 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.782209975 A.U. after 12 cycles Convg = 0.6459D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004017107 RMS 0.001170221 Step number 11 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 1.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00197 0.02045 0.04205 0.04591 0.05107 Eigenvalues --- 0.05497 0.07675 0.08158 0.14159 0.14391 Eigenvalues --- 0.15005 0.15999 0.16024 0.16280 0.17209 Eigenvalues --- 0.17679 0.20962 0.21851 0.23471 0.25260 Eigenvalues --- 0.28672 0.34666 0.34747 0.34878 0.37277 Eigenvalues --- 0.46292 0.71645 0.76924 0.85962 0.95556 Eigenvalues --- 0.97028 0.99882 1.028951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.95761 -0.64811 -0.30950 Cosine: 0.962 > 0.840 Length: 1.183 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07319246 RMS(Int)= 0.00341202 Iteration 2 RMS(Cart)= 0.00390448 RMS(Int)= 0.00005735 Iteration 3 RMS(Cart)= 0.00001166 RMS(Int)= 0.00005673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005673 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05265 0.00233 -0.00613 0.00326 -0.00286 3.04979 R2 3.03253 0.00200 -0.00532 0.00332 -0.00200 3.03053 R3 3.03426 0.00221 -0.00570 0.00395 -0.00175 3.03251 R4 2.79496 0.00014 0.00122 0.00017 0.00139 2.79635 R5 2.68146 -0.00402 -0.00887 -0.00469 -0.01355 2.66790 R6 1.83060 0.00293 0.00265 0.00500 0.00765 1.83824 R7 1.83125 0.00286 0.00274 0.00485 0.00759 1.83883 R8 2.25821 -0.00053 -0.00191 -0.00154 -0.00345 2.25477 R9 2.83908 0.00144 0.00508 0.00349 0.00856 2.84765 R10 2.07379 -0.00013 -0.00040 -0.00012 -0.00051 2.07328 R11 2.06147 0.00000 -0.00110 -0.00038 -0.00148 2.06000 R12 2.06179 0.00010 -0.00024 0.00078 0.00055 2.06234 A1 1.76492 -0.00024 -0.00071 -0.00313 -0.00384 1.76108 A2 1.75940 -0.00022 -0.00111 -0.00096 -0.00208 1.75732 A3 2.05895 -0.00048 -0.00524 -0.00124 -0.00648 2.05248 A4 1.79554 -0.00050 0.00053 -0.00170 -0.00119 1.79436 A5 2.01050 0.00073 0.00494 0.00278 0.00770 2.01820 A6 2.03136 0.00052 0.00136 0.00316 0.00448 2.03584 A7 2.24077 0.00171 0.01070 0.00965 0.02035 2.26112 A8 1.93603 -0.00014 0.00114 -0.00371 -0.00257 1.93346 A9 1.93373 -0.00005 0.00307 -0.00140 0.00168 1.93540 A10 1.90396 -0.00052 0.00916 -0.00003 0.00896 1.91292 A11 1.88411 0.00062 0.00051 0.00630 0.00672 1.89083 A12 1.95680 0.00001 -0.00328 -0.00710 -0.01043 1.94637 A13 1.89196 0.00028 0.00765 0.00763 0.01507 1.90703 A14 1.87812 -0.00003 -0.01485 -0.00357 -0.01855 1.85957 A15 1.94767 -0.00037 0.00180 -0.00275 -0.00093 1.94674 A16 2.03689 0.00066 0.00643 0.00063 0.00699 2.04388 A17 2.04535 -0.00099 -0.01357 -0.00337 -0.01700 2.02835 A18 2.20091 0.00034 0.00727 0.00283 0.01003 2.21094 D1 -3.05150 -0.00111 -0.00466 -0.01152 -0.01618 -3.06768 D2 1.38880 -0.00047 -0.00475 -0.00870 -0.01344 1.37535 D3 -0.84270 -0.00065 -0.00216 -0.01122 -0.01338 -0.85609 D4 1.64202 0.00020 0.02146 0.02929 0.05073 1.69275 D5 -2.82702 -0.00023 0.02022 0.02694 0.04715 -2.77987 D6 -0.59841 0.00054 0.02555 0.03150 0.05708 -0.54134 D7 -2.82571 -0.00018 0.00867 0.00413 0.01281 -2.81289 D8 1.63907 0.00026 0.00960 0.00815 0.01775 1.65683 D9 -0.57631 -0.00064 0.00191 0.00381 0.00570 -0.57061 D10 -2.88834 -0.00159 -0.02396 -0.04629 -0.07026 -2.95860 D11 0.24452 -0.00091 -0.02012 -0.03550 -0.05560 0.18892 D12 -1.38736 0.00025 0.06610 0.09804 0.16419 -1.22318 D13 1.74457 0.00100 0.07044 0.10995 0.18042 1.92499 D14 2.84337 -0.00015 0.05186 0.08543 0.13720 2.98057 D15 -0.30788 0.00060 0.05619 0.09735 0.15343 -0.15445 D16 0.69113 -0.00013 0.05131 0.08915 0.14053 0.83166 D17 -2.46012 0.00063 0.05564 0.10106 0.15676 -2.30336 Item Value Threshold Converged? Maximum Force 0.004017 0.002500 NO RMS Force 0.001170 0.001667 YES Maximum Displacement 0.258808 0.010000 NO RMS Displacement 0.073321 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.613880 0.000000 3 O 1.603688 2.481017 0.000000 4 O 1.604736 2.477974 2.507608 0.000000 5 O 1.479767 2.647083 2.610523 2.625787 0.000000 6 O 3.764953 2.225276 4.654166 4.221015 4.508101 7 C 3.116653 2.478618 4.590607 3.565642 3.133073 8 C 2.738532 1.411792 3.874889 3.302073 3.356102 9 H 2.150569 2.961409 0.972757 3.353942 2.688878 10 H 2.153060 3.337310 2.973150 0.973069 2.718816 11 H 3.104381 2.832629 4.666737 3.069400 3.178021 12 H 4.192087 3.373496 5.624658 4.587067 4.158629 13 H 2.952013 2.703300 4.407623 3.740037 2.492839 6 7 8 9 10 6 O 0.000000 7 C 2.417098 0.000000 8 C 1.193172 1.506909 0.000000 9 H 5.076228 4.954681 4.299668 0.000000 10 H 5.094526 4.090869 4.102860 3.724144 0.000000 11 H 3.060408 1.097132 2.140978 5.175782 3.454806 12 H 2.568322 1.090103 2.119593 5.958258 5.110099 13 H 3.179613 1.091343 2.160616 4.590396 4.123864 11 12 13 11 H 0.000000 12 H 1.783594 0.000000 13 H 1.754044 1.803588 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.966715 0.058014 -0.059567 2 8 0 -0.429903 -0.745911 -0.147720 3 8 0 2.012719 -1.115468 -0.376789 4 8 0 1.106114 0.239095 1.528815 5 8 0 1.107183 1.280341 -0.881696 6 8 0 -2.621780 -1.075931 0.048787 7 6 0 -1.919656 1.233676 -0.074098 8 6 0 -1.752817 -0.263689 -0.045162 9 1 0 2.267581 -1.106150 -1.315520 10 1 0 1.734485 0.950494 1.743119 11 1 0 -1.526562 1.665843 0.854562 12 1 0 -2.983308 1.458758 -0.153514 13 1 0 -1.352754 1.683920 -0.890756 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1181843 1.2401548 1.1184522 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.7488402957 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.782704269 A.U. after 12 cycles Convg = 0.7234D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003338605 RMS 0.001078447 Step number 12 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 4.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.01009 0.04190 0.04607 0.05106 Eigenvalues --- 0.05494 0.08008 0.08125 0.14169 0.14486 Eigenvalues --- 0.14876 0.16003 0.16014 0.16248 0.17563 Eigenvalues --- 0.17812 0.21526 0.22039 0.24334 0.26687 Eigenvalues --- 0.30467 0.34658 0.34737 0.35059 0.38319 Eigenvalues --- 0.47498 0.72508 0.76932 0.88499 0.95688 Eigenvalues --- 0.99762 1.01474 1.043781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.54668 -1.05812 -0.10381 0.61525 Cosine: 0.723 > 0.710 Length: 1.265 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.12695764 RMS(Int)= 0.00661705 Iteration 2 RMS(Cart)= 0.00785932 RMS(Int)= 0.00007618 Iteration 3 RMS(Cart)= 0.00003447 RMS(Int)= 0.00007119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04979 0.00297 0.00894 -0.00048 0.00845 3.05825 R2 3.03053 0.00257 0.00594 -0.00115 0.00480 3.03533 R3 3.03251 0.00334 0.00668 -0.00061 0.00607 3.03858 R4 2.79635 -0.00124 -0.00162 -0.00025 -0.00187 2.79448 R5 2.66790 -0.00139 -0.00971 -0.00657 -0.01628 2.65162 R6 1.83824 -0.00088 0.00471 -0.00093 0.00378 1.84202 R7 1.83883 -0.00104 0.00437 -0.00106 0.00332 1.84215 R8 2.25477 0.00260 0.00014 0.00258 0.00273 2.25749 R9 2.84765 -0.00111 0.00620 -0.00071 0.00549 2.85313 R10 2.07328 -0.00024 -0.00221 -0.00070 -0.00291 2.07037 R11 2.06000 0.00017 0.00173 -0.00001 0.00172 2.06171 R12 2.06234 0.00075 -0.00077 0.00268 0.00191 2.06425 A1 1.76108 0.00021 -0.00336 0.00188 -0.00149 1.75959 A2 1.75732 0.00007 -0.00016 -0.00039 -0.00055 1.75677 A3 2.05248 0.00011 -0.00562 -0.00129 -0.00689 2.04559 A4 1.79436 0.00024 -0.00468 0.00163 -0.00307 1.79129 A5 2.01820 -0.00045 0.00819 -0.00125 0.00692 2.02512 A6 2.03584 -0.00010 0.00401 -0.00001 0.00398 2.03982 A7 2.26112 -0.00147 0.00581 -0.00204 0.00377 2.26489 A8 1.93346 -0.00000 0.00031 0.00203 0.00235 1.93581 A9 1.93540 -0.00011 0.00044 0.00105 0.00149 1.93690 A10 1.91292 -0.00066 -0.00251 0.00185 -0.00045 1.91247 A11 1.89083 0.00075 -0.00012 0.00240 0.00234 1.89317 A12 1.94637 -0.00092 0.00931 -0.00914 0.00023 1.94660 A13 1.90703 -0.00013 -0.00041 -0.00031 -0.00049 1.90653 A14 1.85957 0.00125 0.01384 0.00433 0.01838 1.87794 A15 1.94674 -0.00031 -0.02078 0.00101 -0.01986 1.92688 A16 2.04388 0.00002 0.00111 0.00455 0.00561 2.04949 A17 2.02835 0.00117 0.00737 -0.00367 0.00365 2.03200 A18 2.21094 -0.00119 -0.00844 -0.00080 -0.00930 2.20164 D1 -3.06768 -0.00041 -0.04609 -0.01706 -0.06315 -3.13083 D2 1.37535 -0.00074 -0.04029 -0.01914 -0.05943 1.31593 D3 -0.85609 -0.00075 -0.04174 -0.01799 -0.05973 -0.91582 D4 1.69275 -0.00004 -0.05359 0.00380 -0.04981 1.64294 D5 -2.77987 0.00015 -0.05591 0.00433 -0.05159 -2.83146 D6 -0.54134 -0.00008 -0.04901 0.00478 -0.04420 -0.58554 D7 -2.81289 -0.00022 -0.03165 -0.00302 -0.03466 -2.84755 D8 1.65683 -0.00052 -0.02686 -0.00531 -0.03217 1.62466 D9 -0.57061 -0.00008 -0.03643 -0.00499 -0.04143 -0.61204 D10 -2.95860 -0.00132 -0.07034 -0.04092 -0.11125 -3.06985 D11 0.18892 -0.00118 -0.05088 -0.05468 -0.10557 0.08335 D12 -1.22318 -0.00014 -0.13560 0.02969 -0.10593 -1.32911 D13 1.92499 0.00000 -0.11413 0.01439 -0.09975 1.82525 D14 2.98057 -0.00005 -0.13416 0.02758 -0.10646 2.87411 D15 -0.15445 0.00010 -0.11269 0.01228 -0.10028 -0.25472 D16 0.83166 0.00043 -0.11380 0.03063 -0.08329 0.74836 D17 -2.30336 0.00057 -0.09232 0.01533 -0.07711 -2.38047 Item Value Threshold Converged? Maximum Force 0.003339 0.002500 NO RMS Force 0.001078 0.001667 YES Maximum Displacement 0.356140 0.010000 NO RMS Displacement 0.128494 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.618354 0.000000 3 O 1.606225 2.484896 0.000000 4 O 1.607946 2.483323 2.509019 0.000000 5 O 1.478777 2.644611 2.617541 2.630949 0.000000 6 O 3.772938 2.222665 4.651833 4.256708 4.498375 7 C 3.114081 2.476698 4.601861 3.435903 3.208653 8 C 2.737381 1.403178 3.872079 3.273444 3.369518 9 H 2.155894 2.943237 0.974756 3.365831 2.711894 10 H 2.158241 3.349525 2.960824 0.974825 2.737791 11 H 3.229369 2.877569 4.752678 3.017277 3.461313 12 H 4.175007 3.362722 5.621563 4.499611 4.174112 13 H 2.855003 2.677170 4.383240 3.470714 2.463633 6 7 8 9 10 6 O 0.000000 7 C 2.415429 0.000000 8 C 1.194615 1.509812 0.000000 9 H 5.032767 5.010614 4.289919 0.000000 10 H 5.143566 3.992503 4.095251 3.735414 0.000000 11 H 3.026839 1.095593 2.142044 5.323775 3.471186 12 H 2.573580 1.091011 2.124517 5.975817 5.046767 13 H 3.197284 1.092354 2.164111 4.646698 3.854819 11 12 13 11 H 0.000000 12 H 1.782766 0.000000 13 H 1.765566 1.792889 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.970975 0.049125 -0.077891 2 8 0 -0.432000 -0.757533 -0.071973 3 8 0 2.017292 -1.166538 -0.163591 4 8 0 1.067898 0.488370 1.465858 5 8 0 1.132592 1.116909 -1.088089 6 8 0 -2.628850 -1.073708 0.046870 7 6 0 -1.910868 1.229159 -0.078037 8 6 0 -1.747091 -0.270714 -0.022452 9 1 0 2.266561 -1.346520 -1.088589 10 1 0 1.718800 1.204238 1.584781 11 1 0 -1.651903 1.662993 0.894100 12 1 0 -2.953660 1.454783 -0.306038 13 1 0 -1.252133 1.676956 -0.825555 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1169678 1.2390142 1.1191339 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.5425589943 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.782853071 A.U. after 15 cycles Convg = 0.3075D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002577673 RMS 0.000934664 Step number 13 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00790 0.04245 0.04919 0.05148 Eigenvalues --- 0.05492 0.07914 0.08260 0.14184 0.14531 Eigenvalues --- 0.14869 0.16007 0.16086 0.16399 0.17414 Eigenvalues --- 0.17829 0.21571 0.22083 0.24696 0.26382 Eigenvalues --- 0.30221 0.34675 0.34770 0.35023 0.40395 Eigenvalues --- 0.46567 0.76900 0.78023 0.89890 0.95779 Eigenvalues --- 0.99697 1.01701 1.061801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.00384 0.74777 -1.42721 0.51398 0.16162 Cosine: 0.963 > 0.670 Length: 0.970 GDIIS step was calculated using 5 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.07512672 RMS(Int)= 0.00269660 Iteration 2 RMS(Cart)= 0.00351055 RMS(Int)= 0.00001767 Iteration 3 RMS(Cart)= 0.00000902 RMS(Int)= 0.00001640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001640 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05825 0.00122 0.00129 -0.00002 0.00127 3.05952 R2 3.03533 0.00031 0.00174 -0.00042 0.00133 3.03665 R3 3.03858 0.00112 0.00215 0.00032 0.00247 3.04105 R4 2.79448 -0.00073 0.00039 -0.00063 -0.00024 2.79425 R5 2.65162 0.00146 -0.00311 -0.00375 -0.00686 2.64476 R6 1.84202 -0.00258 0.00365 -0.00193 0.00172 1.84374 R7 1.84215 -0.00257 0.00357 -0.00191 0.00166 1.84381 R8 2.25749 0.00165 -0.00136 0.00207 0.00071 2.25821 R9 2.85313 -0.00180 0.00234 -0.00158 0.00076 2.85389 R10 2.07037 0.00059 0.00015 -0.00049 -0.00033 2.07004 R11 2.06171 -0.00022 -0.00057 -0.00080 -0.00137 2.06034 R12 2.06425 0.00025 0.00074 0.00149 0.00222 2.06647 A1 1.75959 0.00038 -0.00218 0.00189 -0.00030 1.75929 A2 1.75677 0.00016 -0.00083 0.00020 -0.00063 1.75615 A3 2.04559 0.00048 -0.00058 -0.00248 -0.00306 2.04253 A4 1.79129 0.00009 -0.00081 0.00185 0.00104 1.79233 A5 2.02512 -0.00095 0.00150 -0.00016 0.00134 2.02645 A6 2.03982 -0.00003 0.00214 -0.00060 0.00155 2.04138 A7 2.26489 -0.00190 0.00771 -0.00974 -0.00203 2.26287 A8 1.93581 -0.00009 -0.00302 -0.00000 -0.00302 1.93279 A9 1.93690 -0.00015 -0.00105 0.00038 -0.00067 1.93622 A10 1.91247 -0.00083 0.00059 0.00406 0.00467 1.91715 A11 1.89317 0.00003 0.00515 -0.00105 0.00407 1.89724 A12 1.94660 -0.00069 -0.00720 -0.00417 -0.01134 1.93525 A13 1.90653 -0.00002 0.00650 0.00202 0.00849 1.91503 A14 1.87794 0.00065 -0.00541 0.00018 -0.00517 1.87277 A15 1.92688 0.00086 0.00039 -0.00084 -0.00046 1.92642 A16 2.04949 -0.00108 0.00065 0.00325 0.00390 2.05339 A17 2.03200 0.00125 -0.00438 -0.00484 -0.00922 2.02277 A18 2.20164 -0.00016 0.00364 0.00172 0.00537 2.20700 D1 -3.13083 -0.00007 -0.00411 -0.01220 -0.01631 3.13604 D2 1.31593 -0.00031 -0.00251 -0.01466 -0.01717 1.29875 D3 -0.91582 -0.00070 -0.00428 -0.01247 -0.01674 -0.93255 D4 1.64294 0.00008 0.03161 0.00687 0.03847 1.68141 D5 -2.83146 0.00038 0.02991 0.00807 0.03799 -2.79347 D6 -0.58554 -0.00023 0.03310 0.00868 0.04177 -0.54377 D7 -2.84755 -0.00022 0.00767 -0.00150 0.00617 -2.84138 D8 1.62466 -0.00069 0.01041 -0.00401 0.00640 1.63106 D9 -0.61204 0.00051 0.00764 -0.00492 0.00272 -0.60932 D10 -3.06985 -0.00002 -0.03070 -0.03805 -0.06874 -3.13860 D11 0.08335 -0.00098 -0.02407 -0.04947 -0.07354 0.00981 D12 -1.32911 0.00085 0.10032 0.04288 0.14324 -1.18586 D13 1.82525 -0.00020 0.10761 0.03034 0.13799 1.96323 D14 2.87411 0.00135 0.08900 0.03871 0.12770 3.00181 D15 -0.25472 0.00029 0.09629 0.02616 0.12245 -0.13228 D16 0.74836 0.00069 0.08968 0.04313 0.13277 0.88114 D17 -2.38047 -0.00036 0.09697 0.03058 0.12752 -2.25295 Item Value Threshold Converged? Maximum Force 0.002578 0.002500 NO RMS Force 0.000935 0.001667 YES Maximum Displacement 0.256060 0.010000 NO RMS Displacement 0.075004 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619026 0.000000 3 O 1.606928 2.485650 0.000000 4 O 1.609254 2.484201 2.511635 0.000000 5 O 1.478652 2.642623 2.619129 2.633227 0.000000 6 O 3.773196 2.222392 4.653293 4.277345 4.480603 7 C 3.094333 2.466922 4.586428 3.352620 3.228052 8 C 2.733472 1.399548 3.868930 3.261240 3.367954 9 H 2.155130 2.961562 0.975665 3.362750 2.701537 10 H 2.159600 3.350224 2.966610 0.975702 2.739677 11 H 3.117087 2.808768 4.629556 2.832951 3.404765 12 H 4.167896 3.366437 5.625528 4.394131 4.220272 13 H 2.892803 2.701554 4.432579 3.455749 2.530243 6 7 8 9 10 6 O 0.000000 7 C 2.419352 0.000000 8 C 1.194992 1.510215 0.000000 9 H 5.046394 5.028720 4.307549 0.000000 10 H 5.160389 3.908375 4.082467 3.726530 0.000000 11 H 3.076026 1.095417 2.145659 5.230398 3.287378 12 H 2.574210 1.090286 2.127322 6.031679 4.936038 13 H 3.165151 1.093530 2.157281 4.719164 3.836278 11 12 13 11 H 0.000000 12 H 1.787390 0.000000 13 H 1.763024 1.792973 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.968578 0.039530 -0.085379 2 8 0 -0.435932 -0.763424 -0.023231 3 8 0 2.014329 -1.180177 -0.054798 4 8 0 1.049419 0.612340 1.416304 5 8 0 1.137418 1.013989 -1.184622 6 8 0 -2.636581 -1.066690 0.041553 7 6 0 -1.887326 1.230604 -0.078133 8 6 0 -1.746139 -0.271531 -0.011741 9 1 0 2.297451 -1.415300 -0.958391 10 1 0 1.696437 1.340086 1.477518 11 1 0 -1.511949 1.680647 0.847334 12 1 0 -2.941592 1.477369 -0.206024 13 1 0 -1.297446 1.641504 -0.902154 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1196784 1.2430739 1.1238030 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.9802437696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.783123991 A.U. after 12 cycles Convg = 0.8691D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003468666 RMS 0.001186131 Step number 14 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 3.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00785 0.04241 0.04840 0.05196 Eigenvalues --- 0.05504 0.07830 0.08192 0.14183 0.14556 Eigenvalues --- 0.14917 0.16006 0.16085 0.16393 0.17238 Eigenvalues --- 0.17748 0.21425 0.21923 0.23608 0.25567 Eigenvalues --- 0.31972 0.34700 0.34766 0.34957 0.39526 Eigenvalues --- 0.45944 0.76915 0.82372 0.87085 0.96330 Eigenvalues --- 0.96806 1.00227 1.033271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.590 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.55522 -0.37609 -0.34539 -0.54110 0.70737 Cosine: 0.880 > 0.670 Length: 1.661 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04050176 RMS(Int)= 0.00120183 Iteration 2 RMS(Cart)= 0.00135010 RMS(Int)= 0.00004427 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00004426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05952 0.00099 0.00355 -0.00043 0.00311 3.06263 R2 3.03665 -0.00031 0.00373 -0.00150 0.00223 3.03888 R3 3.04105 0.00078 0.00463 -0.00064 0.00399 3.04504 R4 2.79425 -0.00090 -0.00072 -0.00025 -0.00097 2.79327 R5 2.64476 0.00347 0.00566 0.00121 0.00687 2.65163 R6 1.84374 -0.00336 -0.00259 -0.00196 -0.00455 1.83919 R7 1.84381 -0.00335 -0.00263 -0.00182 -0.00445 1.83936 R8 2.25821 0.00116 0.00236 -0.00064 0.00172 2.25993 R9 2.85389 -0.00201 -0.00592 -0.00039 -0.00631 2.84758 R10 2.07004 0.00028 0.00076 -0.00065 0.00011 2.07015 R11 2.06034 0.00006 -0.00038 -0.00012 -0.00051 2.05984 R12 2.06647 0.00014 0.00227 -0.00079 0.00148 2.06795 A1 1.75929 0.00019 0.00156 -0.00081 0.00075 1.76004 A2 1.75615 0.00057 0.00052 0.00304 0.00358 1.75972 A3 2.04253 0.00066 0.00450 -0.00076 0.00371 2.04624 A4 1.79233 -0.00007 0.00174 -0.00233 -0.00055 1.79178 A5 2.02645 -0.00105 -0.00631 0.00037 -0.00590 2.02056 A6 2.04138 -0.00015 -0.00134 0.00046 -0.00081 2.04057 A7 2.26287 -0.00131 -0.01194 -0.00185 -0.01379 2.24907 A8 1.93279 0.00001 -0.00286 0.00003 -0.00282 1.92997 A9 1.93622 -0.00010 -0.00325 0.00057 -0.00268 1.93354 A10 1.91715 -0.00066 -0.00446 0.00375 -0.00065 1.91649 A11 1.89724 0.00007 0.00297 -0.00296 0.00011 1.89735 A12 1.93525 -0.00063 -0.00883 0.00216 -0.00668 1.92858 A13 1.91503 -0.00015 -0.00122 0.00152 0.00046 1.91549 A14 1.87277 0.00078 0.00633 -0.00306 0.00323 1.87600 A15 1.92642 0.00059 0.00482 -0.00130 0.00356 1.92997 A16 2.05339 -0.00191 -0.00311 -0.00335 -0.00640 2.04699 A17 2.02277 0.00306 0.00360 0.00444 0.00811 2.03088 A18 2.20700 -0.00115 -0.00062 -0.00113 -0.00168 2.20532 D1 3.13604 0.00024 0.00595 -0.00178 0.00418 3.14022 D2 1.29875 0.00013 0.00359 0.00010 0.00367 1.30243 D3 -0.93255 -0.00054 0.00191 -0.00242 -0.00050 -0.93306 D4 1.68141 -0.00013 0.02365 0.00053 0.02421 1.70562 D5 -2.79347 0.00051 0.02510 0.00293 0.02806 -2.76542 D6 -0.54377 -0.00047 0.02073 0.00188 0.02256 -0.52121 D7 -2.84138 -0.00048 0.00597 -0.00545 0.00050 -2.84089 D8 1.63106 -0.00083 0.00372 -0.00486 -0.00115 1.62991 D9 -0.60932 0.00072 0.01131 -0.00374 0.00760 -0.60172 D10 -3.13860 0.00005 -0.00599 -0.02034 -0.02629 3.11830 D11 0.00981 -0.00055 -0.01977 -0.01435 -0.03416 -0.02435 D12 -1.18586 0.00032 0.08099 0.01100 0.09190 -1.09396 D13 1.96323 -0.00034 0.06571 0.01759 0.08323 2.04647 D14 3.00181 0.00086 0.08292 0.00871 0.09166 3.09347 D15 -0.13228 0.00020 0.06763 0.01530 0.08299 -0.04928 D16 0.88114 0.00049 0.08046 0.01090 0.09138 0.97251 D17 -2.25295 -0.00017 0.06517 0.01750 0.08271 -2.17024 Item Value Threshold Converged? Maximum Force 0.003469 0.002500 NO RMS Force 0.001186 0.001667 YES Maximum Displacement 0.157216 0.010000 NO RMS Displacement 0.040363 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620673 0.000000 3 O 1.608108 2.488601 0.000000 4 O 1.611364 2.490778 2.513654 0.000000 5 O 1.478137 2.646606 2.614901 2.633969 0.000000 6 O 3.770230 2.222060 4.660076 4.288784 4.470151 7 C 3.090589 2.473318 4.587067 3.333836 3.238198 8 C 2.729338 1.403184 3.872959 3.262285 3.362858 9 H 2.152558 2.973067 0.973259 3.357420 2.687235 10 H 2.158005 3.352890 2.964984 0.973347 2.735509 11 H 3.050224 2.776536 4.565063 2.753929 3.352005 12 H 4.168829 3.374608 5.631738 4.353351 4.253713 13 H 2.942597 2.737813 4.483677 3.498210 2.588762 6 7 8 9 10 6 O 0.000000 7 C 2.416064 0.000000 8 C 1.195901 1.506875 0.000000 9 H 5.060747 5.038320 4.319432 0.000000 10 H 5.165558 3.885253 4.077742 3.711558 0.000000 11 H 3.097034 1.095476 2.142304 5.169927 3.203625 12 H 2.566861 1.090018 2.124288 6.060267 4.892018 13 H 3.138014 1.094312 2.150149 4.770832 3.875766 11 12 13 11 H 0.000000 12 H 1.787509 0.000000 13 H 1.765795 1.795610 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.965491 0.035737 -0.087331 2 8 0 -0.436075 -0.773357 -0.000379 3 8 0 2.019498 -1.176954 -0.020533 4 8 0 1.048353 0.657863 1.396781 5 8 0 1.136143 0.974009 -1.216673 6 8 0 -2.638774 -1.063056 0.041349 7 6 0 -1.885316 1.229298 -0.080213 8 6 0 -1.745608 -0.269400 -0.009088 9 1 0 2.318059 -1.420337 -0.914322 10 1 0 1.690983 1.388166 1.429766 11 1 0 -1.437742 1.686455 0.809030 12 1 0 -2.945033 1.479747 -0.129337 13 1 0 -1.356251 1.622480 -0.953723 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1234219 1.2422306 1.1241322 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.8950517322 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.783303997 A.U. after 12 cycles Convg = 0.6757D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001839119 RMS 0.000435559 Step number 15 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.00D+00 RLast= 2.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00789 0.04236 0.04658 0.05313 Eigenvalues --- 0.05520 0.07631 0.08182 0.14037 0.14305 Eigenvalues --- 0.14907 0.15963 0.16036 0.16294 0.17163 Eigenvalues --- 0.17681 0.19635 0.21698 0.22327 0.25380 Eigenvalues --- 0.29744 0.34692 0.34790 0.34916 0.36998 Eigenvalues --- 0.46037 0.70502 0.76925 0.84413 0.95384 Eigenvalues --- 0.97223 0.99898 1.026451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.401 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.58306 -0.90194 0.24709 -0.07725 0.48542 DIIS coeff's: -0.27458 -0.27268 0.20685 0.00403 Cosine: 0.689 > 0.500 Length: 1.803 GDIIS step was calculated using 9 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01917583 RMS(Int)= 0.00032024 Iteration 2 RMS(Cart)= 0.00032446 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06263 -0.00011 0.00099 -0.00028 0.00070 3.06333 R2 3.03888 -0.00084 -0.00006 -0.00077 -0.00083 3.03805 R3 3.04504 -0.00032 0.00042 -0.00049 -0.00007 3.04496 R4 2.79327 -0.00028 -0.00062 0.00007 -0.00055 2.79272 R5 2.65163 0.00184 0.00307 0.00095 0.00402 2.65565 R6 1.83919 -0.00111 -0.00268 0.00009 -0.00258 1.83661 R7 1.83936 -0.00110 -0.00260 0.00005 -0.00255 1.83681 R8 2.25993 -0.00022 0.00054 -0.00055 -0.00001 2.25992 R9 2.84758 -0.00052 -0.00187 -0.00017 -0.00203 2.84555 R10 2.07015 -0.00002 -0.00028 0.00007 -0.00022 2.06993 R11 2.05984 0.00009 0.00030 0.00032 0.00061 2.06045 R12 2.06795 -0.00007 -0.00059 -0.00014 -0.00073 2.06722 A1 1.76004 0.00000 0.00061 -0.00029 0.00033 1.76037 A2 1.75972 0.00011 0.00216 -0.00129 0.00086 1.76058 A3 2.04624 0.00014 0.00039 0.00042 0.00083 2.04706 A4 1.79178 0.00011 -0.00146 0.00160 0.00013 1.79191 A5 2.02056 -0.00017 -0.00096 0.00026 -0.00072 2.01983 A6 2.04057 -0.00015 -0.00043 -0.00069 -0.00115 2.03941 A7 2.24907 -0.00055 -0.00603 0.00037 -0.00566 2.24341 A8 1.92997 0.00009 0.00074 0.00085 0.00159 1.93156 A9 1.93354 0.00001 -0.00014 0.00033 0.00020 1.93374 A10 1.91649 0.00009 -0.00087 0.00091 0.00008 1.91657 A11 1.89735 -0.00014 -0.00303 -0.00035 -0.00339 1.89396 A12 1.92858 -0.00008 0.00427 -0.00093 0.00336 1.93194 A13 1.91549 -0.00004 -0.00275 0.00009 -0.00265 1.91284 A14 1.87600 0.00008 0.00290 0.00077 0.00372 1.87972 A15 1.92997 0.00010 -0.00061 -0.00046 -0.00110 1.92887 A16 2.04699 -0.00042 -0.00289 0.00029 -0.00260 2.04439 A17 2.03088 0.00082 0.00608 0.00036 0.00644 2.03732 A18 2.20532 -0.00041 -0.00320 -0.00065 -0.00384 2.20148 D1 3.14022 0.00021 -0.00137 0.00285 0.00148 -3.14148 D2 1.30243 0.00007 -0.00052 0.00156 0.00105 1.30348 D3 -0.93306 0.00009 -0.00189 0.00322 0.00132 -0.93174 D4 1.70562 -0.00010 -0.01625 0.00032 -0.01594 1.68969 D5 -2.76542 0.00004 -0.01418 -0.00072 -0.01491 -2.78032 D6 -0.52121 -0.00018 -0.01666 -0.00015 -0.01679 -0.53800 D7 -2.84089 -0.00025 -0.00856 -0.00299 -0.01154 -2.85243 D8 1.62991 -0.00032 -0.00943 -0.00273 -0.01216 1.61775 D9 -0.60172 -0.00008 -0.00660 -0.00391 -0.01053 -0.61225 D10 3.11830 -0.00021 -0.00131 -0.00506 -0.00635 3.11194 D11 -0.02435 -0.00022 -0.00034 -0.00498 -0.00534 -0.02969 D12 -1.09396 -0.00005 -0.04234 0.00317 -0.03915 -1.13311 D13 2.04647 -0.00006 -0.04133 0.00326 -0.03804 2.00843 D14 3.09347 0.00003 -0.03664 0.00273 -0.03391 3.05957 D15 -0.04928 0.00002 -0.03563 0.00282 -0.03279 -0.08207 D16 0.97251 0.00006 -0.03652 0.00411 -0.03245 0.94006 D17 -2.17024 0.00005 -0.03551 0.00420 -0.03134 -2.20158 Item Value Threshold Converged? Maximum Force 0.001839 0.002500 YES RMS Force 0.000436 0.001667 YES Maximum Displacement 0.063530 0.010000 NO RMS Displacement 0.019178 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621046 0.000000 3 O 1.607669 2.488886 0.000000 4 O 1.611326 2.491922 2.513409 0.000000 5 O 1.477843 2.647348 2.613686 2.632760 0.000000 6 O 3.768820 2.222180 4.662259 4.290158 4.465475 7 C 3.093762 2.479096 4.590848 3.334518 3.241183 8 C 2.727880 1.405311 3.874229 3.261379 3.359506 9 H 2.152263 2.965669 0.971892 3.358851 2.690714 10 H 2.157138 3.354193 2.958250 0.971998 2.736421 11 H 3.089210 2.799404 4.599957 2.785376 3.397661 12 H 4.169588 3.376677 5.632718 4.365842 4.246141 13 H 2.922802 2.735019 4.468157 3.466692 2.570557 6 7 8 9 10 6 O 0.000000 7 C 2.412763 0.000000 8 C 1.195898 1.505800 0.000000 9 H 5.052237 5.039228 4.313323 0.000000 10 H 5.168247 3.891601 4.079030 3.710765 0.000000 11 H 3.083268 1.095362 2.141332 5.205439 3.246095 12 H 2.559494 1.090342 2.121104 6.051976 4.910603 13 H 3.145350 1.093928 2.151323 4.758877 3.846552 11 12 13 11 H 0.000000 12 H 1.786013 0.000000 13 H 1.767800 1.794875 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.965499 0.035651 -0.087915 2 8 0 -0.433798 -0.777461 0.004856 3 8 0 2.023406 -1.172764 -0.016045 4 8 0 1.048968 0.666901 1.392263 5 8 0 1.133173 0.968490 -1.221810 6 8 0 -2.637209 -1.063299 0.041723 7 6 0 -1.889504 1.227405 -0.080907 8 6 0 -1.744055 -0.269544 -0.007268 9 1 0 2.311404 -1.430088 -0.907906 10 1 0 1.696244 1.391402 1.422447 11 1 0 -1.481139 1.685166 0.826568 12 1 0 -2.949365 1.468498 -0.167015 13 1 0 -1.334598 1.628161 -0.934225 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1252246 1.2416797 1.1237740 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.8584896869 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.783316481 A.U. after 11 cycles Convg = 0.7310D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000702331 RMS 0.000217035 Step number 16 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.97D+00 RLast= 9.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00219 0.00705 0.03489 0.04256 0.04933 Eigenvalues --- 0.05356 0.07961 0.08208 0.14029 0.14430 Eigenvalues --- 0.14884 0.15879 0.16038 0.16202 0.17139 Eigenvalues --- 0.17642 0.19054 0.21713 0.22120 0.25577 Eigenvalues --- 0.32909 0.34699 0.34882 0.35046 0.36689 Eigenvalues --- 0.46926 0.62094 0.76921 0.86119 0.95201 Eigenvalues --- 0.96586 0.99560 1.028791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.163 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.09087 0.05904 -0.00320 -0.29091 0.05153 DIIS coeff's: 0.18059 -0.04249 -0.27228 0.22684 Cosine: 0.580 > 0.500 Length: 0.715 GDIIS step was calculated using 9 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00627031 RMS(Int)= 0.00002194 Iteration 2 RMS(Cart)= 0.00003370 RMS(Int)= 0.00001445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06333 -0.00021 0.00016 -0.00007 0.00009 3.06342 R2 3.03805 -0.00051 -0.00011 -0.00048 -0.00059 3.03746 R3 3.04496 -0.00040 0.00017 -0.00026 -0.00009 3.04487 R4 2.79272 0.00016 -0.00024 0.00010 -0.00014 2.79258 R5 2.65565 0.00070 0.00087 0.00104 0.00191 2.65756 R6 1.83661 0.00017 -0.00091 0.00039 -0.00053 1.83608 R7 1.83681 0.00018 -0.00086 0.00035 -0.00050 1.83631 R8 2.25992 -0.00007 0.00010 -0.00024 -0.00014 2.25978 R9 2.84555 -0.00003 -0.00073 0.00009 -0.00064 2.84491 R10 2.06993 0.00017 0.00006 -0.00006 0.00000 2.06994 R11 2.06045 -0.00008 -0.00025 0.00021 -0.00004 2.06041 R12 2.06722 0.00007 -0.00015 0.00025 0.00010 2.06732 A1 1.76037 0.00010 0.00048 -0.00012 0.00036 1.76072 A2 1.76058 -0.00007 0.00054 -0.00015 0.00039 1.76097 A3 2.04706 -0.00002 -0.00048 0.00020 -0.00028 2.04679 A4 1.79191 -0.00003 -0.00022 0.00008 -0.00014 1.79176 A5 2.01983 -0.00003 -0.00002 0.00008 0.00006 2.01989 A6 2.03941 0.00004 -0.00014 -0.00012 -0.00027 2.03914 A7 2.24341 -0.00024 -0.00349 0.00042 -0.00307 2.24034 A8 1.93156 0.00007 -0.00022 0.00070 0.00047 1.93203 A9 1.93374 0.00005 -0.00024 0.00056 0.00032 1.93406 A10 1.91657 -0.00005 0.00007 0.00074 0.00085 1.91742 A11 1.89396 -0.00000 -0.00094 0.00061 -0.00033 1.89364 A12 1.93194 -0.00010 0.00074 -0.00111 -0.00036 1.93158 A13 1.91284 0.00006 0.00029 0.00065 0.00097 1.91381 A14 1.87972 -0.00010 -0.00125 0.00037 -0.00083 1.87889 A15 1.92887 0.00019 0.00097 -0.00123 -0.00027 1.92860 A16 2.04439 0.00015 -0.00027 0.00003 -0.00022 2.04417 A17 2.03732 -0.00060 -0.00016 -0.00016 -0.00030 2.03702 A18 2.20148 0.00045 0.00038 0.00013 0.00052 2.20200 D1 -3.14148 0.00007 -0.00063 0.00306 0.00243 -3.13905 D2 1.30348 0.00010 -0.00065 0.00304 0.00239 1.30587 D3 -0.93174 0.00011 -0.00058 0.00319 0.00261 -0.92912 D4 1.68969 -0.00000 -0.00025 -0.00077 -0.00102 1.68867 D5 -2.78032 -0.00006 0.00040 -0.00094 -0.00054 -2.78086 D6 -0.53800 -0.00004 -0.00001 -0.00098 -0.00097 -0.53897 D7 -2.85243 -0.00012 -0.00151 -0.00420 -0.00571 -2.85814 D8 1.61775 -0.00020 -0.00211 -0.00405 -0.00616 1.61159 D9 -0.61225 -0.00017 -0.00178 -0.00414 -0.00593 -0.61818 D10 3.11194 -0.00002 -0.00659 -0.00413 -0.01070 3.10125 D11 -0.02969 -0.00025 -0.00645 -0.00591 -0.01238 -0.04208 D12 -1.13311 0.00031 0.00555 0.00344 0.00899 -1.12413 D13 2.00843 0.00005 0.00563 0.00148 0.00713 2.01556 D14 3.05957 0.00027 0.00564 0.00185 0.00750 3.06707 D15 -0.08207 0.00001 0.00573 -0.00011 0.00564 -0.07643 D16 0.94006 0.00009 0.00462 0.00368 0.00827 0.94833 D17 -2.20158 -0.00017 0.00471 0.00172 0.00641 -2.19517 Item Value Threshold Converged? Maximum Force 0.000702 0.002500 YES RMS Force 0.000217 0.001667 YES Maximum Displacement 0.022392 0.010000 NO RMS Displacement 0.006264 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621094 0.000000 3 O 1.607356 2.489050 0.000000 4 O 1.611278 2.492326 2.512982 0.000000 5 O 1.477769 2.647106 2.613401 2.632435 0.000000 6 O 3.768201 2.222854 4.664173 4.294062 4.459770 7 C 3.090514 2.479425 4.588363 3.326225 3.239487 8 C 2.726806 1.406320 3.874753 3.261477 3.356021 9 H 2.152102 2.965438 0.971614 3.358487 2.691015 10 H 2.157123 3.355102 2.954913 0.971732 2.737732 11 H 3.083438 2.796463 4.592551 2.773119 3.396659 12 H 4.166546 3.377261 5.630934 4.357161 4.244183 13 H 2.920601 2.737885 4.467743 3.457788 2.569044 6 7 8 9 10 6 O 0.000000 7 C 2.412704 0.000000 8 C 1.195824 1.505462 0.000000 9 H 5.051495 5.038656 4.313084 0.000000 10 H 5.172629 3.886321 4.080409 3.708038 0.000000 11 H 3.085841 1.095363 2.141652 5.200329 3.238520 12 H 2.559112 1.090323 2.120555 6.052367 4.904603 13 H 3.143413 1.093979 2.150807 4.761147 3.839596 11 12 13 11 H 0.000000 12 H 1.786609 0.000000 13 H 1.767302 1.794732 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.964671 0.034329 -0.088794 2 8 0 -0.433518 -0.779661 0.013355 3 8 0 2.024443 -1.171349 -0.006226 4 8 0 1.049319 0.680453 1.384832 5 8 0 1.129525 0.956267 -1.231885 6 8 0 -2.638204 -1.061902 0.041204 7 6 0 -1.886256 1.227402 -0.080439 8 6 0 -1.743882 -0.269437 -0.005483 9 1 0 2.311446 -1.437772 -0.895429 10 1 0 1.699269 1.402442 1.408474 11 1 0 -1.473496 1.686246 0.824498 12 1 0 -2.945867 1.470333 -0.164176 13 1 0 -1.333111 1.625570 -0.936175 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1266637 1.2423189 1.1245114 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.9437765699 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.783328450 A.U. after 10 cycles Convg = 0.7988D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000426800 RMS 0.000187846 Step number 17 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 2.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00541 0.01760 0.04263 0.04956 Eigenvalues --- 0.05348 0.07691 0.08211 0.14215 0.14405 Eigenvalues --- 0.14857 0.16009 0.16062 0.16420 0.16978 Eigenvalues --- 0.17719 0.21564 0.21730 0.23793 0.26783 Eigenvalues --- 0.32137 0.34693 0.34886 0.34900 0.38189 Eigenvalues --- 0.46994 0.62578 0.76920 0.81792 0.95090 Eigenvalues --- 0.95900 0.99786 1.035291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.299 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.51598 -2.40228 -0.19132 -0.05574 0.12163 DIIS coeff's: 0.22332 -0.49518 0.26928 -0.09923 0.02844 DIIS coeff's: 0.08510 Cosine: 0.727 > 0.500 Length: 0.993 GDIIS step was calculated using 11 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01713777 RMS(Int)= 0.00013159 Iteration 2 RMS(Cart)= 0.00026687 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06342 -0.00018 0.00055 -0.00070 -0.00016 3.06327 R2 3.03746 -0.00028 -0.00142 -0.00036 -0.00179 3.03567 R3 3.04487 -0.00033 -0.00027 -0.00053 -0.00080 3.04407 R4 2.79258 0.00027 -0.00021 0.00013 -0.00008 2.79250 R5 2.65756 0.00041 0.00406 0.00035 0.00441 2.66197 R6 1.83608 0.00043 -0.00015 0.00013 -0.00002 1.83607 R7 1.83631 0.00043 -0.00010 0.00010 -0.00000 1.83631 R8 2.25978 -0.00009 -0.00100 0.00036 -0.00064 2.25914 R9 2.84491 0.00011 -0.00016 -0.00016 -0.00032 2.84459 R10 2.06994 0.00012 0.00014 -0.00039 -0.00025 2.06969 R11 2.06041 -0.00007 0.00006 -0.00022 -0.00016 2.06025 R12 2.06732 0.00007 -0.00016 0.00047 0.00031 2.06763 A1 1.76072 0.00008 0.00034 0.00084 0.00118 1.76191 A2 1.76097 -0.00011 0.00058 -0.00048 0.00011 1.76108 A3 2.04679 0.00001 -0.00110 -0.00050 -0.00160 2.04519 A4 1.79176 -0.00005 -0.00118 0.00037 -0.00080 1.79096 A5 2.01989 -0.00004 0.00124 -0.00033 0.00091 2.02080 A6 2.03914 0.00011 0.00004 0.00023 0.00027 2.03941 A7 2.24034 0.00035 -0.00388 0.00117 -0.00271 2.23763 A8 1.93203 0.00005 0.00138 0.00044 0.00182 1.93385 A9 1.93406 0.00004 0.00090 0.00065 0.00154 1.93561 A10 1.91742 -0.00012 0.00076 0.00051 0.00130 1.91872 A11 1.89364 0.00006 -0.00020 0.00026 0.00008 1.89372 A12 1.93158 -0.00013 0.00000 -0.00066 -0.00063 1.93095 A13 1.91381 0.00003 0.00240 0.00002 0.00243 1.91624 A14 1.87889 -0.00002 -0.00314 0.00126 -0.00184 1.87705 A15 1.92860 0.00017 0.00008 -0.00139 -0.00129 1.92730 A16 2.04417 0.00004 -0.00016 -0.00032 -0.00046 2.04370 A17 2.03702 -0.00038 -0.00130 -0.00013 -0.00141 2.03561 A18 2.20200 0.00034 0.00139 0.00045 0.00186 2.20385 D1 -3.13905 0.00009 0.00318 0.00599 0.00917 -3.12988 D2 1.30587 0.00015 0.00418 0.00551 0.00969 1.31556 D3 -0.92912 0.00010 0.00435 0.00592 0.01028 -0.91884 D4 1.68867 0.00001 -0.00752 -0.00130 -0.00881 1.67985 D5 -2.78086 -0.00010 -0.00710 -0.00147 -0.00857 -2.78944 D6 -0.53897 -0.00003 -0.00714 -0.00110 -0.00825 -0.54722 D7 -2.85814 -0.00014 -0.01664 -0.00469 -0.02134 -2.87947 D8 1.61159 -0.00017 -0.01687 -0.00554 -0.02241 1.58918 D9 -0.61818 -0.00015 -0.01757 -0.00557 -0.02314 -0.64132 D10 3.10125 0.00000 -0.02722 -0.00559 -0.03280 3.06845 D11 -0.04208 -0.00018 -0.03058 -0.00640 -0.03699 -0.07906 D12 -1.12413 0.00025 0.01044 0.00392 0.01436 -1.10977 D13 2.01556 0.00004 0.00670 0.00302 0.00973 2.02529 D14 3.06707 0.00025 0.00713 0.00344 0.01057 3.07764 D15 -0.07643 0.00004 0.00339 0.00254 0.00594 -0.07049 D16 0.94833 0.00007 0.00713 0.00539 0.01251 0.96084 D17 -2.19517 -0.00013 0.00340 0.00449 0.00788 -2.18729 Item Value Threshold Converged? Maximum Force 0.000427 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.061256 0.010000 NO RMS Displacement 0.017136 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621012 0.000000 3 O 1.606410 2.489475 0.000000 4 O 1.610854 2.492049 2.511106 0.000000 5 O 1.477726 2.645713 2.613298 2.632252 0.000000 6 O 3.767726 2.224312 4.666807 4.308054 4.445364 7 C 3.088576 2.480162 4.586567 3.311991 3.242728 8 C 2.727015 1.408655 3.876777 3.265891 3.349518 9 H 2.152471 2.962636 0.971604 3.358767 2.694685 10 H 2.157785 3.357871 2.943196 0.971731 2.744928 11 H 3.084171 2.791593 4.586635 2.758012 3.412942 12 H 4.164263 3.378872 5.629865 4.345473 4.243271 13 H 2.913829 2.742082 4.465812 3.430599 2.566965 6 7 8 9 10 6 O 0.000000 7 C 2.413373 0.000000 8 C 1.195485 1.505292 0.000000 9 H 5.042354 5.040997 4.310147 0.000000 10 H 5.191167 3.886544 4.091948 3.701825 0.000000 11 H 3.089923 1.095232 2.142346 5.200852 3.244243 12 H 2.560459 1.090240 2.120405 6.053995 4.906663 13 H 3.141501 1.094144 2.150330 4.767851 3.823697 11 12 13 11 H 0.000000 12 H 1.787965 0.000000 13 H 1.766140 1.793994 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.963953 0.031511 -0.091488 2 8 0 -0.432872 -0.780681 0.038521 3 8 0 2.026145 -1.168456 0.019785 4 8 0 1.054207 0.717256 1.363318 5 8 0 1.120600 0.922291 -1.260097 6 8 0 -2.639394 -1.061432 0.039345 7 6 0 -1.883618 1.227530 -0.078240 8 6 0 -1.744867 -0.269298 0.000256 9 1 0 2.305235 -1.465122 -0.862321 10 1 0 1.716996 1.427827 1.371134 11 1 0 -1.470301 1.688744 0.825079 12 1 0 -2.942251 1.472695 -0.166639 13 1 0 -1.327548 1.621972 -0.934016 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1284749 1.2424389 1.1251028 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 514.0104868249 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.783347601 A.U. after 11 cycles Convg = 0.9388D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000830184 RMS 0.000216454 Step number 18 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 7.19D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00405 0.01334 0.04268 0.04940 Eigenvalues --- 0.05357 0.07485 0.08218 0.14197 0.14282 Eigenvalues --- 0.14845 0.16016 0.16040 0.16334 0.16942 Eigenvalues --- 0.17716 0.21290 0.21681 0.24692 0.25531 Eigenvalues --- 0.33005 0.34689 0.34868 0.34952 0.37872 Eigenvalues --- 0.47993 0.72377 0.75860 0.76936 0.95698 Eigenvalues --- 0.96800 1.00599 1.043971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.411 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.01380 -2.16049 1.02119 0.12079 0.06188 DIIS coeff's: -0.13147 0.12782 -0.21325 0.13246 0.02727 Cosine: 0.935 > 0.500 Length: 1.239 GDIIS step was calculated using 10 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01266630 RMS(Int)= 0.00010865 Iteration 2 RMS(Cart)= 0.00015121 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06327 -0.00018 -0.00044 -0.00071 -0.00115 3.06212 R2 3.03567 0.00039 -0.00077 -0.00002 -0.00079 3.03489 R3 3.04407 0.00001 -0.00042 -0.00028 -0.00070 3.04338 R4 2.79250 0.00033 0.00024 0.00012 0.00036 2.79285 R5 2.66197 -0.00046 0.00370 -0.00043 0.00327 2.66524 R6 1.83607 0.00042 0.00061 -0.00020 0.00041 1.83648 R7 1.83631 0.00041 0.00062 -0.00019 0.00044 1.83674 R8 2.25914 0.00007 -0.00058 0.00007 -0.00051 2.25863 R9 2.84459 0.00003 -0.00029 -0.00049 -0.00078 2.84381 R10 2.06969 0.00012 0.00013 -0.00001 0.00012 2.06981 R11 2.06025 -0.00001 -0.00040 0.00017 -0.00023 2.06003 R12 2.06763 0.00005 0.00041 0.00009 0.00049 2.06813 A1 1.76191 0.00007 0.00084 0.00043 0.00126 1.76317 A2 1.76108 -0.00012 -0.00041 0.00007 -0.00033 1.76075 A3 2.04519 0.00009 -0.00029 0.00003 -0.00027 2.04492 A4 1.79096 -0.00010 -0.00032 -0.00044 -0.00076 1.79020 A5 2.02080 -0.00016 -0.00023 -0.00054 -0.00076 2.02004 A6 2.03941 0.00018 0.00042 0.00046 0.00089 2.04030 A7 2.23763 0.00083 0.00044 0.00056 0.00100 2.23863 A8 1.93385 -0.00004 0.00031 -0.00004 0.00027 1.93412 A9 1.93561 0.00002 0.00055 0.00051 0.00106 1.93667 A10 1.91872 -0.00026 -0.00027 0.00021 -0.00005 1.91867 A11 1.89372 0.00013 0.00141 -0.00018 0.00125 1.89497 A12 1.93095 -0.00024 -0.00201 -0.00113 -0.00314 1.92781 A13 1.91624 -0.00004 0.00198 -0.00041 0.00159 1.91783 A14 1.87705 0.00020 -0.00244 0.00112 -0.00131 1.87573 A15 1.92730 0.00021 0.00127 0.00039 0.00166 1.92897 A16 2.04370 -0.00006 -0.00079 0.00062 -0.00016 2.04354 A17 2.03561 -0.00006 -0.00189 -0.00063 -0.00252 2.03309 A18 2.20385 0.00011 0.00264 0.00001 0.00266 2.20651 D1 -3.12988 0.00016 0.01212 0.00573 0.01786 -3.11202 D2 1.31556 0.00027 0.01235 0.00607 0.01842 1.33398 D3 -0.91884 0.00007 0.01231 0.00539 0.01770 -0.90114 D4 1.67985 0.00004 0.00294 -0.00164 0.00130 1.68116 D5 -2.78944 -0.00009 0.00266 -0.00155 0.00111 -2.78833 D6 -0.54722 -0.00004 0.00282 -0.00167 0.00115 -0.54607 D7 -2.87947 -0.00014 -0.00963 -0.00500 -0.01463 -2.89410 D8 1.58918 -0.00016 -0.01032 -0.00536 -0.01568 1.57350 D9 -0.64132 0.00000 -0.01006 -0.00460 -0.01466 -0.65598 D10 3.06845 0.00011 -0.01307 -0.00472 -0.01779 3.05066 D11 -0.07906 -0.00002 -0.01676 -0.00387 -0.02062 -0.09969 D12 -1.10977 0.00014 0.03284 0.00251 0.03534 -1.07443 D13 2.02529 -0.00001 0.02876 0.00345 0.03220 2.05748 D14 3.07764 0.00027 0.02967 0.00299 0.03266 3.11030 D15 -0.07049 0.00012 0.02558 0.00393 0.02952 -0.04097 D16 0.96084 0.00007 0.02842 0.00333 0.03175 0.99260 D17 -2.18729 -0.00008 0.02433 0.00427 0.02861 -2.15868 Item Value Threshold Converged? Maximum Force 0.000830 0.002500 YES RMS Force 0.000216 0.001667 YES Maximum Displacement 0.033553 0.010000 NO RMS Displacement 0.012678 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620402 0.000000 3 O 1.605993 2.489981 0.000000 4 O 1.610486 2.490953 2.509731 0.000000 5 O 1.477914 2.645127 2.612471 2.632808 0.000000 6 O 3.768018 2.225500 4.667523 4.320250 4.437597 7 C 3.088711 2.479332 4.586764 3.319994 3.237960 8 C 2.728643 1.410383 3.878908 3.276286 3.344782 9 H 2.152434 2.964120 0.971823 3.357679 2.693553 10 H 2.158335 3.359003 2.935011 0.971962 2.750550 11 H 3.062360 2.775295 4.567704 2.746995 3.385595 12 H 4.165975 3.380078 5.631678 4.347033 4.245390 13 H 2.928144 2.749962 4.477142 3.455160 2.574594 6 7 8 9 10 6 O 0.000000 7 C 2.414359 0.000000 8 C 1.195217 1.504880 0.000000 9 H 5.037980 5.038942 4.309039 0.000000 10 H 5.206897 3.903973 4.106889 3.694675 0.000000 11 H 3.099815 1.095295 2.141992 5.179530 3.242926 12 H 2.563099 1.090119 2.120872 6.056675 4.918628 13 H 3.132838 1.094405 2.147910 4.774692 3.859692 11 12 13 11 H 0.000000 12 H 1.788917 0.000000 13 H 1.765552 1.795146 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.963208 0.030954 -0.091929 2 8 0 -0.433247 -0.778174 0.052741 3 8 0 2.025669 -1.168532 0.015892 4 8 0 1.066085 0.721833 1.359197 5 8 0 1.111610 0.916216 -1.266031 6 8 0 -2.640576 -1.061622 0.038396 7 6 0 -1.883982 1.228213 -0.077135 8 6 0 -1.747305 -0.268289 0.003267 9 1 0 2.298599 -1.468579 -0.867239 10 1 0 1.739195 1.422985 1.363579 11 1 0 -1.445367 1.691578 0.813136 12 1 0 -2.943364 1.477203 -0.140946 13 1 0 -1.345787 1.615189 -0.947949 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1294154 1.2414576 1.1247426 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.9826319866 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.783367790 A.U. after 11 cycles Convg = 0.3418D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001115317 RMS 0.000241472 Step number 19 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.84D+00 RLast= 9.22D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00178 0.00348 0.01042 0.04284 0.04967 Eigenvalues --- 0.05389 0.07476 0.08229 0.14111 0.14277 Eigenvalues --- 0.14902 0.16012 0.16086 0.16273 0.16992 Eigenvalues --- 0.17721 0.20117 0.21671 0.22297 0.25163 Eigenvalues --- 0.33255 0.34681 0.34875 0.35057 0.38016 Eigenvalues --- 0.48753 0.71440 0.76925 0.82741 0.95834 Eigenvalues --- 0.98440 1.02524 1.056951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.38915 -1.76347 -1.07128 1.66927 -0.10913 DIIS coeff's: -0.00791 -0.12670 -0.12931 0.40342 -0.25404 Cosine: 0.858 > 0.500 Length: 1.826 GDIIS step was calculated using 10 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00877183 RMS(Int)= 0.00003728 Iteration 2 RMS(Cart)= 0.00006044 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06212 -0.00012 -0.00107 0.00005 -0.00102 3.06110 R2 3.03489 0.00078 0.00020 0.00061 0.00081 3.03569 R3 3.04338 0.00029 -0.00037 0.00035 -0.00002 3.04336 R4 2.79285 0.00012 0.00030 -0.00005 0.00026 2.79311 R5 2.66524 -0.00112 -0.00020 -0.00038 -0.00058 2.66465 R6 1.83648 0.00020 0.00027 0.00009 0.00036 1.83684 R7 1.83674 0.00018 0.00027 0.00007 0.00034 1.83708 R8 2.25863 0.00012 0.00015 -0.00021 -0.00006 2.25857 R9 2.84381 0.00015 -0.00041 0.00063 0.00022 2.84403 R10 2.06981 0.00001 -0.00018 0.00026 0.00009 2.06989 R11 2.06003 0.00004 -0.00002 0.00019 0.00017 2.06019 R12 2.06813 -0.00004 0.00027 -0.00041 -0.00014 2.06799 A1 1.76317 0.00004 0.00104 0.00014 0.00119 1.76436 A2 1.76075 -0.00015 -0.00043 -0.00105 -0.00149 1.75927 A3 2.04492 0.00007 -0.00026 0.00030 0.00004 2.04497 A4 1.79020 -0.00002 -0.00077 0.00017 -0.00061 1.78959 A5 2.02004 -0.00010 -0.00095 0.00004 -0.00092 2.01911 A6 2.04030 0.00014 0.00137 0.00027 0.00163 2.04193 A7 2.23863 0.00058 0.00358 -0.00086 0.00272 2.24135 A8 1.93412 -0.00008 -0.00022 -0.00019 -0.00040 1.93372 A9 1.93667 -0.00001 0.00085 -0.00001 0.00083 1.93750 A10 1.91867 -0.00010 -0.00071 0.00005 -0.00065 1.91802 A11 1.89497 0.00010 0.00031 0.00054 0.00084 1.89581 A12 1.92781 -0.00010 -0.00173 0.00027 -0.00146 1.92634 A13 1.91783 -0.00009 -0.00078 -0.00038 -0.00116 1.91668 A14 1.87573 0.00016 0.00211 -0.00047 0.00165 1.87738 A15 1.92897 0.00003 0.00079 -0.00002 0.00075 1.92972 A16 2.04354 -0.00013 0.00006 -0.00054 -0.00049 2.04305 A17 2.03309 0.00023 -0.00057 0.00050 -0.00008 2.03301 A18 2.20651 -0.00010 0.00055 0.00004 0.00057 2.20708 D1 -3.11202 0.00015 0.01213 0.00365 0.01577 -3.09624 D2 1.33398 0.00019 0.01279 0.00370 0.01649 1.35047 D3 -0.90114 0.00009 0.01155 0.00399 0.01554 -0.88560 D4 1.68116 0.00003 -0.00374 -0.00103 -0.00478 1.67638 D5 -2.78833 -0.00012 -0.00411 -0.00206 -0.00617 -2.79450 D6 -0.54607 -0.00002 -0.00363 -0.00154 -0.00516 -0.55123 D7 -2.89410 -0.00009 -0.01107 -0.00354 -0.01461 -2.90871 D8 1.57350 -0.00009 -0.01185 -0.00345 -0.01530 1.55821 D9 -0.65598 -0.00004 -0.01087 -0.00382 -0.01469 -0.67067 D10 3.05066 0.00002 -0.01053 -0.00152 -0.01204 3.03862 D11 -0.09969 0.00004 -0.01046 -0.00171 -0.01217 -0.11186 D12 -1.07443 -0.00005 0.00823 0.00189 0.01012 -1.06431 D13 2.05748 -0.00003 0.00830 0.00167 0.00997 2.06745 D14 3.11030 0.00007 0.00939 0.00200 0.01140 3.12170 D15 -0.04097 0.00008 0.00947 0.00177 0.01125 -0.02972 D16 0.99260 0.00003 0.00935 0.00151 0.01084 1.00344 D17 -2.15868 0.00004 0.00942 0.00129 0.01070 -2.14798 Item Value Threshold Converged? Maximum Force 0.001115 0.002500 YES RMS Force 0.000241 0.001667 YES Maximum Displacement 0.032106 0.010000 NO RMS Displacement 0.008795 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619862 0.000000 3 O 1.606420 2.491108 0.000000 4 O 1.610477 2.489000 2.509445 0.000000 5 O 1.478049 2.644806 2.612194 2.634228 0.000000 6 O 3.767581 2.224869 4.666119 4.328203 4.432677 7 C 3.092251 2.479112 4.590421 3.333732 3.235894 8 C 2.729662 1.410074 3.879923 3.284371 3.341579 9 H 2.152683 2.962865 0.972012 3.358384 2.693876 10 H 2.159018 3.359234 2.927844 0.972140 2.757154 11 H 3.062213 2.770416 4.570446 2.759046 3.379294 12 H 4.169827 3.380465 5.635295 4.359488 4.245430 13 H 2.935449 2.752746 4.482384 3.472941 2.576280 6 7 8 9 10 6 O 0.000000 7 C 2.414780 0.000000 8 C 1.195184 1.504997 0.000000 9 H 5.028635 5.037139 4.303955 0.000000 10 H 5.219022 3.927344 4.119941 3.690927 0.000000 11 H 3.102551 1.095340 2.141659 5.177833 3.265444 12 H 2.564495 1.090208 2.121656 6.054963 4.941895 13 H 3.129328 1.094332 2.146905 4.774356 3.888776 11 12 13 11 H 0.000000 12 H 1.788301 0.000000 13 H 1.766595 1.795625 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.963112 0.031909 -0.092054 2 8 0 -0.433428 -0.774329 0.061603 3 8 0 2.025606 -1.168932 0.006297 4 8 0 1.076389 0.718708 1.360224 5 8 0 1.104985 0.918308 -1.266275 6 8 0 -2.639228 -1.063999 0.037545 7 6 0 -1.888314 1.228214 -0.076684 8 6 0 -1.748265 -0.267988 0.005658 9 1 0 2.288318 -1.470655 -0.879566 10 1 0 1.759735 1.410124 1.366464 11 1 0 -1.445562 1.693412 0.810634 12 1 0 -2.948447 1.476007 -0.133873 13 1 0 -1.355840 1.613070 -0.951851 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1283735 1.2402028 1.1240562 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.8831157069 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.783379744 A.U. after 10 cycles Convg = 0.7013D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001032272 RMS 0.000185042 Step number 20 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.04D+01 RLast= 5.02D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00172 0.00302 0.00882 0.04265 0.04954 Eigenvalues --- 0.05365 0.07381 0.08335 0.13581 0.14262 Eigenvalues --- 0.14859 0.15515 0.16042 0.16286 0.16758 Eigenvalues --- 0.17578 0.17980 0.21206 0.21717 0.25229 Eigenvalues --- 0.31595 0.34629 0.34876 0.34924 0.36758 Eigenvalues --- 0.49687 0.61753 0.76343 0.76928 0.92894 Eigenvalues --- 0.96252 0.99232 1.031761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.457 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.13352 -1.11900 -0.52958 1.49645 -1.34803 DIIS coeff's: 0.52049 -0.24731 0.07090 -0.08148 0.33961 DIIS coeff's: -0.23557 Cosine: 0.775 > 0.500 Length: 1.310 GDIIS step was calculated using 11 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00982623 RMS(Int)= 0.00003700 Iteration 2 RMS(Cart)= 0.00004997 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06110 0.00003 -0.00108 0.00038 -0.00069 3.06040 R2 3.03569 0.00058 0.00127 0.00033 0.00159 3.03729 R3 3.04336 0.00023 0.00012 0.00018 0.00030 3.04366 R4 2.79311 -0.00009 0.00018 -0.00021 -0.00002 2.79308 R5 2.66465 -0.00103 -0.00238 -0.00034 -0.00273 2.66192 R6 1.83684 0.00003 0.00009 0.00005 0.00015 1.83698 R7 1.83708 0.00002 0.00008 0.00002 0.00010 1.83718 R8 2.25857 0.00021 0.00031 0.00001 0.00033 2.25890 R9 2.84403 0.00007 0.00043 0.00010 0.00053 2.84456 R10 2.06989 -0.00001 0.00001 -0.00002 -0.00000 2.06989 R11 2.06019 -0.00003 0.00023 -0.00009 0.00014 2.06033 R12 2.06799 0.00000 -0.00029 0.00004 -0.00025 2.06773 A1 1.76436 0.00001 0.00111 -0.00027 0.00084 1.76519 A2 1.75927 -0.00003 -0.00104 -0.00011 -0.00116 1.75811 A3 2.04497 -0.00002 -0.00014 0.00011 -0.00002 2.04494 A4 1.78959 -0.00000 -0.00097 0.00030 -0.00068 1.78891 A5 2.01911 0.00001 -0.00086 0.00025 -0.00062 2.01849 A6 2.04193 0.00003 0.00177 -0.00028 0.00147 2.04340 A7 2.24135 -0.00004 0.00212 -0.00001 0.00211 2.24345 A8 1.93372 -0.00006 -0.00077 0.00001 -0.00076 1.93295 A9 1.93750 0.00000 0.00080 -0.00001 0.00079 1.93829 A10 1.91802 0.00004 -0.00023 0.00007 -0.00016 1.91786 A11 1.89581 -0.00004 0.00027 -0.00034 -0.00008 1.89573 A12 1.92634 0.00006 -0.00041 0.00057 0.00015 1.92650 A13 1.91668 0.00001 -0.00178 0.00069 -0.00109 1.91559 A14 1.87738 -0.00005 0.00217 -0.00102 0.00116 1.87854 A15 1.92972 -0.00002 -0.00001 0.00004 0.00001 1.92973 A16 2.04305 0.00016 -0.00009 0.00056 0.00046 2.04351 A17 2.03301 -0.00009 -0.00000 0.00045 0.00043 2.03344 A18 2.20708 -0.00007 0.00014 -0.00102 -0.00089 2.20620 D1 -3.09624 0.00008 0.01266 0.00199 0.01466 -3.08159 D2 1.35047 0.00009 0.01367 0.00178 0.01546 1.36593 D3 -0.88560 0.00009 0.01233 0.00217 0.01450 -0.87110 D4 1.67638 -0.00002 -0.00658 -0.00068 -0.00727 1.66911 D5 -2.79450 -0.00004 -0.00763 -0.00080 -0.00844 -2.80294 D6 -0.55123 -0.00000 -0.00674 -0.00077 -0.00749 -0.55872 D7 -2.90871 -0.00004 -0.01183 -0.00216 -0.01399 -2.92270 D8 1.55821 -0.00004 -0.01247 -0.00192 -0.01438 1.54383 D9 -0.67067 -0.00007 -0.01170 -0.00229 -0.01400 -0.68467 D10 3.03862 0.00003 -0.00645 -0.00001 -0.00646 3.03215 D11 -0.11186 0.00002 -0.00569 -0.00088 -0.00656 -0.11842 D12 -1.06431 0.00002 -0.00208 0.00191 -0.00016 -1.06447 D13 2.06745 0.00000 -0.00122 0.00096 -0.00026 2.06719 D14 3.12170 0.00000 0.00009 0.00122 0.00132 3.12302 D15 -0.02972 -0.00001 0.00094 0.00027 0.00122 -0.02850 D16 1.00344 0.00002 0.00024 0.00104 0.00127 1.00471 D17 -2.14798 0.00001 0.00109 0.00009 0.00117 -2.14682 Item Value Threshold Converged? Maximum Force 0.001032 0.002500 YES RMS Force 0.000185 0.001667 YES Maximum Displacement 0.034286 0.010000 NO RMS Displacement 0.009837 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619496 0.000000 3 O 1.607263 2.492330 0.000000 4 O 1.610636 2.487644 2.509541 0.000000 5 O 1.478036 2.644460 2.612399 2.635537 0.000000 6 O 3.767018 2.224053 4.664824 4.333978 4.428922 7 C 3.094419 2.478469 4.593116 3.348658 3.230471 8 C 2.729426 1.408630 3.879752 3.291266 3.337468 9 H 2.152986 2.960205 0.972090 3.359526 2.695071 10 H 2.159737 3.359724 2.921351 0.972195 2.763434 11 H 3.067470 2.770074 4.579372 2.778535 3.375814 12 H 4.171787 3.379564 5.637290 4.375245 4.239909 13 H 2.937211 2.753085 4.482344 3.487161 2.570618 6 7 8 9 10 6 O 0.000000 7 C 2.414653 0.000000 8 C 1.195357 1.505275 0.000000 9 H 5.018856 5.032570 4.296494 0.000000 10 H 5.228718 3.950944 4.131392 3.688438 0.000000 11 H 3.102335 1.095338 2.141789 5.180869 3.294251 12 H 2.563928 1.090280 2.121893 6.048516 4.967508 13 H 3.129002 1.094197 2.147160 4.767557 3.913066 11 12 13 11 H 0.000000 12 H 1.787671 0.000000 13 H 1.767237 1.795578 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.962805 0.033398 -0.091895 2 8 0 -0.433730 -0.771195 0.066495 3 8 0 2.025423 -1.169568 -0.008162 4 8 0 1.086282 0.709520 1.364731 5 8 0 1.098196 0.926421 -1.261839 6 8 0 -2.638019 -1.065595 0.037361 7 6 0 -1.891680 1.228009 -0.076248 8 6 0 -1.748110 -0.268080 0.007178 9 1 0 2.276297 -1.470049 -0.897956 10 1 0 1.779163 1.391399 1.375707 11 1 0 -1.452316 1.694562 0.812039 12 1 0 -2.952431 1.473155 -0.134747 13 1 0 -1.359243 1.613722 -0.950893 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1272728 1.2393817 1.1236504 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.8132957777 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.783385735 A.U. after 11 cycles Convg = 0.4213D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000444928 RMS 0.000116469 Step number 21 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.29D+00 RLast= 3.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00155 0.00283 0.00879 0.04226 0.04951 Eigenvalues --- 0.05377 0.07546 0.08300 0.13423 0.14320 Eigenvalues --- 0.14741 0.15480 0.16060 0.16288 0.17153 Eigenvalues --- 0.17415 0.17958 0.20999 0.21754 0.24090 Eigenvalues --- 0.30470 0.34608 0.34828 0.34892 0.36311 Eigenvalues --- 0.48301 0.52942 0.74163 0.76928 0.93817 Eigenvalues --- 0.96488 0.99180 1.031811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.91088 -1.51755 0.62683 -0.02001 1.22106 DIIS coeff's: -1.26976 -0.02824 0.04686 0.08534 0.05653 DIIS coeff's: -0.26161 0.14166 -0.03014 0.05604 -0.10391 DIIS coeff's: 0.09998 0.00240 -0.02951 0.01316 Cosine: 0.783 > 0.500 Length: 1.715 GDIIS step was calculated using 19 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00682547 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00005996 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06040 0.00021 0.00031 0.00029 0.00060 3.06100 R2 3.03729 0.00010 0.00061 0.00001 0.00063 3.03791 R3 3.04366 -0.00002 0.00045 -0.00010 0.00034 3.04401 R4 2.79308 -0.00014 -0.00036 0.00002 -0.00034 2.79275 R5 2.66192 -0.00044 -0.00093 -0.00012 -0.00105 2.66088 R6 1.83698 -0.00001 0.00014 -0.00002 0.00012 1.83710 R7 1.83718 -0.00002 0.00010 -0.00003 0.00007 1.83725 R8 2.25890 0.00014 0.00022 0.00002 0.00024 2.25913 R9 2.84456 -0.00002 0.00026 -0.00016 0.00011 2.84467 R10 2.06989 0.00004 -0.00009 0.00002 -0.00007 2.06982 R11 2.06033 -0.00007 -0.00007 -0.00013 -0.00020 2.06013 R12 2.06773 0.00004 0.00021 0.00009 0.00030 2.06804 A1 1.76519 0.00001 0.00040 -0.00007 0.00033 1.76553 A2 1.75811 0.00000 -0.00016 -0.00014 -0.00030 1.75780 A3 2.04494 -0.00007 -0.00094 0.00001 -0.00094 2.04401 A4 1.78891 0.00002 -0.00033 0.00005 -0.00027 1.78864 A5 2.01849 0.00007 0.00064 -0.00000 0.00064 2.01913 A6 2.04340 -0.00003 0.00034 0.00013 0.00048 2.04388 A7 2.24345 -0.00037 -0.00149 -0.00002 -0.00151 2.24194 A8 1.93295 0.00000 -0.00024 0.00029 0.00004 1.93300 A9 1.93829 -0.00001 0.00038 0.00005 0.00043 1.93872 A10 1.91786 0.00007 0.00094 0.00018 0.00112 1.91898 A11 1.89573 -0.00008 -0.00001 -0.00008 -0.00009 1.89563 A12 1.92650 0.00009 -0.00003 -0.00021 -0.00023 1.92626 A13 1.91559 0.00008 0.00163 0.00016 0.00179 1.91737 A14 1.87854 -0.00015 -0.00123 -0.00019 -0.00140 1.87714 A15 1.92973 -0.00000 -0.00129 0.00015 -0.00115 1.92858 A16 2.04351 0.00019 0.00071 -0.00013 0.00060 2.04411 A17 2.03344 -0.00026 -0.00064 0.00006 -0.00055 2.03289 A18 2.20620 0.00008 -0.00018 0.00007 -0.00008 2.20611 D1 -3.08159 -0.00000 0.00517 0.00037 0.00554 -3.07605 D2 1.36593 -0.00002 0.00544 0.00038 0.00582 1.37175 D3 -0.87110 0.00006 0.00572 0.00031 0.00604 -0.86506 D4 1.66911 -0.00001 -0.00328 0.00010 -0.00317 1.66594 D5 -2.80294 -0.00000 -0.00342 -0.00005 -0.00347 -2.80641 D6 -0.55872 0.00002 -0.00278 0.00015 -0.00263 -0.56135 D7 -2.92270 0.00001 -0.01022 -0.00021 -0.01044 -2.93313 D8 1.54383 0.00000 -0.01053 -0.00011 -0.01064 1.53319 D9 -0.68467 -0.00009 -0.01135 -0.00023 -0.01158 -0.69624 D10 3.03215 0.00003 -0.01429 -0.00010 -0.01440 3.01775 D11 -0.11842 -0.00003 -0.01701 -0.00004 -0.01704 -0.13546 D12 -1.06447 0.00011 0.01105 0.00014 0.01120 -1.05327 D13 2.06719 0.00004 0.00807 0.00020 0.00827 2.07546 D14 3.12302 0.00002 0.00851 -0.00012 0.00840 3.13142 D15 -0.02850 -0.00005 0.00553 -0.00005 0.00548 -0.02303 D16 1.00471 0.00001 0.01015 -0.00012 0.01002 1.01473 D17 -2.14682 -0.00006 0.00716 -0.00006 0.00710 -2.13972 Item Value Threshold Converged? Maximum Force 0.000445 0.002500 YES RMS Force 0.000116 0.001667 YES Maximum Displacement 0.026997 0.010000 NO RMS Displacement 0.006824 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619812 0.000000 3 O 1.607595 2.493173 0.000000 4 O 1.610819 2.487718 2.509670 0.000000 5 O 1.477859 2.643831 2.613060 2.635934 0.000000 6 O 3.766141 2.224077 4.665412 4.339707 4.421237 7 C 3.092603 2.477632 4.591996 3.342730 3.229990 8 C 2.728237 1.408076 3.879565 3.292798 3.332763 9 H 2.153361 2.959549 0.972153 3.360247 2.696698 10 H 2.160220 3.360996 2.916537 0.972229 2.767599 11 H 3.063679 2.765623 4.574118 2.769412 3.377039 12 H 4.169913 3.378720 5.636360 4.369343 4.238744 13 H 2.936766 2.756086 4.484184 3.479951 2.570758 6 7 8 9 10 6 O 0.000000 7 C 2.414764 0.000000 8 C 1.195482 1.505333 0.000000 9 H 5.014014 5.032435 4.293644 0.000000 10 H 5.236403 3.951768 4.136113 3.685762 0.000000 11 H 3.105507 1.095302 2.142623 5.177410 3.294051 12 H 2.563790 1.090175 2.121797 6.048425 4.968354 13 H 3.127206 1.094357 2.147164 4.771734 3.911676 11 12 13 11 H 0.000000 12 H 1.788678 0.000000 13 H 1.766428 1.794909 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.962226 0.032468 -0.093129 2 8 0 -0.433895 -0.770879 0.077949 3 8 0 2.026115 -1.168975 0.001938 4 8 0 1.088750 0.724984 1.355715 5 8 0 1.092944 0.911973 -1.273574 6 8 0 -2.638014 -1.065331 0.036982 7 6 0 -1.889942 1.227882 -0.075481 8 6 0 -1.747438 -0.268272 0.009611 9 1 0 2.272919 -1.481514 -0.884904 10 1 0 1.787652 1.400812 1.360438 11 1 0 -1.446545 1.696462 0.809685 12 1 0 -2.950510 1.473688 -0.132563 13 1 0 -1.359839 1.611694 -0.952577 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1273151 1.2398544 1.1242938 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.8535317908 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -796.783387058 A.U. after 10 cycles Convg = 0.7464D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000152360 RMS 0.000041661 Step number 22 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 3.80D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00164 0.00287 0.00907 0.04212 0.04955 Eigenvalues --- 0.05287 0.07338 0.08224 0.13632 0.14269 Eigenvalues --- 0.14738 0.15553 0.15856 0.16063 0.16553 Eigenvalues --- 0.17442 0.18246 0.20550 0.21782 0.22377 Eigenvalues --- 0.30571 0.34572 0.34633 0.34868 0.35349 Eigenvalues --- 0.41142 0.49756 0.71809 0.76928 0.94189 Eigenvalues --- 0.96209 0.99074 1.021341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.237 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.21313 -0.14625 -0.13279 0.10124 -0.19453 DIIS coeff's: 0.33943 -0.16790 -0.01345 -0.05892 0.07023 DIIS coeff's: 0.01041 -0.02604 0.03660 -0.06006 0.04093 DIIS coeff's: -0.00678 -0.00524 Cosine: 0.739 > 0.500 Length: 1.608 GDIIS step was calculated using 17 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00581753 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06100 0.00011 -0.00027 0.00019 -0.00009 3.06091 R2 3.03791 -0.00012 0.00006 -0.00012 -0.00007 3.03785 R3 3.04401 -0.00015 -0.00016 -0.00012 -0.00029 3.04372 R4 2.79275 -0.00000 0.00001 -0.00000 0.00001 2.79275 R5 2.66088 -0.00011 -0.00016 -0.00011 -0.00027 2.66061 R6 1.83710 -0.00005 -0.00013 0.00001 -0.00011 1.83699 R7 1.83725 -0.00004 -0.00013 0.00003 -0.00010 1.83715 R8 2.25913 -0.00000 -0.00000 0.00002 0.00002 2.25916 R9 2.84467 -0.00004 -0.00018 -0.00001 -0.00018 2.84448 R10 2.06982 0.00001 0.00012 -0.00002 0.00010 2.06992 R11 2.06013 -0.00000 -0.00007 -0.00001 -0.00008 2.06005 R12 2.06804 -0.00000 -0.00001 0.00000 -0.00000 2.06803 A1 1.76553 0.00000 0.00003 0.00001 0.00003 1.76556 A2 1.75780 0.00002 -0.00003 -0.00004 -0.00007 1.75774 A3 2.04401 0.00001 0.00023 -0.00002 0.00021 2.04422 A4 1.78864 -0.00004 0.00011 -0.00008 0.00002 1.78867 A5 2.01913 -0.00000 -0.00022 0.00005 -0.00016 2.01897 A6 2.04388 0.00001 -0.00009 0.00006 -0.00004 2.04385 A7 2.24194 -0.00003 -0.00016 -0.00009 -0.00025 2.24169 A8 1.93300 -0.00000 -0.00018 0.00000 -0.00018 1.93282 A9 1.93872 0.00001 -0.00006 0.00007 0.00002 1.93874 A10 1.91898 -0.00002 0.00017 -0.00007 0.00009 1.91907 A11 1.89563 -0.00001 -0.00002 -0.00005 -0.00007 1.89556 A12 1.92626 -0.00000 -0.00016 0.00008 -0.00007 1.92619 A13 1.91737 0.00000 0.00026 -0.00009 0.00015 1.91752 A14 1.87714 -0.00001 -0.00093 0.00010 -0.00084 1.87630 A15 1.92858 0.00004 0.00071 0.00003 0.00075 1.92932 A16 2.04411 0.00001 0.00013 -0.00001 0.00013 2.04424 A17 2.03289 0.00001 -0.00021 0.00005 -0.00016 2.03274 A18 2.20611 -0.00002 0.00006 -0.00004 0.00003 2.20614 D1 -3.07605 0.00001 0.00310 0.00004 0.00314 -3.07291 D2 1.37175 0.00005 0.00298 0.00013 0.00312 1.37486 D3 -0.86506 0.00002 0.00298 0.00011 0.00308 -0.86198 D4 1.66594 0.00001 0.00230 0.00005 0.00236 1.66829 D5 -2.80641 0.00002 0.00231 -0.00001 0.00230 -2.80411 D6 -0.56135 -0.00000 0.00213 0.00004 0.00216 -0.55919 D7 -2.93313 -0.00001 0.00098 -0.00022 0.00076 -2.93238 D8 1.53319 -0.00001 0.00093 -0.00020 0.00073 1.53392 D9 -0.69624 0.00002 0.00119 -0.00024 0.00095 -0.69529 D10 3.01775 0.00004 0.00373 0.00008 0.00382 3.02158 D11 -0.13546 0.00004 0.00413 0.00006 0.00419 -0.13128 D12 -1.05327 0.00000 0.00554 -0.00008 0.00547 -1.04780 D13 2.07546 0.00001 0.00596 -0.00009 0.00587 2.08134 D14 3.13142 0.00002 0.00518 0.00011 0.00527 3.13670 D15 -0.02303 0.00003 0.00559 0.00009 0.00568 -0.01735 D16 1.01473 -0.00002 0.00439 0.00005 0.00444 1.01917 D17 -2.13972 -0.00001 0.00481 0.00003 0.00484 -2.13487 Item Value Threshold Converged? Maximum Force 0.000152 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.016313 0.010000 NO RMS Displacement 0.005818 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619765 0.000000 3 O 1.607561 2.493144 0.000000 4 O 1.610668 2.487497 2.509550 0.000000 5 O 1.477862 2.643963 2.612899 2.635777 0.000000 6 O 3.766130 2.224046 4.665398 4.339073 4.421826 7 C 3.091547 2.477308 4.591130 3.347573 3.224601 8 C 2.727903 1.407932 3.879248 3.293926 3.331597 9 H 2.153165 2.960530 0.972092 3.359669 2.695786 10 H 2.160055 3.360686 2.916758 0.972176 2.767151 11 H 3.056462 2.763163 4.569696 2.769774 3.362437 12 H 4.169193 3.378375 5.635693 4.371840 4.235778 13 H 2.940415 2.757459 4.485602 3.492101 2.569522 6 7 8 9 10 6 O 0.000000 7 C 2.414703 0.000000 8 C 1.195494 1.505235 0.000000 9 H 5.015576 5.029596 4.293571 0.000000 10 H 5.235585 3.955390 4.136698 3.684968 0.000000 11 H 3.107184 1.095354 2.142641 5.170401 3.291513 12 H 2.563598 1.090130 2.121628 6.046850 4.970028 13 H 3.125810 1.094355 2.147025 4.769438 3.923774 11 12 13 11 H 0.000000 12 H 1.788780 0.000000 13 H 1.765923 1.795336 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.961920 0.032987 -0.092505 2 8 0 -0.434086 -0.771170 0.075235 3 8 0 2.025680 -1.169272 -0.007421 4 8 0 1.090789 0.715373 1.360764 5 8 0 1.091298 0.920611 -1.267010 6 8 0 -2.638335 -1.064787 0.037051 7 6 0 -1.889262 1.228033 -0.075456 8 6 0 -1.747413 -0.268122 0.008989 9 1 0 2.272492 -1.474180 -0.896847 10 1 0 1.789347 1.391447 1.368928 11 1 0 -1.439380 1.696555 0.806528 12 1 0 -2.949962 1.474605 -0.125467 13 1 0 -1.364014 1.611254 -0.955723 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1277569 1.2400316 1.1244247 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.8852479366 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -796.783387497 A.U. after 9 cycles Convg = 0.4124D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000156767 RMS 0.000040273 Step number 23 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.10D+00 RLast= 1.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00281 0.00954 0.04217 0.04985 Eigenvalues --- 0.05132 0.07080 0.08133 0.13705 0.14230 Eigenvalues --- 0.14567 0.14903 0.15687 0.16143 0.16429 Eigenvalues --- 0.17426 0.18682 0.19921 0.21661 0.21827 Eigenvalues --- 0.30763 0.34629 0.34706 0.34931 0.35943 Eigenvalues --- 0.42953 0.48690 0.71466 0.76923 0.92357 Eigenvalues --- 0.95908 0.98917 1.020121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.403 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.48971 -0.58840 0.08528 0.03721 -0.21546 DIIS coeff's: 0.50023 -0.76028 0.46105 0.00689 -0.01814 DIIS coeff's: 0.03474 -0.03121 -0.01707 0.02702 -0.01155 Cosine: 0.635 > 0.500 Length: 0.980 GDIIS step was calculated using 15 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00136909 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06091 0.00016 0.00018 0.00012 0.00030 3.06121 R2 3.03785 -0.00009 -0.00012 -0.00004 -0.00016 3.03769 R3 3.04372 -0.00006 -0.00007 -0.00004 -0.00011 3.04361 R4 2.79275 0.00000 -0.00002 0.00001 -0.00002 2.79274 R5 2.66061 0.00001 -0.00013 -0.00003 -0.00016 2.66045 R6 1.83699 0.00001 0.00001 0.00001 0.00002 1.83701 R7 1.83715 0.00001 0.00001 0.00001 0.00002 1.83717 R8 2.25916 -0.00000 0.00005 -0.00001 0.00004 2.25920 R9 2.84448 0.00003 0.00007 0.00002 0.00009 2.84457 R10 2.06992 -0.00002 -0.00005 0.00005 -0.00000 2.06992 R11 2.06005 0.00002 -0.00001 0.00003 0.00002 2.06007 R12 2.06803 -0.00001 0.00005 -0.00007 -0.00002 2.06801 A1 1.76556 -0.00001 -0.00001 -0.00005 -0.00005 1.76551 A2 1.75774 -0.00001 -0.00005 -0.00001 -0.00006 1.75768 A3 2.04422 0.00001 -0.00002 -0.00002 -0.00004 2.04418 A4 1.78867 -0.00000 0.00001 -0.00001 0.00000 1.78867 A5 2.01897 -0.00001 0.00006 -0.00005 0.00001 2.01898 A6 2.04385 0.00001 -0.00000 0.00012 0.00012 2.04397 A7 2.24169 0.00008 0.00012 -0.00003 0.00009 2.24178 A8 1.93282 0.00002 0.00015 0.00001 0.00016 1.93298 A9 1.93874 0.00001 0.00002 0.00004 0.00006 1.93880 A10 1.91907 -0.00000 -0.00013 0.00005 -0.00008 1.91899 A11 1.89556 0.00002 0.00010 -0.00009 0.00001 1.89557 A12 1.92619 -0.00001 0.00002 0.00002 0.00004 1.92623 A13 1.91752 -0.00002 -0.00009 -0.00005 -0.00015 1.91738 A14 1.87630 0.00003 0.00013 0.00007 0.00020 1.87649 A15 1.92932 -0.00001 -0.00002 0.00000 -0.00002 1.92931 A16 2.04424 -0.00006 -0.00010 0.00001 -0.00008 2.04416 A17 2.03274 0.00013 0.00033 -0.00001 0.00032 2.03305 A18 2.20614 -0.00007 -0.00023 -0.00000 -0.00024 2.20591 D1 -3.07291 0.00000 -0.00097 0.00003 -0.00094 -3.07386 D2 1.37486 0.00000 -0.00097 0.00005 -0.00092 1.37395 D3 -0.86198 -0.00001 -0.00091 -0.00008 -0.00100 -0.86298 D4 1.66829 0.00001 -0.00022 -0.00001 -0.00023 1.66806 D5 -2.80411 -0.00001 -0.00027 -0.00004 -0.00031 -2.80441 D6 -0.55919 0.00001 -0.00022 0.00008 -0.00015 -0.55933 D7 -2.93238 -0.00002 -0.00008 -0.00016 -0.00024 -2.93262 D8 1.53392 -0.00000 -0.00006 -0.00011 -0.00017 1.53376 D9 -0.69529 0.00000 -0.00015 -0.00012 -0.00026 -0.69556 D10 3.02158 -0.00001 -0.00087 0.00008 -0.00079 3.02079 D11 -0.13128 0.00001 -0.00088 0.00004 -0.00084 -0.13212 D12 -1.04780 -0.00004 -0.00103 -0.00007 -0.00110 -1.04890 D13 2.08134 -0.00001 -0.00104 -0.00011 -0.00115 2.08018 D14 3.13670 -0.00002 -0.00089 0.00002 -0.00087 3.13582 D15 -0.01735 0.00001 -0.00090 -0.00002 -0.00093 -0.01828 D16 1.01917 -0.00001 -0.00095 0.00006 -0.00088 1.01829 D17 -2.13487 0.00002 -0.00096 0.00002 -0.00094 -2.13581 Item Value Threshold Converged? Maximum Force 0.000157 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.003500 0.010000 YES RMS Displacement 0.001369 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6198 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.6076 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6107 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.4779 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4079 -DE/DX = 0.0 ! ! R6 R(3,9) 0.9721 -DE/DX = 0.0 ! ! R7 R(4,10) 0.9722 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1955 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5052 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0954 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(7,13) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.1591 -DE/DX = 0.0 ! ! A2 A(2,1,4) 100.7109 -DE/DX = 0.0 ! ! A3 A(2,1,5) 117.1251 -DE/DX = 0.0 ! ! A4 A(3,1,4) 102.4831 -DE/DX = 0.0 ! ! A5 A(3,1,5) 115.6784 -DE/DX = 0.0 ! ! A6 A(4,1,5) 117.1039 -DE/DX = 0.0 ! ! A7 A(1,2,8) 128.4395 -DE/DX = 0.0001 ! ! A8 A(1,3,9) 110.7422 -DE/DX = 0.0 ! ! A9 A(1,4,10) 111.0815 -DE/DX = 0.0 ! ! A10 A(8,7,11) 109.9547 -DE/DX = 0.0 ! ! A11 A(8,7,12) 108.6078 -DE/DX = 0.0 ! ! A12 A(8,7,13) 110.3627 -DE/DX = 0.0 ! ! A13 A(11,7,12) 109.866 -DE/DX = 0.0 ! ! A14 A(11,7,13) 107.5038 -DE/DX = 0.0 ! ! A15 A(12,7,13) 110.5422 -DE/DX = 0.0 ! ! A16 A(2,8,6) 117.1265 -DE/DX = -0.0001 ! ! A17 A(2,8,7) 116.4672 -DE/DX = 0.0001 ! ! A18 A(6,8,7) 126.4028 -DE/DX = -0.0001 ! ! D1 D(3,1,2,8) -176.0648 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 78.7739 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -49.3878 -DE/DX = 0.0 ! ! D4 D(2,1,3,9) 95.5861 -DE/DX = 0.0 ! ! D5 D(4,1,3,9) -160.6635 -DE/DX = 0.0 ! ! D6 D(5,1,3,9) -32.039 -DE/DX = 0.0 ! ! D7 D(2,1,4,10) -168.0129 -DE/DX = 0.0 ! ! D8 D(3,1,4,10) 87.8874 -DE/DX = 0.0 ! ! D9 D(5,1,4,10) -39.8374 -DE/DX = 0.0 ! ! D10 D(1,2,8,6) 173.1236 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -7.5216 -DE/DX = 0.0 ! ! D12 D(11,7,8,2) -60.0347 -DE/DX = 0.0 ! ! D13 D(11,7,8,6) 119.2518 -DE/DX = 0.0 ! ! D14 D(12,7,8,2) 179.7194 -DE/DX = 0.0 ! ! D15 D(12,7,8,6) -0.9941 -DE/DX = 0.0 ! ! D16 D(13,7,8,2) 58.3942 -DE/DX = 0.0 ! ! D17 D(13,7,8,6) -122.3193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619765 0.000000 3 O 1.607561 2.493144 0.000000 4 O 1.610668 2.487497 2.509550 0.000000 5 O 1.477862 2.643963 2.612899 2.635777 0.000000 6 O 3.766130 2.224046 4.665398 4.339073 4.421826 7 C 3.091547 2.477308 4.591130 3.347573 3.224601 8 C 2.727903 1.407932 3.879248 3.293926 3.331597 9 H 2.153165 2.960530 0.972092 3.359669 2.695786 10 H 2.160055 3.360686 2.916758 0.972176 2.767151 11 H 3.056462 2.763163 4.569696 2.769774 3.362437 12 H 4.169193 3.378375 5.635693 4.371840 4.235778 13 H 2.940415 2.757459 4.485602 3.492101 2.569522 6 7 8 9 10 6 O 0.000000 7 C 2.414703 0.000000 8 C 1.195494 1.505235 0.000000 9 H 5.015576 5.029596 4.293571 0.000000 10 H 5.235585 3.955390 4.136698 3.684968 0.000000 11 H 3.107184 1.095354 2.142641 5.170401 3.291513 12 H 2.563598 1.090130 2.121628 6.046850 4.970028 13 H 3.125810 1.094355 2.147025 4.769438 3.923774 11 12 13 11 H 0.000000 12 H 1.788780 0.000000 13 H 1.765923 1.795336 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.961920 0.032987 -0.092505 2 8 0 -0.434086 -0.771170 0.075235 3 8 0 2.025680 -1.169272 -0.007421 4 8 0 1.090789 0.715373 1.360764 5 8 0 1.091298 0.920611 -1.267010 6 8 0 -2.638335 -1.064787 0.037051 7 6 0 -1.889262 1.228033 -0.075456 8 6 0 -1.747413 -0.268122 0.008989 9 1 0 2.272492 -1.474180 -0.896847 10 1 0 1.789347 1.391447 1.368928 11 1 0 -1.439380 1.696555 0.806528 12 1 0 -2.949962 1.474605 -0.125467 13 1 0 -1.364014 1.611254 -0.955723 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1277569 1.2400316 1.1244247 ********************************************************************** 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) (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) (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 -- -77.27036 -19.21273 -19.21126 -19.20869 -19.16034 Alpha occ. eigenvalues -- -19.13433 -10.34594 -10.21029 -6.71537 -4.87946 Alpha occ. eigenvalues -- -4.87903 -4.87730 -1.13039 -1.09339 -1.05980 Alpha occ. eigenvalues -- -1.03585 -0.98395 -0.76865 -0.69413 -0.60497 Alpha occ. eigenvalues -- -0.57622 -0.52228 -0.49218 -0.47682 -0.47473 Alpha occ. eigenvalues -- -0.45174 -0.43730 -0.41302 -0.40186 -0.39189 Alpha occ. eigenvalues -- -0.37748 -0.37590 -0.34931 -0.31605 -0.31257 Alpha occ. eigenvalues -- -0.29457 Alpha virt. eigenvalues -- -0.01499 0.01622 0.05730 0.09535 0.10974 Alpha virt. eigenvalues -- 0.12034 0.12695 0.14682 0.16128 0.17119 Alpha virt. eigenvalues -- 0.21808 0.27490 0.29596 0.31586 0.32845 Alpha virt. eigenvalues -- 0.36794 0.39946 0.51171 0.52837 0.56679 Alpha virt. eigenvalues -- 0.56870 0.61689 0.63388 0.66737 0.70334 Alpha virt. eigenvalues -- 0.74366 0.75398 0.79304 0.81283 0.83905 Alpha virt. eigenvalues -- 0.87341 0.88456 0.88955 0.90838 0.92091 Alpha virt. eigenvalues -- 0.93800 0.97307 0.98320 0.99181 1.00347 Alpha virt. eigenvalues -- 1.03313 1.05945 1.07876 1.10743 1.13022 Alpha virt. eigenvalues -- 1.15427 1.17471 1.23665 1.27418 1.33355 Alpha virt. eigenvalues -- 1.38891 1.40797 1.43543 1.45780 1.52682 Alpha virt. eigenvalues -- 1.54799 1.66023 1.68271 1.69381 1.72874 Alpha virt. eigenvalues -- 1.73080 1.74480 1.76413 1.77032 1.77952 Alpha virt. eigenvalues -- 1.80602 1.80871 1.87080 1.93558 1.95447 Alpha virt. eigenvalues -- 1.97364 2.01156 2.04322 2.14283 2.16673 Alpha virt. eigenvalues -- 2.19008 2.24414 2.33168 2.36792 2.37780 Alpha virt. eigenvalues -- 2.40584 2.45442 2.58918 2.60883 2.63479 Alpha virt. eigenvalues -- 2.66642 2.80310 2.83896 2.96590 3.06708 Alpha virt. eigenvalues -- 3.47829 3.68754 3.74207 3.87239 3.93248 Alpha virt. eigenvalues -- 4.10551 4.17789 4.44283 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.143436 2 O -0.499385 3 O -0.611599 4 O -0.634662 5 O -0.552131 6 O -0.386991 7 C -0.569718 8 C 0.598447 9 H 0.449148 10 H 0.446753 11 H 0.199361 12 H 0.193843 13 H 0.223497 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.143436 2 O -0.499385 3 O -0.162450 4 O -0.187908 5 O -0.552131 6 O -0.386991 7 C 0.046983 8 C 0.598447 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1088.9145 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2301 Y= 2.0171 Z= 0.3640 Tot= 3.0289 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C2H5O5P1\MILO\03-Oct-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Acetyl_phosphate_3527\\0,1\P,0.81981 89809,-0.5113778883,-0.0364041976\O,-0.7948785083,-0.3957496135,0.0185 708488\O,1.0211572733,-2.103421759,0.0590488868\O,1.2057188078,-0.0219 859107,1.4487985253\O,1.5050219302,0.1542973277,-1.1639894926\O,-2.777 7863694,0.5961102699,-0.1565660979\C,-0.8697829772,2.0758704498,-0.131 5618174\C,-1.5944533817,0.7569085433,-0.1011390125\H,1.1170983461,-2.4 920366623,-0.8268051312\H,2.1601682015,0.1466115346,1.5244769048\H,-0. 2980561697,2.2096915436,0.7931119825\H,-1.6050380759,2.8745093116,-0.2 313634282\H,-0.1599039303,2.1012161226,-0.9640537477\\Version=IA64L-G0 3RevC.02\State=1-A\HF=-796.7833875\RMSD=4.124e-09\RMSF=5.281e-05\Dipol e=1.158413,0.1653933,0.225369\PG=C01 [X(C2H5O5P1)]\\@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 7 minutes 7.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 17:23:50 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16581.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19341. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------- Acetyl_phosphate_3527 --------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,0.8198189809,-0.5113778883,-0.0364041976 O,0,-0.7948785083,-0.3957496135,0.0185708488 O,0,1.0211572733,-2.103421759,0.0590488868 O,0,1.2057188078,-0.0219859107,1.4487985253 O,0,1.5050219302,0.1542973277,-1.1639894926 O,0,-2.7777863694,0.5961102699,-0.1565660979 C,0,-0.8697829772,2.0758704498,-0.1315618174 C,0,-1.5944533817,0.7569085433,-0.1011390125 H,0,1.1170983461,-2.4920366623,-0.8268051312 H,0,2.1601682015,0.1466115346,1.5244769048 H,0,-0.2980561697,2.2096915436,0.7931119825 H,0,-1.6050380759,2.8745093116,-0.2313634282 H,0,-0.1599039303,2.1012161226,-0.9640537477 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619765 0.000000 3 O 1.607561 2.493144 0.000000 4 O 1.610668 2.487497 2.509550 0.000000 5 O 1.477862 2.643963 2.612899 2.635777 0.000000 6 O 3.766130 2.224046 4.665398 4.339073 4.421826 7 C 3.091547 2.477308 4.591130 3.347573 3.224601 8 C 2.727903 1.407932 3.879248 3.293926 3.331597 9 H 2.153165 2.960530 0.972092 3.359669 2.695786 10 H 2.160055 3.360686 2.916758 0.972176 2.767151 11 H 3.056462 2.763163 4.569696 2.769774 3.362437 12 H 4.169193 3.378375 5.635693 4.371840 4.235778 13 H 2.940415 2.757459 4.485602 3.492101 2.569522 6 7 8 9 10 6 O 0.000000 7 C 2.414703 0.000000 8 C 1.195494 1.505235 0.000000 9 H 5.015576 5.029596 4.293571 0.000000 10 H 5.235585 3.955390 4.136698 3.684968 0.000000 11 H 3.107184 1.095354 2.142641 5.170401 3.291513 12 H 2.563598 1.090130 2.121628 6.046850 4.970028 13 H 3.125810 1.094355 2.147025 4.769438 3.923774 11 12 13 11 H 0.000000 12 H 1.788780 0.000000 13 H 1.765923 1.795336 0.000000 Framework group C1[X(C2H5O5P)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.961920 0.032987 -0.092505 2 8 0 -0.434086 -0.771170 0.075235 3 8 0 2.025680 -1.169272 -0.007421 4 8 0 1.090789 0.715373 1.360764 5 8 0 1.091298 0.920611 -1.267010 6 8 0 -2.638335 -1.064787 0.037051 7 6 0 -1.889262 1.228033 -0.075456 8 6 0 -1.747413 -0.268122 0.008989 9 1 0 2.272492 -1.474180 -0.896847 10 1 0 1.789347 1.391447 1.368928 11 1 0 -1.439380 1.696555 0.806528 12 1 0 -2.949962 1.474605 -0.125467 13 1 0 -1.364014 1.611254 -0.955723 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1277569 1.2400316 1.1244247 107 basis functions, 168 primitive gaussians, 107 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.8852479366 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -792.098457255 A.U. after 12 cycles Convg = 0.5414D-08 -V/T = 2.0093 S**2 = 0.0000 NROrb= 107 NOA= 36 NOB= 36 NVA= 71 NVB= 71 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 436.3907 Anisotropy = 204.7205 XX= 360.9765 YX= 16.2013 ZX= 8.9671 XY= -21.5458 YY= 456.7350 ZY= -98.9557 XZ= -15.5605 YZ= -95.5084 ZZ= 491.4605 Eigenvalues: 359.8523 376.4487 572.8710 2 O Isotropic = 129.7256 Anisotropy = 81.3822 XX= 135.1214 YX= -97.3035 ZX= 7.1658 XY= -44.4220 YY= 78.9248 ZY= 4.0458 XZ= -11.3683 YZ= -1.2035 ZZ= 175.1307 Eigenvalues: 30.7930 174.4035 183.9805 3 O Isotropic = 257.5874 Anisotropy = 98.6810 XX= 261.0257 YX= -36.7629 ZX= -3.6066 XY= -45.2110 YY= 293.1061 ZY= -2.6624 XZ= 15.2230 YZ= -26.9270 ZZ= 218.6305 Eigenvalues: 215.6332 233.7543 323.3747 4 O Isotropic = 262.3486 Anisotropy = 90.0138 XX= 234.1981 YX= 1.6406 ZX= 2.9061 XY= 0.1993 YY= 240.4911 ZY= 12.7500 XZ= 20.7576 YZ= 39.4890 ZZ= 312.3565 Eigenvalues: 229.5635 235.1245 322.3578 5 O Isotropic = 195.5421 Anisotropy = 78.6203 XX= 170.9297 YX= 0.5533 ZX= -6.9364 XY= 9.0372 YY= 190.7063 ZY= -32.9145 XZ= 2.7603 YZ= -39.0660 ZZ= 224.9902 Eigenvalues: 166.1037 172.5669 247.9556 6 O Isotropic = -123.8297 Anisotropy = 614.9299 XX= -437.8695 YX= -87.1413 ZX= -8.7016 XY= -16.1714 YY= -217.8654 ZY= 28.1888 XZ= -15.0442 YZ= 28.1521 ZZ= 284.2458 Eigenvalues: -449.4353 -208.1774 286.1235 7 C Isotropic = 184.2107 Anisotropy = 38.5360 XX= 180.8857 YX= -7.5173 ZX= 0.3253 XY= -14.2633 YY= 205.6740 ZY= -2.2814 XZ= 1.7373 YZ= -1.8975 ZZ= 166.0726 Eigenvalues: 165.9451 176.7857 209.9014 8 C Isotropic = 61.2218 Anisotropy = 100.7963 XX= 19.7288 YX= 97.3405 ZX= -7.0271 XY= 68.7217 YY= 64.9836 ZY= 3.8600 XZ= -6.2141 YZ= 5.3761 ZZ= 98.9532 Eigenvalues: -44.1573 99.4035 128.4194 9 H Isotropic = 28.8817 Anisotropy = 17.6824 XX= 26.9022 YX= -4.9456 ZX= -5.2219 XY= -5.1867 YY= 27.6125 ZY= 6.4863 XZ= -5.4683 YZ= 6.5927 ZZ= 32.1306 Eigenvalues: 22.0818 23.8934 40.6700 10 H Isotropic = 28.9971 Anisotropy = 18.2651 XX= 30.3934 YX= 8.3506 ZX= 3.3522 XY= 8.0639 YY= 31.4164 ZY= 4.6856 XZ= 3.4940 YZ= 4.5664 ZZ= 25.1813 Eigenvalues: 22.2346 23.5828 41.1738 11 H Isotropic = 29.4155 Anisotropy = 6.3623 XX= 29.4715 YX= -0.7025 ZX= 1.7010 XY= -0.2784 YY= 29.7580 ZY= 4.3460 XZ= 1.9334 YZ= 3.7725 ZZ= 29.0171 Eigenvalues: 24.7127 29.8768 33.6570 12 H Isotropic = 29.9034 Anisotropy = 11.0070 XX= 35.4100 YX= -2.5514 ZX= 0.3926 XY= -5.0537 YY= 29.1628 ZY= -0.3127 XZ= 0.7339 YZ= -0.3058 ZZ= 25.1373 Eigenvalues: 25.1027 27.3660 37.2414 13 H Isotropic = 28.8811 Anisotropy = 6.3875 XX= 29.9177 YX= -0.8641 ZX= -2.5060 XY= -0.2557 YY= 27.9991 ZY= -4.2724 XZ= -2.1442 YZ= -3.9633 ZZ= 28.7265 Eigenvalues: 23.5873 29.9165 33.1394 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.94705 -19.17964 -19.17043 -19.16465 -19.13083 Alpha occ. eigenvalues -- -19.09046 -10.33517 -10.19989 -6.73933 -4.87202 Alpha occ. eigenvalues -- -4.87173 -4.87083 -1.16110 -1.12630 -1.07753 Alpha occ. eigenvalues -- -1.06855 -1.00654 -0.79339 -0.70497 -0.61263 Alpha occ. eigenvalues -- -0.57949 -0.53651 -0.50051 -0.48407 -0.47230 Alpha occ. eigenvalues -- -0.44736 -0.43788 -0.41552 -0.40376 -0.38703 Alpha occ. eigenvalues -- -0.37384 -0.37147 -0.34995 -0.31255 -0.31004 Alpha occ. eigenvalues -- -0.29833 Alpha virt. eigenvalues -- 0.00003 0.05401 0.10083 0.12513 0.13909 Alpha virt. eigenvalues -- 0.15247 0.16290 0.17716 0.19948 0.20293 Alpha virt. eigenvalues -- 0.25379 0.34046 0.38951 0.45194 0.47763 Alpha virt. eigenvalues -- 0.50685 0.52514 0.63098 0.64542 0.69746 Alpha virt. eigenvalues -- 0.75109 0.79433 0.80527 0.83749 0.89368 Alpha virt. eigenvalues -- 0.92561 0.93541 0.99345 1.03711 1.04499 Alpha virt. eigenvalues -- 1.05764 1.08319 1.09446 1.32761 1.46771 Alpha virt. eigenvalues -- 1.49134 1.50687 1.51197 1.54206 1.55537 Alpha virt. eigenvalues -- 1.58547 1.59865 1.61728 1.62330 1.67897 Alpha virt. eigenvalues -- 1.70418 1.71020 1.79916 1.89084 1.99004 Alpha virt. eigenvalues -- 2.00736 2.02384 2.06289 2.06549 2.14667 Alpha virt. eigenvalues -- 2.19511 2.22929 2.29596 2.34301 2.50717 Alpha virt. eigenvalues -- 2.65582 2.67317 2.73921 2.76272 2.88249 Alpha virt. eigenvalues -- 3.00535 3.03093 3.09117 3.18593 3.30083 Alpha virt. eigenvalues -- 3.43880 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.199939 2 O -0.589861 3 O -0.490150 4 O -0.497588 5 O -0.505494 6 O -0.434572 7 C -0.540138 8 C 0.641983 9 H 0.301485 10 H 0.301178 11 H 0.199440 12 H 0.197986 13 H 0.215793 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.199939 2 O -0.589861 3 O -0.188665 4 O -0.196411 5 O -0.505494 6 O -0.434572 7 C 0.073081 8 C 0.641983 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1087.8035 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3508 Y= 2.2829 Z= 0.1221 Tot= 3.2791 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C2H5O5P1\MILO\03-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Acetyl_phosphate_3527 \\0,1\P,0,0.8198189809,-0.5113778883,-0.0364041976\O,0,-0.7948785083,- 0.3957496135,0.0185708488\O,0,1.0211572733,-2.103421759,0.0590488868\O ,0,1.2057188078,-0.0219859107,1.4487985253\O,0,1.5050219302,0.15429732 77,-1.1639894926\O,0,-2.7777863694,0.5961102699,-0.1565660979\C,0,-0.8 697829772,2.0758704498,-0.1315618174\C,0,-1.5944533817,0.7569085433,-0 .1011390125\H,0,1.1170983461,-2.4920366623,-0.8268051312\H,0,2.1601682 015,0.1466115346,1.5244769048\H,0,-0.2980561697,2.2096915436,0.7931119 825\H,0,-1.6050380759,2.8745093116,-0.2313634282\H,0,-0.1599039303,2.1 012161226,-0.9640537477\\Version=IA64L-G03RevC.02\State=1-A\HF=-792.09 84573\RMSD=5.414e-09\Dipole=1.2627602,0.2256607,0.1374509\PG=C01 [X(C2 H5O5P1)]\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 20.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 17:24:11 2006.