Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16964.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16965. 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) --------------------------------- --------------------------------------------- 1_amino_1_phenylmethyl_phosphonic_acid_675736 --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.1719 -3.449 -0.4591 H 0.256 -3.4903 -0.4478 H -3.3476 -1.3244 -0.4826 H 1.5019 -1.4419 -0.4435 H -2.1182 0.7419 -0.505 H 0.009 1.9297 -0.9752 H 1.6473 0.813 -2.1538 H 2.2576 2.0218 -1.2224 H 1.8023 0.8422 2.6908 H -0.3995 2.0971 2.6506 C -1.6456 -2.5723 -0.4668 C -0.2407 -2.5967 -0.4589 C -2.3253 -1.3419 -0.483 C 0.481 -1.3889 -0.462 C -1.5959 -0.1376 -0.496 C -0.1783 -0.1347 -0.4835 C 0.579 1.1517 -0.4599 N 1.8564 1.0817 -1.1898 O 1.5486 2.9368 1.1125 O 1.6328 0.7162 1.8367 O -0.3974 1.8695 1.8002 P 0.8488 1.6762 1.0985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0226 estimate D2E/DX2 ! ! R2 R(2,12) 1.0224 estimate D2E/DX2 ! ! R3 R(3,13) 1.0224 estimate D2E/DX2 ! ! R4 R(4,14) 1.0224 estimate D2E/DX2 ! ! R5 R(5,15) 1.0229 estimate D2E/DX2 ! ! R6 R(6,17) 1.0935 estimate D2E/DX2 ! ! R7 R(7,18) 1.0224 estimate D2E/DX2 ! ! R8 R(8,18) 1.0226 estimate D2E/DX2 ! ! R9 R(9,20) 0.8798 estimate D2E/DX2 ! ! R10 R(10,21) 0.8803 estimate D2E/DX2 ! ! R11 R(11,12) 1.4051 estimate D2E/DX2 ! ! R12 R(11,13) 1.4058 estimate D2E/DX2 ! ! R13 R(12,14) 1.407 estimate D2E/DX2 ! ! R14 R(13,15) 1.408 estimate D2E/DX2 ! ! R15 R(14,16) 1.4171 estimate D2E/DX2 ! ! R16 R(15,16) 1.4177 estimate D2E/DX2 ! ! R17 R(16,17) 1.4929 estimate D2E/DX2 ! ! R18 R(17,18) 1.4729 estimate D2E/DX2 ! ! R19 R(17,22) 1.6663 estimate D2E/DX2 ! ! R20 R(19,22) 1.4419 estimate D2E/DX2 ! ! R21 R(20,22) 1.4426 estimate D2E/DX2 ! ! R22 R(21,22) 1.4432 estimate D2E/DX2 ! ! A1 A(1,11,12) 119.9779 estimate D2E/DX2 ! ! A2 A(1,11,13) 120.1082 estimate D2E/DX2 ! ! A3 A(12,11,13) 119.9138 estimate D2E/DX2 ! ! A4 A(2,12,11) 120.0637 estimate D2E/DX2 ! ! A5 A(2,12,14) 120.0727 estimate D2E/DX2 ! ! A6 A(11,12,14) 119.8633 estimate D2E/DX2 ! ! A7 A(3,13,11) 119.8954 estimate D2E/DX2 ! ! A8 A(3,13,15) 120.2198 estimate D2E/DX2 ! ! A9 A(11,13,15) 119.8845 estimate D2E/DX2 ! ! A10 A(4,14,12) 117.8802 estimate D2E/DX2 ! ! A11 A(4,14,16) 120.7104 estimate D2E/DX2 ! ! A12 A(12,14,16) 121.4087 estimate D2E/DX2 ! ! A13 A(5,15,13) 118.0967 estimate D2E/DX2 ! ! A14 A(5,15,16) 120.5897 estimate D2E/DX2 ! ! A15 A(13,15,16) 121.3106 estimate D2E/DX2 ! ! A16 A(14,16,15) 117.6166 estimate D2E/DX2 ! ! A17 A(14,16,17) 121.7604 estimate D2E/DX2 ! ! A18 A(15,16,17) 120.6061 estimate D2E/DX2 ! ! A19 A(6,17,16) 109.9493 estimate D2E/DX2 ! ! A20 A(6,17,18) 104.6177 estimate D2E/DX2 ! ! A21 A(6,17,22) 107.5285 estimate D2E/DX2 ! ! A22 A(16,17,18) 113.0256 estimate D2E/DX2 ! ! A23 A(16,17,22) 111.601 estimate D2E/DX2 ! ! A24 A(18,17,22) 109.7553 estimate D2E/DX2 ! ! A25 A(7,18,8) 106.9651 estimate D2E/DX2 ! ! A26 A(7,18,17) 107.6005 estimate D2E/DX2 ! ! A27 A(8,18,17) 108.201 estimate D2E/DX2 ! ! A28 A(9,20,22) 120.4069 estimate D2E/DX2 ! ! A29 A(10,21,22) 120.4227 estimate D2E/DX2 ! ! A30 A(17,22,19) 111.2761 estimate D2E/DX2 ! ! A31 A(17,22,20) 110.9223 estimate D2E/DX2 ! ! A32 A(17,22,21) 110.9211 estimate D2E/DX2 ! ! A33 A(19,22,20) 108.2437 estimate D2E/DX2 ! ! A34 A(19,22,21) 107.2939 estimate D2E/DX2 ! ! A35 A(20,22,21) 108.0355 estimate D2E/DX2 ! ! D1 D(1,11,12,2) 0.1516 estimate D2E/DX2 ! ! D2 D(1,11,12,14) -179.6466 estimate D2E/DX2 ! ! D3 D(13,11,12,2) -179.9558 estimate D2E/DX2 ! ! D4 D(13,11,12,14) 0.2459 estimate D2E/DX2 ! ! D5 D(1,11,13,3) 0.2896 estimate D2E/DX2 ! ! D6 D(1,11,13,15) -179.8852 estimate D2E/DX2 ! ! D7 D(12,11,13,3) -179.6028 estimate D2E/DX2 ! ! D8 D(12,11,13,15) 0.2225 estimate D2E/DX2 ! ! D9 D(2,12,14,4) -0.594 estimate D2E/DX2 ! ! D10 D(2,12,14,16) 179.7042 estimate D2E/DX2 ! ! D11 D(11,12,14,4) 179.2042 estimate D2E/DX2 ! ! D12 D(11,12,14,16) -0.4975 estimate D2E/DX2 ! ! D13 D(3,13,15,5) -0.0068 estimate D2E/DX2 ! ! D14 D(3,13,15,16) 179.369 estimate D2E/DX2 ! ! D15 D(11,13,15,5) -179.8315 estimate D2E/DX2 ! ! D16 D(11,13,15,16) -0.4556 estimate D2E/DX2 ! ! D17 D(4,14,16,15) -179.4258 estimate D2E/DX2 ! ! D18 D(4,14,16,17) -0.9142 estimate D2E/DX2 ! ! D19 D(12,14,16,15) 0.2675 estimate D2E/DX2 ! ! D20 D(12,14,16,17) 178.7792 estimate D2E/DX2 ! ! D21 D(5,15,16,14) 179.5701 estimate D2E/DX2 ! ! D22 D(5,15,16,17) 1.0405 estimate D2E/DX2 ! ! D23 D(13,15,16,14) 0.2097 estimate D2E/DX2 ! ! D24 D(13,15,16,17) -178.3199 estimate D2E/DX2 ! ! D25 D(14,16,17,6) 151.1108 estimate D2E/DX2 ! ! D26 D(14,16,17,18) 34.6247 estimate D2E/DX2 ! ! D27 D(14,16,17,22) -89.6587 estimate D2E/DX2 ! ! D28 D(15,16,17,6) -30.4215 estimate D2E/DX2 ! ! D29 D(15,16,17,18) -146.9076 estimate D2E/DX2 ! ! D30 D(15,16,17,22) 88.8091 estimate D2E/DX2 ! ! D31 D(6,17,18,7) -61.4878 estimate D2E/DX2 ! ! D32 D(6,17,18,8) 53.7609 estimate D2E/DX2 ! ! D33 D(16,17,18,7) 58.1141 estimate D2E/DX2 ! ! D34 D(16,17,18,8) 173.3627 estimate D2E/DX2 ! ! D35 D(22,17,18,7) -176.5996 estimate D2E/DX2 ! ! D36 D(22,17,18,8) -61.351 estimate D2E/DX2 ! ! D37 D(6,17,22,19) -57.7808 estimate D2E/DX2 ! ! D38 D(6,17,22,20) -178.3477 estimate D2E/DX2 ! ! D39 D(6,17,22,21) 61.5857 estimate D2E/DX2 ! ! D40 D(16,17,22,19) -178.4372 estimate D2E/DX2 ! ! D41 D(16,17,22,20) 60.9959 estimate D2E/DX2 ! ! D42 D(16,17,22,21) -59.0706 estimate D2E/DX2 ! ! D43 D(18,17,22,19) 55.4627 estimate D2E/DX2 ! ! D44 D(18,17,22,20) -65.1042 estimate D2E/DX2 ! ! D45 D(18,17,22,21) 174.8292 estimate D2E/DX2 ! ! D46 D(9,20,22,17) -175.8139 estimate D2E/DX2 ! ! D47 D(9,20,22,19) 61.8384 estimate D2E/DX2 ! ! D48 D(9,20,22,21) -54.043 estimate D2E/DX2 ! ! D49 D(10,21,22,17) 176.1345 estimate D2E/DX2 ! ! D50 D(10,21,22,19) -62.1374 estimate D2E/DX2 ! ! D51 D(10,21,22,20) 54.3629 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 118 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.428278 0.000000 3 H 2.428322 4.204553 0.000000 4 H 4.186347 2.397546 4.851081 0.000000 5 H 4.191495 4.853001 2.404480 4.228225 0.000000 6 H 5.826929 5.451198 4.700913 3.725472 2.481318 7 H 5.968496 4.833688 5.684225 2.833874 4.111276 8 H 7.080448 5.915205 6.569827 3.629736 4.615239 9 H 6.643082 5.568879 6.425426 3.889883 5.059004 10 H 6.600823 6.422523 5.496808 5.070828 3.840353 11 C 1.022572 2.111674 2.110523 3.344414 3.347944 12 C 2.110912 1.022426 3.357400 2.090563 3.830585 13 C 2.112812 3.358567 1.022450 3.828710 2.094182 14 C 3.358854 2.113459 3.829199 1.022442 3.361250 15 C 3.361325 3.830464 2.115922 3.361595 1.022936 16 C 3.867767 3.383776 3.385240 2.129189 2.128873 17 C 5.360400 4.653240 4.642173 2.752957 2.728527 18 N 6.106420 4.900513 5.776769 2.655408 4.047451 19 O 7.555825 6.738914 6.683932 4.647185 4.569389 20 O 6.090594 4.980880 5.860681 3.142267 4.422015 21 O 6.044810 5.848751 4.910789 4.427968 3.089754 22 P 6.149668 5.425420 5.395670 3.539329 3.499603 6 7 8 9 10 6 H 0.000000 7 H 2.306544 0.000000 8 H 2.264021 1.643523 0.000000 9 H 4.223522 4.847167 4.112407 0.000000 10 H 3.652577 5.377784 4.697444 2.534623 0.000000 11 C 4.823295 5.014919 6.075496 5.789410 5.751021 12 C 4.562588 4.250092 5.306126 5.091217 5.632581 13 C 4.049023 4.818373 5.732727 5.646271 5.035363 14 C 3.391057 3.011778 3.920126 4.082130 4.755602 15 C 2.660651 3.764344 4.476620 4.760616 4.040588 16 C 2.130398 2.649689 3.336177 3.866948 3.853887 17 C 1.093489 2.031078 2.038671 3.393989 3.395063 18 N 2.044026 1.022359 1.022650 3.888360 4.568238 19 O 2.782644 3.897305 2.606082 2.634909 2.620294 20 O 3.466423 3.991700 3.384237 0.879826 2.588351 21 O 2.805643 4.575053 4.025957 2.585961 0.880333 22 P 2.251612 3.458348 2.736920 2.034733 2.035786 11 12 13 14 15 11 C 0.000000 12 C 1.405134 0.000000 13 C 1.405752 2.433241 0.000000 14 C 2.433698 1.406997 2.806772 0.000000 15 C 2.435382 2.808045 1.408024 2.424958 0.000000 16 C 2.845196 2.462914 2.463116 1.417094 1.417658 17 C 4.337865 3.836979 3.827993 2.542490 2.528594 18 N 5.112578 4.296821 4.884672 2.919809 3.726450 19 O 6.561043 6.024161 5.988322 4.725516 4.682637 20 O 5.183459 4.444670 5.028254 3.322967 4.073692 21 O 5.140708 5.007497 4.386672 4.062795 3.276795 22 P 5.169328 4.676556 4.656714 3.459086 3.436402 16 17 18 19 20 16 C 0.000000 17 C 1.492945 0.000000 18 N 2.473559 1.472890 0.000000 19 O 3.868270 2.568881 2.972662 0.000000 20 O 3.063893 2.564084 3.056679 2.337225 0.000000 21 O 3.046327 2.564497 3.826270 2.323570 2.335197 22 P 2.614769 1.666284 2.570020 1.441884 1.442635 21 22 21 O 0.000000 22 P 1.443178 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.445625 -0.493784 0.645106 2 1 0 3.268316 1.410535 1.585342 3 1 0 3.335124 -1.928649 -0.968802 4 1 0 1.006116 1.874318 0.940687 5 1 0 1.075665 -1.466997 -1.649423 6 1 0 -0.776932 0.171224 -1.852046 7 1 0 -0.303971 2.403577 -1.515815 8 1 0 -1.885999 2.049525 -1.245625 9 1 0 -2.016812 -0.246357 2.163731 10 1 0 -1.914823 -2.258781 0.626180 11 6 0 3.484042 -0.295275 0.359438 12 6 0 2.802744 0.806004 0.904799 13 6 0 2.841208 -1.123839 -0.576716 14 6 0 1.477177 1.072566 0.515620 15 6 0 1.517914 -0.844732 -0.968540 16 6 0 0.806895 0.257080 -0.429822 17 6 0 -0.608240 0.516743 -0.828387 18 7 0 -0.944069 1.950489 -0.859915 19 8 0 -3.044020 -0.064980 -0.255916 20 8 0 -1.547331 0.139566 1.527536 21 8 0 -1.450435 -1.715397 0.112309 22 15 0 -1.681333 -0.291522 0.157353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7391759 0.5685667 0.5266430 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 872.1078015002 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.464920733 A.U. after 15 cycles Convg = 0.7471D-08 -V/T = 2.0047 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.16851 -19.17679 -19.17257 -19.04142 -14.32171 Alpha occ. eigenvalues -- -10.21924 -10.20380 -10.18759 -10.18622 -10.18486 Alpha occ. eigenvalues -- -10.18432 -10.18312 -6.63408 -4.79879 -4.79549 Alpha occ. eigenvalues -- -4.79317 -1.15500 -1.09056 -0.93395 -0.89747 Alpha occ. eigenvalues -- -0.84528 -0.77123 -0.74627 -0.72011 -0.65619 Alpha occ. eigenvalues -- -0.63999 -0.61227 -0.59276 -0.53131 -0.50319 Alpha occ. eigenvalues -- -0.48365 -0.47617 -0.46900 -0.44517 -0.42934 Alpha occ. eigenvalues -- -0.42634 -0.42227 -0.41709 -0.40774 -0.36758 Alpha occ. eigenvalues -- -0.35744 -0.35264 -0.34751 -0.31338 -0.26114 Alpha occ. eigenvalues -- -0.24857 -0.24734 -0.23912 -0.23022 Alpha virt. eigenvalues -- -0.00800 -0.00426 0.04958 0.06562 0.10977 Alpha virt. eigenvalues -- 0.11438 0.12827 0.15105 0.15947 0.16647 Alpha virt. eigenvalues -- 0.17542 0.17979 0.18466 0.20753 0.21487 Alpha virt. eigenvalues -- 0.24210 0.25195 0.25833 0.28634 0.30276 Alpha virt. eigenvalues -- 0.30493 0.33211 0.34551 0.38935 0.40691 Alpha virt. eigenvalues -- 0.43283 0.44079 0.47589 0.53333 0.53495 Alpha virt. eigenvalues -- 0.54109 0.55166 0.58020 0.59339 0.59750 Alpha virt. eigenvalues -- 0.60120 0.60704 0.62222 0.62505 0.63692 Alpha virt. eigenvalues -- 0.65807 0.66416 0.70215 0.71674 0.74366 Alpha virt. eigenvalues -- 0.79136 0.80907 0.81923 0.83178 0.83860 Alpha virt. eigenvalues -- 0.84731 0.86380 0.88361 0.88895 0.89327 Alpha virt. eigenvalues -- 0.91077 0.92681 0.94189 0.95171 0.95693 Alpha virt. eigenvalues -- 0.95938 0.96984 0.98424 0.99559 1.00175 Alpha virt. eigenvalues -- 1.04973 1.05950 1.07361 1.08621 1.09972 Alpha virt. eigenvalues -- 1.10622 1.15023 1.16004 1.17814 1.21880 Alpha virt. eigenvalues -- 1.22707 1.24887 1.28535 1.29396 1.32974 Alpha virt. eigenvalues -- 1.33265 1.36077 1.38435 1.40843 1.42985 Alpha virt. eigenvalues -- 1.47049 1.47661 1.48682 1.49306 1.49970 Alpha virt. eigenvalues -- 1.51032 1.60544 1.65298 1.69320 1.71983 Alpha virt. eigenvalues -- 1.77209 1.78551 1.79827 1.81233 1.83777 Alpha virt. eigenvalues -- 1.86368 1.88595 1.89702 1.92252 1.94332 Alpha virt. eigenvalues -- 1.95093 1.97702 1.99855 2.02511 2.04880 Alpha virt. eigenvalues -- 2.05798 2.07144 2.12141 2.13634 2.15264 Alpha virt. eigenvalues -- 2.16806 2.17402 2.25872 2.26148 2.26713 Alpha virt. eigenvalues -- 2.28446 2.29775 2.30592 2.34819 2.39757 Alpha virt. eigenvalues -- 2.46163 2.48576 2.54803 2.60861 2.61195 Alpha virt. eigenvalues -- 2.62562 2.63507 2.71627 2.74158 2.74306 Alpha virt. eigenvalues -- 2.75759 2.77881 2.80429 2.87569 2.88097 Alpha virt. eigenvalues -- 2.97767 3.05376 3.41834 3.48444 3.77896 Alpha virt. eigenvalues -- 3.88642 3.89622 4.04938 4.09971 4.13027 Alpha virt. eigenvalues -- 4.20598 4.32596 4.34834 4.47333 4.71411 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.125525 2 H 0.129049 3 H 0.127706 4 H 0.153247 5 H 0.126621 6 H 0.192836 7 H 0.303920 8 H 0.329833 9 H 0.437804 10 H 0.439672 11 C -0.126327 12 C -0.123102 13 C -0.122728 14 C -0.154407 15 C -0.166842 16 C 0.087863 17 C -0.202058 18 N -0.731321 19 O -0.568474 20 O -0.513176 21 O -0.516310 22 P 0.770670 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000802 12 C 0.005948 13 C 0.004978 14 C -0.001160 15 C -0.040221 16 C 0.087863 17 C -0.009222 18 N -0.097569 19 O -0.568474 20 O -0.075373 21 O -0.076638 22 P 0.770670 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2249.4104 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5706 Y= -1.9983 Z= 1.2047 Tot= 3.4717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.199242570 RMS 0.036192475 Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00728 0.00859 0.01453 0.01876 0.01915 Eigenvalues --- 0.01930 0.01968 0.01997 0.02007 0.02010 Eigenvalues --- 0.02017 0.02933 0.04721 0.05162 0.05487 Eigenvalues --- 0.05495 0.06288 0.06930 0.09250 0.09653 Eigenvalues --- 0.15889 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17920 0.19060 0.21357 0.22000 0.22000 Eigenvalues --- 0.22487 0.23460 0.24991 0.33129 0.34413 Eigenvalues --- 0.35397 0.40067 0.40133 0.40274 0.43239 Eigenvalues --- 0.43873 0.43918 0.43930 0.43950 0.43951 Eigenvalues --- 0.43953 0.43964 0.43977 0.44396 0.44676 Eigenvalues --- 0.76852 0.77021 0.99051 0.99305 0.99657 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=8.101D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.314D-01. Angle between NR and scaled steps= 34.79 degrees. Angle between quadratic step and forces= 14.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04395418 RMS(Int)= 0.00049211 Iteration 2 RMS(Cart)= 0.00085705 RMS(Int)= 0.00018092 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00018092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93238 0.05312 0.00000 0.05472 0.05472 1.98710 R2 1.93211 0.05275 0.00000 0.05433 0.05433 1.98644 R3 1.93215 0.05277 0.00000 0.05435 0.05435 1.98650 R4 1.93214 0.05237 0.00000 0.05394 0.05394 1.98607 R5 1.93307 0.05306 0.00000 0.05469 0.05469 1.98776 R6 2.06639 0.00588 0.00000 0.00672 0.00672 2.07311 R7 1.93198 -0.00277 0.00000 -0.00286 -0.00286 1.92912 R8 1.93253 -0.00325 0.00000 -0.00335 -0.00335 1.92917 R9 1.66263 0.11412 0.00000 0.08768 0.08768 1.75031 R10 1.66359 0.11336 0.00000 0.08721 0.08721 1.75080 R11 2.65532 -0.00754 0.00000 -0.00761 -0.00761 2.64770 R12 2.65649 -0.00833 0.00000 -0.00845 -0.00846 2.64803 R13 2.65884 -0.00939 0.00000 -0.00959 -0.00959 2.64925 R14 2.66078 -0.01090 0.00000 -0.01121 -0.01121 2.64957 R15 2.67792 -0.01395 0.00000 -0.01459 -0.01458 2.66334 R16 2.67899 -0.01366 0.00000 -0.01432 -0.01432 2.66466 R17 2.82126 0.01843 0.00000 0.02137 0.02137 2.84262 R18 2.78336 0.00786 0.00000 0.00888 0.00888 2.79224 R19 3.14882 0.09325 0.00000 0.09983 0.09983 3.24865 R20 2.72477 0.08877 0.00000 0.05810 0.05810 2.78286 R21 2.72618 0.19729 0.00000 0.12942 0.12942 2.85560 R22 2.72721 0.19924 0.00000 0.13092 0.13092 2.85813 A1 2.09401 0.00145 0.00000 0.00185 0.00185 2.09586 A2 2.09628 0.00078 0.00000 0.00088 0.00088 2.09717 A3 2.09289 -0.00223 0.00000 -0.00273 -0.00274 2.09015 A4 2.09551 0.00019 0.00000 0.00027 0.00028 2.09578 A5 2.09566 -0.00182 0.00000 -0.00264 -0.00264 2.09303 A6 2.09201 0.00163 0.00000 0.00236 0.00236 2.09437 A7 2.09257 0.00084 0.00000 0.00122 0.00122 2.09379 A8 2.09823 -0.00165 0.00000 -0.00239 -0.00239 2.09585 A9 2.09238 0.00081 0.00000 0.00117 0.00117 2.09355 A10 2.05740 0.00668 0.00000 0.00946 0.00946 2.06686 A11 2.10679 -0.00308 0.00000 -0.00466 -0.00466 2.10214 A12 2.11898 -0.00360 0.00000 -0.00480 -0.00480 2.11418 A13 2.06118 0.00410 0.00000 0.00586 0.00586 2.06703 A14 2.10469 -0.00208 0.00000 -0.00308 -0.00308 2.10161 A15 2.11727 -0.00201 0.00000 -0.00278 -0.00277 2.11450 A16 2.05280 0.00541 0.00000 0.00677 0.00678 2.05958 A17 2.12512 -0.00434 0.00000 -0.00548 -0.00548 2.11964 A18 2.10497 -0.00107 0.00000 -0.00130 -0.00130 2.10367 A19 1.91898 -0.00536 0.00000 -0.00758 -0.00751 1.91147 A20 1.82592 0.01377 0.00000 0.02094 0.02089 1.84681 A21 1.87673 -0.00802 0.00000 -0.01227 -0.01219 1.86454 A22 1.97267 -0.00747 0.00000 -0.01038 -0.01030 1.96237 A23 1.94781 0.01666 0.00000 0.02262 0.02262 1.97043 A24 1.91559 -0.01013 0.00000 -0.01401 -0.01396 1.90163 A25 1.86689 0.00138 0.00000 0.00227 0.00227 1.86916 A26 1.87798 0.00032 0.00000 0.00058 0.00058 1.87856 A27 1.88846 -0.00050 0.00000 -0.00061 -0.00061 1.88785 A28 2.10150 0.00544 0.00000 0.00786 0.00786 2.10936 A29 2.10177 0.00466 0.00000 0.00674 0.00674 2.10852 A30 1.94213 -0.00131 0.00000 -0.00219 -0.00182 1.94032 A31 1.93596 -0.02060 0.00000 -0.02984 -0.02995 1.90601 A32 1.93594 -0.02715 0.00000 -0.03854 -0.03865 1.89729 A33 1.88921 0.01645 0.00000 0.02530 0.02487 1.91408 A34 1.87263 0.01958 0.00000 0.02938 0.02894 1.90158 A35 1.88558 0.01576 0.00000 0.01983 0.01859 1.90417 D1 0.00265 -0.00006 0.00000 -0.00012 -0.00012 0.00253 D2 -3.13542 -0.00026 0.00000 -0.00047 -0.00047 -3.13589 D3 -3.14082 0.00012 0.00000 0.00021 0.00021 -3.14061 D4 0.00429 -0.00008 0.00000 -0.00014 -0.00014 0.00416 D5 0.00506 -0.00011 0.00000 -0.00021 -0.00021 0.00484 D6 -3.13959 0.00015 0.00000 0.00028 0.00028 -3.13931 D7 -3.13466 -0.00029 0.00000 -0.00054 -0.00054 -3.13520 D8 0.00388 -0.00003 0.00000 -0.00005 -0.00005 0.00383 D9 -0.01037 0.00022 0.00000 0.00040 0.00040 -0.00996 D10 3.13643 -0.00006 0.00000 -0.00010 -0.00011 3.13633 D11 3.12770 0.00042 0.00000 0.00076 0.00076 3.12846 D12 -0.00868 0.00014 0.00000 0.00025 0.00025 -0.00843 D13 -0.00012 0.00006 0.00000 0.00010 0.00010 -0.00002 D14 3.13058 0.00037 0.00000 0.00067 0.00067 3.13125 D15 -3.13865 -0.00021 0.00000 -0.00039 -0.00040 -3.13905 D16 -0.00795 0.00010 0.00000 0.00017 0.00017 -0.00778 D17 -3.13157 -0.00038 0.00000 -0.00070 -0.00070 -3.13227 D18 -0.01596 -0.00036 0.00000 -0.00064 -0.00064 -0.01659 D19 0.00467 -0.00007 0.00000 -0.00014 -0.00014 0.00453 D20 3.12029 -0.00004 0.00000 -0.00008 -0.00008 3.12021 D21 3.13409 0.00030 0.00000 0.00055 0.00055 3.13464 D22 0.01816 0.00033 0.00000 0.00056 0.00056 0.01872 D23 0.00366 -0.00006 0.00000 -0.00008 -0.00008 0.00358 D24 -3.11227 -0.00003 0.00000 -0.00008 -0.00008 -3.11235 D25 2.63738 0.00405 0.00000 0.00701 0.00701 2.64439 D26 0.60431 -0.00503 0.00000 -0.00777 -0.00780 0.59652 D27 -1.56484 0.00113 0.00000 0.00111 0.00114 -1.56370 D28 -0.53095 0.00418 0.00000 0.00719 0.00719 -0.52376 D29 -2.56402 -0.00491 0.00000 -0.00759 -0.00762 -2.57164 D30 1.55001 0.00125 0.00000 0.00129 0.00132 1.55133 D31 -1.07316 -0.00159 0.00000 -0.00253 -0.00256 -1.07572 D32 0.93830 -0.00007 0.00000 0.00011 0.00008 0.93838 D33 1.01428 -0.00337 0.00000 -0.00402 -0.00407 1.01021 D34 3.02575 -0.00185 0.00000 -0.00138 -0.00143 3.02432 D35 -3.08225 0.00515 0.00000 0.00719 0.00727 -3.07497 D36 -1.07078 0.00668 0.00000 0.00982 0.00991 -1.06087 D37 -1.00847 -0.00314 0.00000 -0.00539 -0.00545 -1.01391 D38 -3.11275 -0.00914 0.00000 -0.01574 -0.01547 -3.12822 D39 1.07487 0.00267 0.00000 0.00464 0.00430 1.07917 D40 -3.11432 -0.00137 0.00000 -0.00171 -0.00174 -3.11606 D41 1.06458 -0.00737 0.00000 -0.01206 -0.01176 1.05282 D42 -1.03098 0.00444 0.00000 0.00831 0.00801 -1.02297 D43 0.96801 0.00376 0.00000 0.00575 0.00579 0.97379 D44 -1.13628 -0.00224 0.00000 -0.00460 -0.00423 -1.14052 D45 3.05135 0.00957 0.00000 0.01577 0.01553 3.06688 D46 -3.06853 0.00839 0.00000 0.01208 0.01215 -3.05638 D47 1.07928 0.01217 0.00000 0.01694 0.01733 1.09661 D48 -0.94323 -0.02770 0.00000 -0.04118 -0.04164 -0.98487 D49 3.07413 -0.00661 0.00000 -0.00974 -0.00974 3.06439 D50 -1.08450 -0.01201 0.00000 -0.01679 -0.01729 -1.10179 D51 0.94881 0.02543 0.00000 0.03814 0.03863 0.98744 Item Value Threshold Converged? Maximum Force 0.199243 0.002500 NO RMS Force 0.036192 0.001667 NO Maximum Displacement 0.165739 0.010000 NO RMS Displacement 0.043775 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.455059 0.000000 3 H 2.454620 4.247307 0.000000 4 H 4.234309 2.426552 4.899361 0.000000 5 H 4.236060 4.899484 2.429885 4.263510 0.000000 6 H 5.848100 5.469944 4.709246 3.730300 2.468986 7 H 5.975852 4.820726 5.699330 2.798728 4.123495 8 H 7.096237 5.910306 6.589475 3.596525 4.624726 9 H 6.742034 5.631413 6.550970 3.946164 5.192769 10 H 6.692166 6.540641 5.551711 5.195676 3.890732 11 C 1.051529 2.131764 2.130753 3.368016 3.368827 12 C 2.132101 1.051177 3.376054 2.114834 3.848309 13 C 2.133034 3.376806 1.051210 3.848201 2.115820 14 C 3.379891 2.130853 3.848710 1.050984 3.378086 15 C 3.380262 3.847860 2.132720 3.377538 1.051877 16 C 3.882696 3.395933 3.397979 2.142886 2.143943 17 C 5.386647 4.670847 4.662147 2.752696 2.734577 18 N 6.121456 4.897218 5.795285 2.625482 4.058592 19 O 7.665283 6.830944 6.781769 4.706031 4.639503 20 O 6.157502 5.015026 5.945869 3.159508 4.508485 21 O 6.106310 5.926799 4.941057 4.504423 3.104454 22 P 6.237192 5.499041 5.473249 3.586925 3.555672 6 7 8 9 10 6 H 0.000000 7 H 2.331405 0.000000 8 H 2.287569 1.642259 0.000000 9 H 4.350919 4.934970 4.198644 0.000000 10 H 3.740226 5.498336 4.821564 2.727423 0.000000 11 C 4.816223 4.996053 6.063560 5.871896 5.825831 12 C 4.555943 4.224821 5.288450 5.160381 5.726213 13 C 4.040633 4.806709 5.726887 5.748100 5.097308 14 C 3.389976 2.991319 3.907379 4.166586 4.866632 15 C 2.657559 3.761933 4.479373 4.879807 4.117852 16 C 2.137532 2.648628 3.342090 3.985948 3.964527 17 C 1.097045 2.034520 2.041083 3.514433 3.508757 18 N 2.066466 1.020848 1.020875 3.977335 4.693292 19 O 2.839342 3.945716 2.635566 2.776292 2.765627 20 O 3.543451 4.032480 3.421368 0.926222 2.752830 21 O 2.845037 4.644300 4.097004 2.752075 0.926482 22 P 2.291493 3.499543 2.754534 2.139424 2.140394 11 12 13 14 15 11 C 0.000000 12 C 1.401104 0.000000 13 C 1.401276 2.423957 0.000000 14 C 2.427472 1.401921 2.797524 0.000000 15 C 2.427191 2.796695 1.402090 2.416813 0.000000 16 C 2.831168 2.448446 2.449424 1.409378 1.410080 17 C 4.335153 3.832315 3.825465 2.541886 2.531049 18 N 5.100061 4.279688 4.876777 2.907425 3.726535 19 O 6.641515 6.099612 6.068339 4.801969 4.765173 20 O 5.229052 4.478140 5.088022 3.366779 4.146652 21 O 5.180516 5.059722 4.415680 4.127427 3.315610 22 P 5.229839 4.733370 4.716784 3.519287 3.501031 16 17 18 19 20 16 C 0.000000 17 C 1.504251 0.000000 18 N 2.478418 1.477587 0.000000 19 O 3.956623 2.636789 3.023094 0.000000 20 O 3.137965 2.635910 3.097592 2.439287 0.000000 21 O 3.112186 2.628817 3.899044 2.429591 2.463083 22 P 2.688939 1.719110 2.605541 1.472628 1.511121 21 22 21 O 0.000000 22 P 1.512456 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.485355 -0.499734 0.672644 2 1 0 3.294228 1.444166 1.583569 3 1 0 3.363224 -1.971872 -0.939433 4 1 0 1.009489 1.906824 0.909725 5 1 0 1.084493 -1.506910 -1.643374 6 1 0 -0.744173 0.136899 -1.866454 7 1 0 -0.252499 2.392463 -1.540667 8 1 0 -1.839163 2.058015 -1.280553 9 1 0 -2.056425 -0.171897 2.270348 10 1 0 -1.942886 -2.360415 0.646671 11 6 0 3.498472 -0.297387 0.371261 12 6 0 2.818364 0.811293 0.892195 13 6 0 2.858048 -1.135890 -0.550881 14 6 0 1.500298 1.075482 0.494339 15 6 0 1.543039 -0.860447 -0.951805 16 6 0 0.840010 0.247557 -0.435664 17 6 0 -0.583167 0.508664 -0.846957 18 7 0 -0.902453 1.950728 -0.889083 19 8 0 -3.104108 -0.034531 -0.297002 20 8 0 -1.564400 0.201505 1.580152 21 8 0 -1.460090 -1.775411 0.114649 22 15 0 -1.727072 -0.287384 0.159585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6879679 0.5555803 0.5146539 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 857.7236623770 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.544838088 A.U. after 13 cycles Convg = 0.4523D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.096222054 RMS 0.017474284 Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00728 0.00859 0.01455 0.01876 0.01916 Eigenvalues --- 0.01930 0.01968 0.01997 0.02007 0.02010 Eigenvalues --- 0.02017 0.02933 0.04714 0.05172 0.05488 Eigenvalues --- 0.05495 0.06252 0.06970 0.09664 0.09853 Eigenvalues --- 0.15469 0.15974 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16094 Eigenvalues --- 0.17948 0.19040 0.21032 0.22000 0.22001 Eigenvalues --- 0.22450 0.23460 0.24991 0.33158 0.34413 Eigenvalues --- 0.35408 0.40032 0.40118 0.40296 0.43235 Eigenvalues --- 0.43886 0.43918 0.43936 0.43950 0.43952 Eigenvalues --- 0.43963 0.43971 0.44390 0.44675 0.45432 Eigenvalues --- 0.76931 0.78312 0.83886 0.99180 1.00244 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.95498 -0.95498 Cosine: 0.984 > 0.970 Length: 1.016 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.03715805 RMS(Int)= 0.00227226 Iteration 2 RMS(Cart)= 0.00313901 RMS(Int)= 0.00123624 Iteration 3 RMS(Cart)= 0.00001756 RMS(Int)= 0.00123622 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00123622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.98710 0.02682 0.03759 0.00380 0.04139 2.02849 R2 1.98644 0.02676 0.03732 0.00415 0.04147 2.02791 R3 1.98650 0.02675 0.03733 0.00410 0.04143 2.02793 R4 1.98607 0.02628 0.03705 0.00321 0.04026 2.02633 R5 1.98776 0.02688 0.03757 0.00408 0.04165 2.02941 R6 2.07311 0.00357 0.00462 0.00298 0.00759 2.08071 R7 1.92912 -0.00160 -0.00196 -0.00083 -0.00279 1.92633 R8 1.92917 -0.00163 -0.00230 -0.00017 -0.00248 1.92670 R9 1.75031 0.04421 0.06023 -0.01948 0.04075 1.79105 R10 1.75080 0.04401 0.05990 -0.01922 0.04069 1.79148 R11 2.64770 -0.00410 -0.00523 -0.00138 -0.00663 2.64108 R12 2.64803 -0.00436 -0.00581 -0.00103 -0.00686 2.64117 R13 2.64925 -0.00511 -0.00659 -0.00181 -0.00840 2.64085 R14 2.64957 -0.00600 -0.00770 -0.00235 -0.01005 2.63951 R15 2.66334 -0.00783 -0.01002 -0.00364 -0.01364 2.64969 R16 2.66466 -0.00791 -0.00984 -0.00439 -0.01421 2.65045 R17 2.84262 0.01033 0.01468 0.00601 0.02069 2.86331 R18 2.79224 0.00305 0.00610 -0.00299 0.00311 2.79535 R19 3.24865 0.05403 0.06857 0.03143 0.10000 3.34865 R20 2.78286 0.03343 0.03991 -0.01296 0.02695 2.80981 R21 2.85560 0.09503 0.08890 0.00044 0.08934 2.94495 R22 2.85813 0.09622 0.08993 0.00081 0.09074 2.94886 A1 2.09586 0.00089 0.00127 0.00118 0.00246 2.09832 A2 2.09717 0.00041 0.00061 -0.00014 0.00047 2.09764 A3 2.09015 -0.00130 -0.00188 -0.00103 -0.00293 2.08722 A4 2.09578 0.00009 0.00019 0.00025 0.00044 2.09622 A5 2.09303 -0.00125 -0.00181 -0.00291 -0.00472 2.08831 A6 2.09437 0.00116 0.00162 0.00267 0.00428 2.09865 A7 2.09379 0.00064 0.00084 0.00208 0.00291 2.09670 A8 2.09585 -0.00118 -0.00164 -0.00323 -0.00487 2.09097 A9 2.09355 0.00054 0.00080 0.00116 0.00195 2.09550 A10 2.06686 0.00544 0.00650 0.01809 0.02456 2.09142 A11 2.10214 -0.00270 -0.00320 -0.01180 -0.01502 2.08711 A12 2.11418 -0.00275 -0.00330 -0.00625 -0.00954 2.10464 A13 2.06703 0.00335 0.00402 0.01120 0.01519 2.08223 A14 2.10161 -0.00169 -0.00212 -0.00670 -0.00885 2.09276 A15 2.11450 -0.00166 -0.00190 -0.00439 -0.00630 2.10820 A16 2.05958 0.00402 0.00466 0.00788 0.01256 2.07214 A17 2.11964 -0.00306 -0.00377 -0.00531 -0.00910 2.11054 A18 2.10367 -0.00095 -0.00089 -0.00236 -0.00329 2.10039 A19 1.91147 -0.00382 -0.00516 -0.00411 -0.00965 1.90182 A20 1.84681 0.01127 0.01435 0.07623 0.09000 1.93681 A21 1.86454 -0.00648 -0.00837 -0.04724 -0.05455 1.80999 A22 1.96237 -0.00446 -0.00708 -0.00387 -0.01097 1.95140 A23 1.97043 0.01182 0.01554 0.01283 0.02812 1.99855 A24 1.90163 -0.00846 -0.00959 -0.03190 -0.04110 1.86053 A25 1.86916 0.00105 0.00156 0.00998 0.01149 1.88065 A26 1.87856 -0.00011 0.00040 0.00060 0.00098 1.87954 A27 1.88785 0.00018 -0.00042 0.00658 0.00614 1.89400 A28 2.10936 -0.00407 0.00540 -0.05900 -0.05359 2.05577 A29 2.10852 -0.00451 0.00463 -0.05953 -0.05490 2.05361 A30 1.94032 0.00191 -0.00125 0.03103 0.03209 1.97240 A31 1.90601 -0.01420 -0.02057 -0.04479 -0.06908 1.83693 A32 1.89729 -0.01927 -0.02655 -0.05918 -0.08909 1.80820 A33 1.91408 0.01164 0.01708 0.05385 0.07107 1.98515 A34 1.90158 0.01360 0.01988 0.05279 0.07305 1.97462 A35 1.90417 0.00625 0.01277 -0.03577 -0.03197 1.87220 D1 0.00253 -0.00007 -0.00008 -0.00272 -0.00279 -0.00026 D2 -3.13589 -0.00022 -0.00032 -0.00675 -0.00710 3.14019 D3 -3.14061 0.00008 0.00015 0.00191 0.00212 -3.13848 D4 0.00416 -0.00007 -0.00009 -0.00211 -0.00218 0.00197 D5 0.00484 -0.00011 -0.00014 -0.00417 -0.00435 0.00050 D6 -3.13931 0.00011 0.00019 0.00268 0.00288 -3.13642 D7 -3.13520 -0.00026 -0.00037 -0.00881 -0.00926 3.13872 D8 0.00383 -0.00003 -0.00004 -0.00195 -0.00203 0.00180 D9 -0.00996 0.00020 0.00028 0.00719 0.00754 -0.00242 D10 3.13633 -0.00006 -0.00007 -0.00195 -0.00203 3.13430 D11 3.12846 0.00035 0.00052 0.01121 0.01184 3.14030 D12 -0.00843 0.00009 0.00017 0.00208 0.00227 -0.00617 D13 -0.00002 0.00006 0.00007 0.00131 0.00130 0.00128 D14 3.13125 0.00037 0.00046 0.01312 0.01356 -3.13837 D15 -3.13905 -0.00017 -0.00027 -0.00556 -0.00592 3.13822 D16 -0.00778 0.00014 0.00012 0.00625 0.00634 -0.00144 D17 -3.13227 -0.00028 -0.00048 -0.00735 -0.00774 -3.14001 D18 -0.01659 -0.00017 -0.00044 0.00181 0.00147 -0.01513 D19 0.00453 0.00001 -0.00010 0.00205 0.00192 0.00645 D20 3.12021 0.00011 -0.00005 0.01121 0.01112 3.13133 D21 3.13464 0.00022 0.00038 0.00592 0.00624 3.14088 D22 0.01872 0.00015 0.00038 -0.00311 -0.00282 0.01590 D23 0.00358 -0.00013 -0.00006 -0.00623 -0.00624 -0.00266 D24 -3.11235 -0.00020 -0.00005 -0.01526 -0.01529 -3.12764 D25 2.64439 0.00408 0.00482 0.06047 0.06499 2.70939 D26 0.59652 -0.00473 -0.00536 -0.02927 -0.03446 0.56206 D27 -1.56370 0.00087 0.00078 0.00639 0.00741 -1.55629 D28 -0.52376 0.00425 0.00494 0.07002 0.07458 -0.44919 D29 -2.57164 -0.00455 -0.00523 -0.01973 -0.02487 -2.59651 D30 1.55133 0.00104 0.00090 0.01593 0.01700 1.56832 D31 -1.07572 -0.00181 -0.00176 0.03230 0.02945 -1.04627 D32 0.93838 -0.00055 0.00005 0.04761 0.04660 0.98498 D33 1.01021 -0.00180 -0.00280 0.07353 0.07085 1.08106 D34 3.02432 -0.00055 -0.00099 0.08884 0.08800 3.11231 D35 -3.07497 0.00393 0.00500 0.06322 0.06916 -3.00582 D36 -1.06087 0.00519 0.00681 0.07853 0.08630 -0.97456 D37 -1.01391 -0.00269 -0.00374 -0.03254 -0.03676 -1.05067 D38 -3.12822 -0.00904 -0.01063 -0.09001 -0.09871 3.05626 D39 1.07917 0.00293 0.00295 0.01375 0.01375 1.09292 D40 -3.11606 -0.00070 -0.00119 -0.00359 -0.00475 -3.12080 D41 1.05282 -0.00705 -0.00808 -0.06106 -0.06669 0.98613 D42 -1.02297 0.00491 0.00550 0.04270 0.04577 -0.97720 D43 0.97379 0.00303 0.00397 0.01660 0.02107 0.99486 D44 -1.14052 -0.00332 -0.00291 -0.04088 -0.04087 -1.18139 D45 3.06688 0.00864 0.01067 0.06288 0.07158 3.13846 D46 -3.05638 0.00760 0.00834 0.03417 0.04108 -3.01531 D47 1.09661 0.00693 0.01190 -0.00975 0.00304 1.09966 D48 -0.98487 -0.02037 -0.02861 -0.08464 -0.11270 -1.09757 D49 3.06439 -0.00603 -0.00669 -0.02902 -0.03351 3.03088 D50 -1.10179 -0.00719 -0.01188 0.00476 -0.00838 -1.11018 D51 0.98744 0.01873 0.02654 0.08027 0.10588 1.09332 Item Value Threshold Converged? Maximum Force 0.096222 0.002500 NO RMS Force 0.017474 0.001667 NO Maximum Displacement 0.154837 0.010000 NO RMS Displacement 0.037752 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.476216 0.000000 3 H 2.476085 4.280473 0.000000 4 H 4.280039 2.461759 4.937018 0.000000 5 H 4.275018 4.934458 2.455761 4.278980 0.000000 6 H 5.853991 5.487735 4.689493 3.733949 2.416671 7 H 6.010544 4.839838 5.732655 2.780423 4.142698 8 H 7.101089 5.873287 6.620565 3.508413 4.655217 9 H 6.730580 5.594127 6.561598 3.906582 5.206073 10 H 6.676896 6.522972 5.534670 5.174892 3.866738 11 C 1.073430 2.146954 2.147299 3.392853 3.388737 12 C 2.148474 1.073124 3.390086 2.143249 3.861346 13 C 2.148108 3.389902 1.073134 3.863897 2.138353 14 C 3.396549 2.142049 3.864732 1.072289 3.389655 15 C 3.394096 3.860578 2.143038 3.386059 1.073919 16 C 3.888337 3.399632 3.402248 2.144845 2.149984 17 C 5.403457 4.679455 4.673865 2.735028 2.729623 18 N 6.118484 4.872278 5.803005 2.561286 4.063121 19 O 7.777131 6.916515 6.891608 4.748375 4.720324 20 O 6.140958 4.967477 5.952386 3.095007 4.516301 21 O 6.089085 5.908404 4.916141 4.477048 3.061470 22 P 6.336526 5.572318 5.569601 3.616212 3.620432 6 7 8 9 10 6 H 0.000000 7 H 2.401218 0.000000 8 H 2.391638 1.646948 0.000000 9 H 4.360147 4.941877 4.150310 0.000000 10 H 3.694761 5.508481 4.823750 2.766321 0.000000 11 C 4.801761 5.012128 6.048828 5.843283 5.791611 12 C 4.550807 4.236767 5.253064 5.122329 5.691603 13 C 4.015780 4.824774 5.732864 5.733902 5.066696 14 C 3.395981 3.006087 3.872669 4.140501 4.843208 15 C 2.635023 3.786418 4.500190 4.878418 4.094297 16 C 2.143038 2.677324 3.351136 3.987426 3.951676 17 C 1.101062 2.035592 2.045884 3.542990 3.519888 18 N 2.136892 1.019370 1.019564 3.974544 4.702775 19 O 2.897539 3.981494 2.632290 2.876393 2.869742 20 O 3.546403 4.017664 3.355656 0.947785 2.799772 21 O 2.777019 4.638558 4.091919 2.802389 0.948013 22 P 2.297157 3.516130 2.703254 2.168879 2.169666 11 12 13 14 15 11 C 0.000000 12 C 1.397598 0.000000 13 C 1.397648 2.415726 0.000000 14 C 2.423571 1.397476 2.791616 0.000000 15 C 2.420807 2.787476 1.396769 2.413199 0.000000 16 C 2.814913 2.431696 2.433893 1.402158 1.402558 17 C 4.330028 3.824565 3.820886 2.538805 2.531832 18 N 5.077612 4.248512 4.864018 2.880139 3.726281 19 O 6.730008 6.176783 6.161281 4.878736 4.860187 20 O 5.192642 4.427830 5.067289 3.322730 4.137637 21 O 5.141353 5.020791 4.375918 4.096502 3.277477 22 P 5.305791 4.797190 4.795630 3.579985 3.579087 16 17 18 19 20 16 C 0.000000 17 C 1.515198 0.000000 18 N 2.479753 1.479234 0.000000 19 O 4.054346 2.722279 3.078113 0.000000 20 O 3.125985 2.649771 3.071696 2.550537 0.000000 21 O 3.085665 2.622175 3.895121 2.543489 2.511474 22 P 2.768300 1.772027 2.612658 1.486889 1.558399 21 22 21 O 0.000000 22 P 1.560471 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.519201 -0.455747 0.682542 2 1 0 3.296466 1.518058 1.543157 3 1 0 3.398046 -1.995494 -0.899604 4 1 0 0.977761 1.943020 0.833738 5 1 0 1.088013 -1.565394 -1.613413 6 1 0 -0.735574 0.001667 -1.856615 7 1 0 -0.276468 2.346145 -1.614761 8 1 0 -1.848882 2.027422 -1.242780 9 1 0 -2.001126 -0.105171 2.314457 10 1 0 -1.876472 -2.372416 0.734397 11 6 0 3.508027 -0.270054 0.373837 12 6 0 2.817559 0.843924 0.859208 13 6 0 2.875154 -1.138958 -0.519414 14 6 0 1.501689 1.086968 0.456275 15 6 0 1.561430 -0.891480 -0.924197 16 6 0 0.859995 0.223827 -0.443316 17 6 0 -0.570898 0.472684 -0.875105 18 7 0 -0.887735 1.916856 -0.921091 19 8 0 -3.183494 -0.039416 -0.306863 20 8 0 -1.510605 0.266930 1.593883 21 8 0 -1.398563 -1.790712 0.158244 22 15 0 -1.793550 -0.281064 0.162712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6823575 0.5479228 0.5079444 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 850.1904534487 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.579304878 A.U. after 13 cycles Convg = 0.4629D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.049992986 RMS 0.008201868 Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00728 0.00858 0.01458 0.01875 0.01917 Eigenvalues --- 0.01933 0.01969 0.01997 0.02007 0.02010 Eigenvalues --- 0.02017 0.02924 0.04633 0.05315 0.05413 Eigenvalues --- 0.05491 0.06144 0.07061 0.09733 0.10775 Eigenvalues --- 0.14994 0.15702 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16079 Eigenvalues --- 0.17711 0.19206 0.20263 0.22000 0.22005 Eigenvalues --- 0.22045 0.23463 0.24998 0.33205 0.34370 Eigenvalues --- 0.35310 0.37419 0.40023 0.40117 0.43228 Eigenvalues --- 0.43886 0.43916 0.43936 0.43947 0.43952 Eigenvalues --- 0.43964 0.43986 0.44388 0.44675 0.45289 Eigenvalues --- 0.67911 0.76936 0.82528 0.99182 1.01416 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.538 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.68856 -0.68856 Cosine: 0.538 > 0.500 Length: 1.854 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03606381 RMS(Int)= 0.00148945 Iteration 2 RMS(Cart)= 0.00117405 RMS(Int)= 0.00104274 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00104274 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104274 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02849 0.00958 0.02850 -0.00142 0.02708 2.05557 R2 2.02791 0.00976 0.02856 -0.00061 0.02795 2.05586 R3 2.02793 0.00971 0.02853 -0.00079 0.02774 2.05566 R4 2.02633 0.00910 0.02772 -0.00252 0.02520 2.05153 R5 2.02941 0.00954 0.02868 -0.00162 0.02706 2.05647 R6 2.08071 0.00226 0.00523 0.00466 0.00988 2.09059 R7 1.92633 -0.00034 -0.00192 0.00094 -0.00099 1.92534 R8 1.92670 -0.00018 -0.00171 0.00161 -0.00009 1.92661 R9 1.79105 0.02103 0.02806 0.01107 0.03913 1.83019 R10 1.79148 0.02090 0.02802 0.01097 0.03899 1.83047 R11 2.64108 -0.00113 -0.00456 0.00125 -0.00334 2.63774 R12 2.64117 -0.00112 -0.00472 0.00174 -0.00300 2.63817 R13 2.64085 -0.00145 -0.00578 0.00156 -0.00422 2.63663 R14 2.63951 -0.00155 -0.00692 0.00246 -0.00446 2.63505 R15 2.64969 -0.00158 -0.00939 0.00516 -0.00422 2.64548 R16 2.65045 -0.00184 -0.00979 0.00422 -0.00555 2.64490 R17 2.86331 0.00257 0.01424 -0.00661 0.00763 2.87094 R18 2.79535 -0.00116 0.00214 -0.01135 -0.00921 2.78614 R19 3.34865 0.02773 0.06886 0.03339 0.10224 3.45089 R20 2.80981 0.00499 0.01856 -0.01139 0.00716 2.81698 R21 2.94495 0.04870 0.06152 0.02764 0.08915 3.03410 R22 2.94886 0.04999 0.06248 0.02921 0.09169 3.04055 A1 2.09832 0.00016 0.00169 -0.00115 0.00055 2.09887 A2 2.09764 0.00002 0.00033 -0.00074 -0.00041 2.09723 A3 2.08722 -0.00018 -0.00202 0.00190 -0.00015 2.08708 A4 2.09622 -0.00010 0.00030 -0.00136 -0.00106 2.09516 A5 2.08831 -0.00031 -0.00325 0.00187 -0.00138 2.08693 A6 2.09865 0.00041 0.00295 -0.00050 0.00244 2.10109 A7 2.09670 0.00017 0.00201 -0.00079 0.00122 2.09792 A8 2.09097 -0.00029 -0.00335 0.00162 -0.00174 2.08923 A9 2.09550 0.00012 0.00134 -0.00082 0.00052 2.09602 A10 2.09142 0.00225 0.01691 0.00263 0.01951 2.11094 A11 2.08711 -0.00126 -0.01035 -0.00282 -0.01320 2.07391 A12 2.10464 -0.00099 -0.00657 0.00023 -0.00631 2.09834 A13 2.08223 0.00124 0.01046 -0.00005 0.01037 2.09260 A14 2.09276 -0.00063 -0.00609 -0.00017 -0.00630 2.08645 A15 2.10820 -0.00060 -0.00434 0.00024 -0.00407 2.10413 A16 2.07214 0.00124 0.00865 -0.00103 0.00756 2.07970 A17 2.11054 -0.00083 -0.00627 0.00189 -0.00454 2.10600 A18 2.10039 -0.00041 -0.00226 -0.00054 -0.00296 2.09743 A19 1.90182 -0.00136 -0.00665 -0.01309 -0.02001 1.88180 A20 1.93681 0.00266 0.06197 -0.02889 0.03271 1.96952 A21 1.80999 -0.00130 -0.03756 0.02337 -0.01345 1.79654 A22 1.95140 -0.00146 -0.00755 0.00154 -0.00608 1.94532 A23 1.99855 0.00279 0.01936 -0.00702 0.01219 2.01073 A24 1.86053 -0.00115 -0.02830 0.02450 -0.00351 1.85702 A25 1.88065 -0.00104 0.00791 -0.01678 -0.00914 1.87151 A26 1.87954 0.00209 0.00067 0.02156 0.02210 1.90165 A27 1.89400 0.00095 0.00423 0.00898 0.01308 1.90708 A28 2.05577 -0.00250 -0.03690 -0.01589 -0.05280 2.00297 A29 2.05361 -0.00234 -0.03780 -0.01231 -0.05011 2.00351 A30 1.97240 0.00171 0.02209 0.00844 0.03219 2.00459 A31 1.83693 -0.00395 -0.04756 0.02064 -0.03032 1.80661 A32 1.80820 -0.00620 -0.06134 0.01765 -0.04669 1.76152 A33 1.98515 0.00232 0.04894 -0.02459 0.02487 2.01002 A34 1.97462 0.00337 0.05030 -0.02237 0.02882 2.00344 A35 1.87220 0.00159 -0.02201 0.00656 -0.02262 1.84958 D1 -0.00026 -0.00004 -0.00192 -0.00137 -0.00329 -0.00356 D2 3.14019 -0.00002 -0.00489 0.00526 0.00035 3.14055 D3 -3.13848 -0.00001 0.00146 -0.00358 -0.00208 -3.14057 D4 0.00197 0.00001 -0.00150 0.00306 0.00157 0.00354 D5 0.00050 -0.00003 -0.00299 0.00099 -0.00202 -0.00153 D6 -3.13642 0.00002 0.00199 -0.00224 -0.00025 -3.13667 D7 3.13872 -0.00006 -0.00638 0.00319 -0.00323 3.13549 D8 0.00180 -0.00001 -0.00140 -0.00003 -0.00146 0.00034 D9 -0.00242 0.00008 0.00519 -0.00050 0.00474 0.00232 D10 3.13430 0.00006 -0.00140 0.00768 0.00628 3.14058 D11 3.14030 0.00006 0.00815 -0.00710 0.00111 3.14141 D12 -0.00617 0.00004 0.00156 0.00108 0.00265 -0.00352 D13 0.00128 0.00004 0.00090 0.00185 0.00270 0.00398 D14 -3.13837 0.00002 0.00934 -0.01039 -0.00108 -3.13945 D15 3.13822 -0.00001 -0.00408 0.00506 0.00094 3.13916 D16 -0.00144 -0.00003 0.00437 -0.00718 -0.00284 -0.00427 D17 -3.14001 -0.00008 -0.00533 0.00007 -0.00524 3.13794 D18 -0.01513 0.00014 0.00101 0.02169 0.02278 0.00766 D19 0.00645 -0.00007 0.00132 -0.00811 -0.00684 -0.00039 D20 3.13133 0.00015 0.00766 0.01351 0.02118 -3.13067 D21 3.14088 0.00005 0.00429 -0.00115 0.00316 -3.13915 D22 0.01590 -0.00017 -0.00194 -0.02266 -0.02471 -0.00881 D23 -0.00266 0.00006 -0.00430 0.01117 0.00694 0.00428 D24 -3.12764 -0.00015 -0.01053 -0.01035 -0.02092 3.13462 D25 2.70939 0.00086 0.04475 -0.00234 0.04225 2.75163 D26 0.56206 -0.00059 -0.02372 0.04245 0.01891 0.58097 D27 -1.55629 -0.00001 0.00511 0.01393 0.01925 -1.53703 D28 -0.44919 0.00109 0.05135 0.01963 0.07065 -0.37853 D29 -2.59651 -0.00035 -0.01713 0.06441 0.04732 -2.54919 D30 1.56832 0.00023 0.01170 0.03590 0.04766 1.61599 D31 -1.04627 0.00006 0.02028 0.01597 0.03542 -1.01085 D32 0.98498 0.00045 0.03209 0.01238 0.04379 1.02877 D33 1.08106 -0.00081 0.04878 -0.02028 0.02855 1.10961 D34 3.11231 -0.00043 0.06059 -0.02386 0.03692 -3.13395 D35 -3.00582 0.00093 0.04762 -0.01075 0.03743 -2.96838 D36 -0.97456 0.00131 0.05943 -0.01434 0.04580 -0.92876 D37 -1.05067 -0.00145 -0.02531 -0.02114 -0.04671 -1.09739 D38 3.05626 -0.00265 -0.06797 -0.01014 -0.07640 2.97986 D39 1.09292 -0.00046 0.00947 -0.03209 -0.02508 1.06784 D40 -3.12080 -0.00042 -0.00327 -0.01673 -0.01990 -3.14070 D41 0.98613 -0.00161 -0.04592 -0.00573 -0.04959 0.93654 D42 -0.97720 0.00057 0.03151 -0.02768 0.00173 -0.97547 D43 0.99486 0.00046 0.01451 -0.03247 -0.01757 0.97729 D44 -1.18139 -0.00074 -0.02815 -0.02147 -0.04726 -1.22865 D45 3.13846 0.00144 0.04929 -0.04343 0.00406 -3.14066 D46 -3.01531 0.00095 0.02829 -0.04535 -0.01859 -3.03389 D47 1.09966 0.00016 0.00210 -0.05532 -0.05285 1.04681 D48 -1.09757 -0.00707 -0.07760 -0.01404 -0.09050 -1.18807 D49 3.03088 -0.00023 -0.02308 0.04401 0.02317 3.05405 D50 -1.11018 -0.00035 -0.00577 0.05347 0.04705 -1.06312 D51 1.09332 0.00621 0.07290 0.01102 0.08233 1.17565 Item Value Threshold Converged? Maximum Force 0.049993 0.002500 NO RMS Force 0.008202 0.001667 NO Maximum Displacement 0.119026 0.010000 NO RMS Displacement 0.035876 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.488604 0.000000 3 H 2.489833 4.303235 0.000000 4 H 4.311717 2.490486 4.964023 0.000000 5 H 4.301893 4.960422 2.475869 4.289226 0.000000 6 H 5.841167 5.492647 4.658590 3.734150 2.362171 7 H 6.020589 4.873885 5.723598 2.820390 4.122677 8 H 7.097367 5.863498 6.622270 3.475405 4.650881 9 H 6.793510 5.616584 6.650929 3.895861 5.283827 10 H 6.762586 6.578219 5.634545 5.190292 3.942729 11 C 1.087762 2.156957 2.158757 3.410595 3.403081 12 C 2.159088 1.087915 3.401334 2.164065 3.872520 13 C 2.158296 3.400419 1.087811 3.876270 2.154382 14 C 3.407904 2.151393 3.878504 1.085625 3.400186 15 C 3.404159 3.872185 2.151969 3.392792 1.088239 16 C 3.893744 3.405972 3.408679 2.145678 2.155304 17 C 5.412924 4.687280 4.681870 2.721559 2.724648 18 N 6.108365 4.870842 5.787035 2.549125 4.038600 19 O 7.862159 6.968466 6.995842 4.756814 4.811452 20 O 6.155089 4.944212 5.999838 3.044840 4.568194 21 O 6.130965 5.933808 4.967134 4.475249 3.099455 22 P 6.416121 5.621687 5.662761 3.618748 3.695354 6 7 8 9 10 6 H 0.000000 7 H 2.432868 0.000000 8 H 2.443810 1.640981 0.000000 9 H 4.410308 5.019738 4.197077 0.000000 10 H 3.702721 5.562504 4.864485 2.813585 0.000000 11 C 4.776047 5.011259 6.032718 5.894574 5.862195 12 C 4.537076 4.253620 5.235703 5.153680 5.743612 13 C 3.981194 4.812584 5.722037 5.802343 5.149719 14 C 3.394020 3.038845 3.861082 4.167030 4.884643 15 C 2.600981 3.778390 4.496959 4.949036 4.171881 16 C 2.135564 2.699986 3.353730 4.036258 4.001832 17 C 1.106293 2.046393 2.050648 3.601995 3.564482 18 N 2.159659 1.018847 1.019516 4.044397 4.749818 19 O 2.992314 4.051251 2.691341 2.898805 2.901420 20 O 3.594342 4.083872 3.403151 0.968492 2.854437 21 O 2.770336 4.680248 4.131621 2.858716 0.968645 22 P 2.337310 3.565058 2.718063 2.195099 2.198685 11 12 13 14 15 11 C 0.000000 12 C 1.395833 0.000000 13 C 1.396060 2.412726 0.000000 14 C 2.421802 1.395242 2.790718 0.000000 15 C 2.417747 2.784282 1.394408 2.414133 0.000000 16 C 2.805985 2.423438 2.426476 1.399927 1.399623 17 C 4.325175 3.819641 3.817079 2.537184 2.530720 18 N 5.054664 4.233152 4.838274 2.873611 3.705502 19 O 6.800649 6.229728 6.247447 4.927818 4.950797 20 O 5.196689 4.412571 5.093613 3.308768 4.175484 21 O 5.169827 5.039186 4.413815 4.112118 3.317142 22 P 5.370699 4.845454 4.872435 3.620962 3.657487 16 17 18 19 20 16 C 0.000000 17 C 1.519237 0.000000 18 N 2.473996 1.474360 0.000000 19 O 4.128643 2.800934 3.149761 0.000000 20 O 3.145793 2.698642 3.131665 2.614488 0.000000 21 O 3.109323 2.652843 3.931212 2.611940 2.566813 22 P 2.829471 1.826131 2.651183 1.490680 1.605577 21 22 21 O 0.000000 22 P 1.608990 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.545230 -0.448914 0.703084 2 1 0 3.292271 1.511448 1.586389 3 1 0 3.443038 -1.986191 -0.915934 4 1 0 0.948362 1.924074 0.852667 5 1 0 1.113186 -1.563291 -1.639034 6 1 0 -0.687845 -0.051090 -1.861266 7 1 0 -0.236170 2.332151 -1.674180 8 1 0 -1.800321 2.043169 -1.270773 9 1 0 -2.039062 -0.088493 2.336785 10 1 0 -1.932301 -2.391522 0.724048 11 6 0 3.520688 -0.266360 0.386518 12 6 0 2.817582 0.833911 0.879868 13 6 0 2.902572 -1.128872 -0.520670 14 6 0 1.503750 1.071293 0.474657 15 6 0 1.591144 -0.890170 -0.929999 16 6 0 0.880037 0.208949 -0.434816 17 6 0 -0.545285 0.465889 -0.893643 18 7 0 -0.836176 1.909376 -0.967566 19 8 0 -3.240445 -0.012913 -0.300266 20 8 0 -1.496397 0.281657 1.625110 21 8 0 -1.405542 -1.816567 0.149396 22 15 0 -1.845134 -0.268815 0.157717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6579701 0.5365987 0.5005257 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.7730463811 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.589798594 A.U. after 12 cycles Convg = 0.9540D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013972486 RMS 0.002071609 Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 3.27D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00728 0.00855 0.01463 0.01875 0.01918 Eigenvalues --- 0.01934 0.01969 0.01997 0.02008 0.02010 Eigenvalues --- 0.02017 0.02852 0.04440 0.04941 0.05308 Eigenvalues --- 0.05491 0.06141 0.07047 0.09543 0.11308 Eigenvalues --- 0.14638 0.15495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16047 0.16088 Eigenvalues --- 0.17819 0.19227 0.19874 0.21863 0.22000 Eigenvalues --- 0.22011 0.23488 0.25001 0.33208 0.34257 Eigenvalues --- 0.34482 0.36620 0.40009 0.40125 0.43224 Eigenvalues --- 0.43886 0.43919 0.43936 0.43949 0.43952 Eigenvalues --- 0.43964 0.43983 0.44391 0.44676 0.46307 Eigenvalues --- 0.62103 0.76935 0.82387 0.99182 1.01882 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.935 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.26965 -0.26965 Cosine: 0.935 > 0.500 Length: 1.069 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02062597 RMS(Int)= 0.00035686 Iteration 2 RMS(Cart)= 0.00043487 RMS(Int)= 0.00007338 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00007338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05557 -0.00060 0.00730 -0.00507 0.00224 2.05781 R2 2.05586 -0.00056 0.00754 -0.00505 0.00249 2.05835 R3 2.05566 -0.00060 0.00748 -0.00514 0.00234 2.05801 R4 2.05153 -0.00061 0.00680 -0.00489 0.00191 2.05344 R5 2.05647 -0.00057 0.00730 -0.00497 0.00233 2.05880 R6 2.09059 -0.00061 0.00267 -0.00345 -0.00079 2.08980 R7 1.92534 -0.00004 -0.00027 -0.00004 -0.00031 1.92503 R8 1.92661 -0.00000 -0.00002 -0.00000 -0.00003 1.92658 R9 1.83019 0.00149 0.01055 -0.00182 0.00873 1.83891 R10 1.83047 0.00133 0.01051 -0.00206 0.00845 1.83892 R11 2.63774 0.00035 -0.00090 0.00128 0.00037 2.63812 R12 2.63817 0.00008 -0.00081 0.00051 -0.00030 2.63787 R13 2.63663 -0.00007 -0.00114 0.00023 -0.00091 2.63572 R14 2.63505 0.00036 -0.00120 0.00149 0.00029 2.63534 R15 2.64548 0.00079 -0.00114 0.00275 0.00162 2.64710 R16 2.64490 0.00049 -0.00150 0.00200 0.00051 2.64541 R17 2.87094 -0.00007 0.00206 -0.00130 0.00076 2.87170 R18 2.78614 -0.00220 -0.00248 -0.00698 -0.00946 2.77667 R19 3.45089 0.00439 0.02757 0.00181 0.02938 3.48027 R20 2.81698 -0.00390 0.00193 -0.00494 -0.00301 2.81397 R21 3.03410 0.01349 0.02404 0.00948 0.03352 3.06762 R22 3.04055 0.01397 0.02472 0.00987 0.03460 3.07515 A1 2.09887 -0.00012 0.00015 -0.00072 -0.00057 2.09830 A2 2.09723 -0.00007 -0.00011 -0.00024 -0.00034 2.09689 A3 2.08708 0.00019 -0.00004 0.00097 0.00092 2.08800 A4 2.09516 -0.00004 -0.00029 -0.00023 -0.00052 2.09464 A5 2.08693 0.00013 -0.00037 0.00123 0.00085 2.08778 A6 2.10109 -0.00009 0.00066 -0.00099 -0.00033 2.10076 A7 2.09792 -0.00005 0.00033 -0.00059 -0.00026 2.09766 A8 2.08923 0.00013 -0.00047 0.00121 0.00074 2.08997 A9 2.09602 -0.00008 0.00014 -0.00062 -0.00049 2.09553 A10 2.11094 -0.00026 0.00526 -0.00412 0.00113 2.11207 A11 2.07391 0.00008 -0.00356 0.00237 -0.00119 2.07272 A12 2.09834 0.00018 -0.00170 0.00174 0.00004 2.09838 A13 2.09260 -0.00017 0.00280 -0.00250 0.00029 2.09289 A14 2.08645 0.00006 -0.00170 0.00135 -0.00036 2.08610 A15 2.10413 0.00011 -0.00110 0.00116 0.00007 2.10420 A16 2.07970 -0.00032 0.00204 -0.00223 -0.00021 2.07949 A17 2.10600 0.00027 -0.00122 0.00185 0.00059 2.10659 A18 2.09743 0.00005 -0.00080 0.00051 -0.00033 2.09710 A19 1.88180 0.00027 -0.00540 0.00894 0.00342 1.88523 A20 1.96952 0.00018 0.00882 0.00431 0.01309 1.98261 A21 1.79654 -0.00014 -0.00363 -0.00525 -0.00886 1.78768 A22 1.94532 0.00067 -0.00164 0.00657 0.00486 1.95018 A23 2.01073 -0.00098 0.00329 -0.01214 -0.00885 2.00188 A24 1.85702 -0.00007 -0.00095 -0.00348 -0.00440 1.85262 A25 1.87151 0.00028 -0.00246 0.00521 0.00267 1.87419 A26 1.90165 -0.00062 0.00596 -0.00716 -0.00123 1.90041 A27 1.90708 0.00034 0.00353 0.00210 0.00560 1.91267 A28 2.00297 -0.00168 -0.01424 -0.01073 -0.02497 1.97800 A29 2.00351 -0.00148 -0.01351 -0.00940 -0.02291 1.98060 A30 2.00459 0.00011 0.00868 -0.00323 0.00554 2.01013 A31 1.80661 -0.00019 -0.00818 0.00263 -0.00579 1.80082 A32 1.76152 -0.00075 -0.01259 0.00179 -0.01098 1.75053 A33 2.01002 -0.00050 0.00671 -0.00690 -0.00014 2.00988 A34 2.00344 -0.00012 0.00777 -0.00515 0.00274 2.00619 A35 1.84958 0.00150 -0.00610 0.01347 0.00689 1.85647 D1 -0.00356 0.00002 -0.00089 0.00160 0.00071 -0.00284 D2 3.14055 -0.00004 0.00010 -0.00243 -0.00233 3.13822 D3 -3.14057 0.00000 -0.00056 -0.00025 -0.00082 -3.14138 D4 0.00354 -0.00006 0.00042 -0.00428 -0.00386 -0.00032 D5 -0.00153 0.00001 -0.00055 0.00102 0.00048 -0.00105 D6 -3.13667 0.00003 -0.00007 0.00201 0.00194 -3.13473 D7 3.13549 0.00003 -0.00087 0.00287 0.00200 3.13749 D8 0.00034 0.00005 -0.00039 0.00386 0.00347 0.00381 D9 0.00232 -0.00001 0.00128 -0.00115 0.00013 0.00244 D10 3.14058 -0.00008 0.00169 -0.00605 -0.00436 3.13622 D11 3.14141 0.00005 0.00030 0.00286 0.00316 -3.13862 D12 -0.00352 -0.00001 0.00071 -0.00204 -0.00133 -0.00485 D13 0.00398 0.00003 0.00073 0.00157 0.00230 0.00629 D14 -3.13945 0.00005 -0.00029 0.00386 0.00357 -3.13588 D15 3.13916 0.00000 0.00025 0.00058 0.00084 3.14000 D16 -0.00427 0.00003 -0.00077 0.00287 0.00211 -0.00217 D17 3.13794 0.00003 -0.00141 0.00387 0.00245 3.14039 D18 0.00766 -0.00010 0.00614 -0.01027 -0.00412 0.00354 D19 -0.00039 0.00009 -0.00184 0.00869 0.00683 0.00644 D20 -3.13067 -0.00003 0.00571 -0.00546 0.00026 -3.13041 D21 -3.13915 -0.00008 0.00085 -0.00684 -0.00597 3.13807 D22 -0.00881 0.00005 -0.00666 0.00724 0.00057 -0.00824 D23 0.00428 -0.00010 0.00187 -0.00911 -0.00723 -0.00295 D24 3.13462 0.00003 -0.00564 0.00496 -0.00069 3.13392 D25 2.75163 0.00064 0.01139 0.02549 0.03691 2.78855 D26 0.58097 -0.00022 0.00510 0.00952 0.01461 0.59559 D27 -1.53703 0.00008 0.00519 0.01803 0.02324 -1.51379 D28 -0.37853 0.00051 0.01905 0.01123 0.03028 -0.34825 D29 -2.54919 -0.00034 0.01276 -0.00475 0.00798 -2.54121 D30 1.61599 -0.00004 0.01285 0.00376 0.01661 1.63259 D31 -1.01085 -0.00045 0.00955 -0.01607 -0.00658 -1.01743 D32 1.02877 -0.00028 0.01181 -0.01270 -0.00091 1.02787 D33 1.10961 0.00052 0.00770 0.00349 0.01120 1.12081 D34 -3.13395 0.00070 0.00995 0.00686 0.01687 -3.11708 D35 -2.96838 -0.00033 0.01009 -0.00993 0.00015 -2.96823 D36 -0.92876 -0.00015 0.01235 -0.00656 0.00582 -0.92294 D37 -1.09739 -0.00067 -0.01260 -0.01911 -0.03168 -1.12907 D38 2.97986 0.00003 -0.02060 -0.01023 -0.03067 2.94919 D39 1.06784 -0.00127 -0.00676 -0.02597 -0.03288 1.03496 D40 -3.14070 -0.00042 -0.00537 -0.02050 -0.02585 3.11663 D41 0.93654 0.00028 -0.01337 -0.01162 -0.02484 0.91170 D42 -0.97547 -0.00102 0.00047 -0.02736 -0.02705 -1.00253 D43 0.97729 -0.00057 -0.00474 -0.01816 -0.02289 0.95440 D44 -1.22865 0.00014 -0.01274 -0.00928 -0.02188 -1.25053 D45 -3.14066 -0.00117 0.00110 -0.02502 -0.02409 3.11843 D46 -3.03389 -0.00196 -0.00501 -0.04315 -0.04824 -3.08213 D47 1.04681 -0.00165 -0.01425 -0.03659 -0.05085 0.99596 D48 -1.18807 -0.00235 -0.02440 -0.03578 -0.06010 -1.24817 D49 3.05405 0.00194 0.00625 0.03903 0.04542 3.09947 D50 -1.06312 0.00150 0.01269 0.03349 0.04616 -1.01696 D51 1.17565 0.00197 0.02220 0.03159 0.05367 1.22933 Item Value Threshold Converged? Maximum Force 0.013972 0.002500 NO RMS Force 0.002072 0.001667 NO Maximum Displacement 0.095384 0.010000 NO RMS Displacement 0.020781 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.489031 0.000000 3 H 2.490321 4.305222 0.000000 4 H 4.313614 2.493039 4.966846 0.000000 5 H 4.303873 4.963523 2.478227 4.291241 0.000000 6 H 5.845363 5.502356 4.658385 3.743334 2.354862 7 H 6.033524 4.902145 5.723957 2.851888 4.113122 8 H 7.102018 5.871482 6.625811 3.481429 4.651232 9 H 6.788861 5.589165 6.669212 3.866410 5.312382 10 H 6.801315 6.608147 5.672713 5.208213 3.968849 11 C 1.088945 2.157911 2.159481 3.411609 3.404075 12 C 2.159899 1.089231 3.402922 2.165152 3.874301 13 C 2.158924 3.401919 1.089050 3.877849 2.155717 14 C 3.408326 2.152572 3.880333 1.086635 3.402095 15 C 3.404907 3.874052 2.153582 3.394063 1.089471 16 C 3.894618 3.407979 3.410522 2.146531 2.156343 17 C 5.414195 4.689937 4.683826 2.722507 2.724863 18 N 6.112633 4.883131 5.786152 2.563361 4.032513 19 O 7.863284 6.950130 7.019537 4.731498 4.846486 20 O 6.116981 4.891932 5.985558 3.001438 4.575444 21 O 6.140534 5.940859 4.978810 4.480929 3.110934 22 P 6.415552 5.609665 5.675877 3.601965 3.716156 6 7 8 9 10 6 H 0.000000 7 H 2.440220 0.000000 8 H 2.454259 1.642453 0.000000 9 H 4.419856 5.031498 4.200596 0.000000 10 H 3.681726 5.568533 4.858878 2.872426 0.000000 11 C 4.779144 5.022943 6.036235 5.890504 5.897488 12 C 4.543870 4.275374 5.241245 5.135449 5.773009 13 C 3.981545 4.815878 5.724859 5.813169 5.185172 14 C 3.402026 3.062488 3.867131 4.151126 4.908702 15 C 2.599361 3.776793 4.498756 4.966616 4.202448 16 C 2.138170 2.704900 3.355827 4.045305 4.028713 17 C 1.105877 2.041002 2.050077 3.620902 3.578722 18 N 2.163973 1.018683 1.019502 4.055134 4.757126 19 O 3.016394 4.056077 2.689941 2.878239 2.887511 20 O 3.607878 4.104276 3.429932 0.973111 2.899068 21 O 2.753860 4.687788 4.137196 2.905009 0.973117 22 P 2.343349 3.572030 2.720125 2.198483 2.203840 11 12 13 14 15 11 C 0.000000 12 C 1.396030 0.000000 13 C 1.395901 2.413405 0.000000 14 C 2.421324 1.394761 2.791303 0.000000 15 C 2.417402 2.784830 1.394560 2.414951 0.000000 16 C 2.805684 2.423791 2.426888 1.400783 1.399892 17 C 4.325277 3.820508 3.817675 2.538696 2.531066 18 N 5.057732 4.241307 4.837879 2.883465 3.702823 19 O 6.801501 6.218232 6.262688 4.916096 4.972030 20 O 5.160719 4.366940 5.073446 3.270957 4.168432 21 O 5.178327 5.045798 4.424052 4.119536 3.328963 22 P 5.369453 4.836501 4.880257 3.612022 3.670077 16 17 18 19 20 16 C 0.000000 17 C 1.519641 0.000000 18 N 2.474308 1.469352 0.000000 19 O 4.136998 2.818171 3.150347 0.000000 20 O 3.136204 2.718495 3.154724 2.628259 0.000000 21 O 3.122474 2.666723 3.941016 2.628597 2.602326 22 P 2.835488 1.841678 2.656301 1.489089 1.623314 21 22 21 O 0.000000 22 P 1.627298 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.541734 -0.436583 0.717350 2 1 0 3.274020 1.515044 1.600146 3 1 0 3.456392 -1.978114 -0.909738 4 1 0 0.931121 1.919906 0.850377 5 1 0 1.126575 -1.564725 -1.646400 6 1 0 -0.690388 -0.082738 -1.864890 7 1 0 -0.245653 2.312090 -1.717631 8 1 0 -1.807452 2.027350 -1.296487 9 1 0 -2.038228 -0.054973 2.344347 10 1 0 -1.968985 -2.403247 0.691579 11 6 0 3.516785 -0.258724 0.395409 12 6 0 2.805266 0.836398 0.888716 13 6 0 2.908387 -1.123212 -0.516211 14 6 0 1.493702 1.069269 0.475283 15 6 0 1.598505 -0.889263 -0.933672 16 6 0 0.880681 0.208322 -0.444046 17 6 0 -0.542747 0.460145 -0.912817 18 7 0 -0.840104 1.896299 -1.002465 19 8 0 -3.247367 0.001879 -0.266976 20 8 0 -1.461592 0.288916 1.639949 21 8 0 -1.409356 -1.833708 0.135344 22 15 0 -1.847691 -0.266827 0.164407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6447760 0.5357801 0.5011256 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 839.9365171806 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.591194645 A.U. after 12 cycles Convg = 0.7221D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002679401 RMS 0.000798204 Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 1.78D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00729 0.00848 0.01465 0.01879 0.01917 Eigenvalues --- 0.01935 0.01968 0.01989 0.01998 0.02009 Eigenvalues --- 0.02011 0.02019 0.03623 0.04413 0.05361 Eigenvalues --- 0.05491 0.06128 0.07109 0.09548 0.11397 Eigenvalues --- 0.15130 0.15470 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16023 0.16220 Eigenvalues --- 0.17664 0.19170 0.20071 0.21891 0.22000 Eigenvalues --- 0.22010 0.23492 0.25003 0.33183 0.34424 Eigenvalues --- 0.35285 0.38848 0.40018 0.40128 0.43225 Eigenvalues --- 0.43887 0.43921 0.43936 0.43951 0.43953 Eigenvalues --- 0.43965 0.44018 0.44397 0.44673 0.47646 Eigenvalues --- 0.67448 0.76935 0.82173 0.99184 1.01433 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.605 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.73738 -0.76172 0.02434 Cosine: 0.995 > 0.840 Length: 1.043 GDIIS step was calculated using 3 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02691303 RMS(Int)= 0.00081264 Iteration 2 RMS(Cart)= 0.00089542 RMS(Int)= 0.00002004 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05781 -0.00138 0.00099 -0.00161 -0.00062 2.05719 R2 2.05835 -0.00146 0.00115 -0.00193 -0.00077 2.05758 R3 2.05801 -0.00146 0.00105 -0.00186 -0.00081 2.05720 R4 2.05344 -0.00131 0.00079 -0.00143 -0.00064 2.05280 R5 2.05880 -0.00140 0.00106 -0.00169 -0.00063 2.05817 R6 2.08980 -0.00034 -0.00082 -0.00015 -0.00097 2.08883 R7 1.92503 0.00011 -0.00020 0.00032 0.00011 1.92515 R8 1.92658 -0.00015 -0.00002 -0.00068 -0.00070 1.92588 R9 1.83891 -0.00205 0.00548 -0.00182 0.00366 1.84257 R10 1.83892 -0.00212 0.00528 -0.00189 0.00339 1.84231 R11 2.63812 0.00029 0.00036 0.00034 0.00070 2.63882 R12 2.63787 0.00004 -0.00015 -0.00031 -0.00046 2.63741 R13 2.63572 0.00004 -0.00057 -0.00027 -0.00084 2.63488 R14 2.63534 0.00028 0.00032 0.00010 0.00042 2.63576 R15 2.64710 0.00018 0.00129 -0.00089 0.00040 2.64750 R16 2.64541 0.00013 0.00051 -0.00081 -0.00030 2.64511 R17 2.87170 -0.00082 0.00038 -0.00275 -0.00237 2.86933 R18 2.77667 -0.00055 -0.00675 0.00028 -0.00647 2.77020 R19 3.48027 -0.00054 0.01917 0.00063 0.01981 3.50007 R20 2.81397 -0.00238 -0.00239 -0.00083 -0.00322 2.81075 R21 3.06762 0.00227 0.02255 0.00349 0.02604 3.09366 R22 3.07515 0.00254 0.02328 0.00385 0.02713 3.10228 A1 2.09830 -0.00002 -0.00044 0.00015 -0.00028 2.09801 A2 2.09689 0.00002 -0.00024 0.00030 0.00005 2.09694 A3 2.08800 -0.00000 0.00068 -0.00045 0.00022 2.08822 A4 2.09464 0.00001 -0.00035 0.00013 -0.00022 2.09442 A5 2.08778 0.00004 0.00066 -0.00027 0.00040 2.08818 A6 2.10076 -0.00005 -0.00031 0.00014 -0.00018 2.10058 A7 2.09766 -0.00001 -0.00022 0.00016 -0.00006 2.09760 A8 2.08997 0.00005 0.00059 -0.00022 0.00037 2.09034 A9 2.09553 -0.00004 -0.00037 0.00006 -0.00031 2.09522 A10 2.11207 -0.00037 0.00036 -0.00135 -0.00099 2.11108 A11 2.07272 0.00023 -0.00056 0.00132 0.00076 2.07348 A12 2.09838 0.00014 0.00018 0.00007 0.00025 2.09862 A13 2.09289 -0.00020 -0.00004 -0.00052 -0.00055 2.09234 A14 2.08610 0.00010 -0.00011 0.00042 0.00031 2.08641 A15 2.10420 0.00010 0.00015 0.00010 0.00024 2.10443 A16 2.07949 -0.00015 -0.00034 0.00015 -0.00021 2.07928 A17 2.10659 0.00007 0.00054 -0.00050 0.00004 2.10663 A18 2.09710 0.00008 -0.00017 0.00030 0.00013 2.09723 A19 1.88523 0.00018 0.00301 -0.00177 0.00111 1.88634 A20 1.98261 -0.00026 0.00886 -0.00143 0.00738 1.98999 A21 1.78768 0.00009 -0.00620 0.00131 -0.00488 1.78280 A22 1.95018 0.00015 0.00373 -0.00148 0.00219 1.95237 A23 2.00188 -0.00060 -0.00682 0.00021 -0.00661 1.99527 A24 1.85262 0.00041 -0.00316 0.00340 0.00026 1.85288 A25 1.87419 0.00002 0.00219 0.00168 0.00384 1.87803 A26 1.90041 0.00036 -0.00145 0.00762 0.00615 1.90657 A27 1.91267 -0.00009 0.00381 -0.00027 0.00352 1.91619 A28 1.97800 -0.00086 -0.01713 -0.00553 -0.02265 1.95535 A29 1.98060 -0.00073 -0.01567 -0.00474 -0.02041 1.96018 A30 2.01013 0.00025 0.00330 0.00457 0.00787 2.01800 A31 1.80082 0.00095 -0.00353 0.00686 0.00337 1.80419 A32 1.75053 0.00066 -0.00696 0.00406 -0.00287 1.74766 A33 2.00988 -0.00085 -0.00071 -0.00482 -0.00557 2.00432 A34 2.00619 -0.00074 0.00132 -0.00519 -0.00388 2.00231 A35 1.85647 0.00005 0.00563 -0.00375 0.00190 1.85837 D1 -0.00284 -0.00002 0.00061 -0.00210 -0.00149 -0.00434 D2 3.13822 0.00002 -0.00173 0.00192 0.00019 3.13841 D3 -3.14138 0.00001 -0.00055 0.00139 0.00084 -3.14054 D4 -0.00032 0.00004 -0.00288 0.00541 0.00253 0.00221 D5 -0.00105 0.00001 0.00040 0.00013 0.00053 -0.00052 D6 -3.13473 -0.00001 0.00144 -0.00140 0.00004 -3.13468 D7 3.13749 -0.00002 0.00156 -0.00336 -0.00180 3.13568 D8 0.00381 -0.00004 0.00259 -0.00488 -0.00229 0.00152 D9 0.00244 0.00000 -0.00002 0.00091 0.00089 0.00333 D10 3.13622 0.00006 -0.00337 0.00715 0.00378 3.14000 D11 -3.13862 -0.00003 0.00230 -0.00309 -0.00079 -3.13941 D12 -0.00485 0.00002 -0.00104 0.00315 0.00210 -0.00275 D13 0.00629 -0.00002 0.00163 -0.00197 -0.00034 0.00595 D14 -3.13588 -0.00005 0.00266 -0.00572 -0.00306 -3.13894 D15 3.14000 0.00000 0.00060 -0.00045 0.00014 3.14014 D16 -0.00217 -0.00003 0.00162 -0.00420 -0.00258 -0.00475 D17 3.14039 -0.00004 0.00193 -0.00600 -0.00407 3.13632 D18 0.00354 0.00001 -0.00359 0.00533 0.00175 0.00529 D19 0.00644 -0.00009 0.00520 -0.01209 -0.00689 -0.00045 D20 -3.13041 -0.00004 -0.00032 -0.00075 -0.00108 -3.13148 D21 3.13807 0.00006 -0.00448 0.00890 0.00442 -3.14069 D22 -0.00824 0.00001 0.00102 -0.00237 -0.00135 -0.00960 D23 -0.00295 0.00010 -0.00550 0.01264 0.00714 0.00419 D24 3.13392 0.00005 -0.00000 0.00137 0.00136 3.13529 D25 2.78855 -0.00001 0.02619 -0.00770 0.01850 2.80705 D26 0.59559 0.00009 0.01032 -0.00358 0.00672 0.60231 D27 -1.51379 -0.00012 0.01667 -0.00710 0.00957 -1.50423 D28 -0.34825 0.00005 0.02061 0.00375 0.02437 -0.32388 D29 -2.54121 0.00015 0.00473 0.00787 0.01259 -2.52862 D30 1.63259 -0.00006 0.01108 0.00435 0.01544 1.64803 D31 -1.01743 -0.00012 -0.00571 -0.00727 -0.01303 -1.03046 D32 1.02787 0.00006 -0.00174 -0.00102 -0.00279 1.02508 D33 1.12081 0.00004 0.00756 -0.01183 -0.00424 1.11657 D34 -3.11708 0.00022 0.01154 -0.00558 0.00601 -3.11107 D35 -2.96823 -0.00034 -0.00080 -0.01014 -0.01095 -2.97918 D36 -0.92294 -0.00015 0.00318 -0.00389 -0.00070 -0.92364 D37 -1.12907 -0.00041 -0.02222 -0.01917 -0.04137 -1.17044 D38 2.94919 -0.00020 -0.02076 -0.02112 -0.04187 2.90732 D39 1.03496 -0.00072 -0.02363 -0.02030 -0.04391 0.99105 D40 3.11663 -0.00039 -0.01858 -0.01798 -0.03656 3.08007 D41 0.91170 -0.00018 -0.01711 -0.01992 -0.03706 0.87464 D42 -1.00253 -0.00070 -0.01999 -0.01910 -0.03910 -1.04163 D43 0.95440 -0.00049 -0.01645 -0.01876 -0.03522 0.91918 D44 -1.25053 -0.00028 -0.01499 -0.02071 -0.03572 -1.28625 D45 3.11843 -0.00080 -0.01787 -0.01989 -0.03776 3.08067 D46 -3.08213 -0.00218 -0.03512 -0.04610 -0.08122 3.11983 D47 0.99596 -0.00268 -0.03621 -0.05404 -0.09024 0.90573 D48 -1.24817 -0.00110 -0.04211 -0.04036 -0.08250 -1.33067 D49 3.09947 0.00204 0.03293 0.04139 0.07428 -3.10944 D50 -1.01696 0.00241 0.03289 0.04699 0.07988 -0.93708 D51 1.22933 0.00076 0.03757 0.03356 0.07117 1.30049 Item Value Threshold Converged? Maximum Force 0.002679 0.002500 NO RMS Force 0.000798 0.001667 YES Maximum Displacement 0.178602 0.010000 NO RMS Displacement 0.027054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.488557 0.000000 3 H 2.489694 4.304487 0.000000 4 H 4.312261 2.491668 4.966177 0.000000 5 H 4.302962 4.962725 2.477898 4.291262 0.000000 6 H 5.844824 5.504335 4.654990 3.747212 2.347826 7 H 6.034724 4.908211 5.719694 2.860769 4.105484 8 H 7.101132 5.872637 6.622982 3.484295 4.647019 9 H 6.797449 5.587151 6.691417 3.866507 5.341819 10 H 6.878215 6.682041 5.735266 5.261701 4.004609 11 C 1.088616 2.157770 2.158873 3.410834 3.403340 12 C 2.159788 1.088822 3.402766 2.163875 3.873911 13 C 2.158466 3.401624 1.088621 3.877607 2.155302 14 C 3.407697 2.152080 3.879992 1.086296 3.401874 15 C 3.404486 3.873589 2.153655 3.393953 1.089137 16 C 3.894225 3.407733 3.410409 2.146917 2.156116 17 C 5.412550 4.688557 4.682751 2.722641 2.724286 18 N 6.111731 4.886658 5.781001 2.570317 4.024557 19 O 7.859649 6.926443 7.040981 4.705362 4.884499 20 O 6.074683 4.853321 5.957846 2.990384 4.572422 21 O 6.171840 5.974314 5.005116 4.511952 3.132591 22 P 6.411067 5.598839 5.682294 3.593364 3.732693 6 7 8 9 10 6 H 0.000000 7 H 2.452488 0.000000 8 H 2.458763 1.644516 0.000000 9 H 4.427873 5.045926 4.209729 0.000000 10 H 3.652543 5.575589 4.843775 2.943592 0.000000 11 C 4.778740 5.024205 6.035502 5.901275 5.970422 12 C 4.545082 4.279166 5.241355 5.140390 5.844561 13 C 3.979222 4.813432 5.722839 5.832920 5.250094 14 C 3.403819 3.067066 3.867574 4.158252 4.968330 15 C 2.595265 3.772241 4.495595 4.990170 4.253650 16 C 2.137527 2.706339 3.354695 4.060404 4.072868 17 C 1.105362 2.042283 2.049194 3.637499 3.590193 18 N 2.165603 1.018744 1.019131 4.069283 4.762206 19 O 3.046054 4.066011 2.691878 2.835100 2.851811 20 O 3.622269 4.141667 3.481875 0.975047 2.941555 21 O 2.738604 4.702872 4.141916 2.951581 0.974909 22 P 2.348173 3.582771 2.727629 2.197369 2.204681 11 12 13 14 15 11 C 0.000000 12 C 1.396401 0.000000 13 C 1.395658 2.413673 0.000000 14 C 2.421140 1.394318 2.791391 0.000000 15 C 2.417168 2.784774 1.394783 2.414847 0.000000 16 C 2.805615 2.423762 2.427105 1.400994 1.399731 17 C 4.323953 3.819189 3.816745 2.537802 2.529919 18 N 5.056854 4.242771 4.834123 2.885653 3.697087 19 O 6.799774 6.204090 6.276910 4.902233 4.993301 20 O 5.123802 4.332395 5.046313 3.250984 4.155445 21 O 5.210239 5.079632 4.453759 4.152218 3.357276 22 P 5.366435 4.829531 4.884516 3.606673 3.679070 16 17 18 19 20 16 C 0.000000 17 C 1.518385 0.000000 18 N 2.472275 1.465926 0.000000 19 O 4.141987 2.832928 3.149687 0.000000 20 O 3.127649 2.741005 3.197428 2.634028 0.000000 21 O 3.149774 2.682438 3.953985 2.636262 2.626714 22 P 2.837678 1.852159 2.662891 1.487385 1.637093 21 22 21 O 0.000000 22 P 1.641655 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.535364 -0.440211 0.735624 2 1 0 3.263056 1.510302 1.612922 3 1 0 3.462102 -1.976131 -0.903777 4 1 0 0.927137 1.918537 0.847916 5 1 0 1.138227 -1.559859 -1.656306 6 1 0 -0.686938 -0.098093 -1.866778 7 1 0 -0.233861 2.308706 -1.737399 8 1 0 -1.798945 2.025432 -1.319424 9 1 0 -2.056667 -0.033454 2.343415 10 1 0 -2.053207 -2.411069 0.607999 11 6 0 3.513129 -0.261336 0.406798 12 6 0 2.799039 0.834121 0.896681 13 6 0 2.911561 -1.122600 -0.512007 14 6 0 1.490896 1.068280 0.474716 15 6 0 1.604584 -0.886787 -0.938180 16 6 0 0.882293 0.207362 -0.447894 17 6 0 -0.537081 0.459904 -0.924436 18 7 0 -0.832170 1.892243 -1.025764 19 8 0 -3.250373 0.038870 -0.227117 20 8 0 -1.427115 0.263405 1.660585 21 8 0 -1.439750 -1.849180 0.099671 22 15 0 -1.847981 -0.260552 0.167799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6325461 0.5346948 0.5010809 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.3910663499 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.592126065 A.U. after 12 cycles Convg = 0.6660D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005855163 RMS 0.001128268 Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 2.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00722 0.00757 0.00930 0.01470 0.01884 Eigenvalues --- 0.01918 0.01935 0.01969 0.01997 0.02008 Eigenvalues --- 0.02011 0.02017 0.03357 0.04339 0.05381 Eigenvalues --- 0.05493 0.06106 0.07140 0.09478 0.11352 Eigenvalues --- 0.15146 0.15835 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16018 0.16221 Eigenvalues --- 0.17602 0.19183 0.20051 0.21920 0.22000 Eigenvalues --- 0.22011 0.23487 0.25002 0.33249 0.34424 Eigenvalues --- 0.35525 0.40015 0.40128 0.42197 0.43230 Eigenvalues --- 0.43887 0.43919 0.43936 0.43950 0.43953 Eigenvalues --- 0.43973 0.44021 0.44396 0.44678 0.47148 Eigenvalues --- 0.76934 0.81194 0.98553 0.99371 1.03801 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.21401 -1.02271 -0.29847 0.13196 -0.04515 DIIS coeff's: 0.02037 Cosine: 0.991 > 0.620 Length: 1.205 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05056896 RMS(Int)= 0.00310902 Iteration 2 RMS(Cart)= 0.00341519 RMS(Int)= 0.00004265 Iteration 3 RMS(Cart)= 0.00002955 RMS(Int)= 0.00003337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003337 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05719 -0.00116 -0.00332 0.00107 -0.00224 2.05494 R2 2.05758 -0.00121 -0.00354 0.00105 -0.00249 2.05509 R3 2.05720 -0.00119 -0.00359 0.00111 -0.00248 2.05472 R4 2.05280 -0.00109 -0.00321 0.00110 -0.00211 2.05069 R5 2.05817 -0.00116 -0.00330 0.00109 -0.00221 2.05596 R6 2.08883 -0.00005 -0.00234 0.00133 -0.00101 2.08783 R7 1.92515 -0.00013 0.00017 -0.00094 -0.00077 1.92438 R8 1.92588 -0.00005 -0.00084 -0.00014 -0.00098 1.92490 R9 1.84257 -0.00325 0.00114 -0.00006 0.00108 1.84366 R10 1.84231 -0.00326 0.00078 -0.00011 0.00067 1.84298 R11 2.63882 0.00012 0.00127 -0.00024 0.00103 2.63985 R12 2.63741 0.00013 -0.00029 -0.00002 -0.00030 2.63711 R13 2.63488 0.00022 -0.00075 0.00024 -0.00051 2.63437 R14 2.63576 0.00020 0.00102 -0.00009 0.00093 2.63669 R15 2.64750 0.00014 0.00121 -0.00007 0.00113 2.64862 R16 2.64511 0.00017 0.00026 -0.00007 0.00019 2.64530 R17 2.86933 -0.00031 -0.00348 0.00122 -0.00226 2.86707 R18 2.77020 0.00010 -0.00879 0.00002 -0.00877 2.76143 R19 3.50007 -0.00407 0.01915 -0.00407 0.01509 3.51516 R20 2.81075 -0.00028 -0.00577 0.00195 -0.00381 2.80694 R21 3.09366 -0.00586 0.02804 -0.00053 0.02751 3.12117 R22 3.10228 -0.00574 0.02931 -0.00012 0.02919 3.13147 A1 2.09801 -0.00000 -0.00049 0.00007 -0.00042 2.09759 A2 2.09694 0.00002 0.00004 0.00017 0.00020 2.09714 A3 2.08822 -0.00002 0.00045 -0.00021 0.00023 2.08845 A4 2.09442 0.00002 -0.00025 0.00015 -0.00010 2.09432 A5 2.08818 -0.00001 0.00073 -0.00041 0.00032 2.08850 A6 2.10058 -0.00002 -0.00048 0.00027 -0.00022 2.10037 A7 2.09760 0.00001 -0.00020 0.00034 0.00014 2.09774 A8 2.09034 -0.00003 0.00071 -0.00062 0.00009 2.09043 A9 2.09522 0.00002 -0.00050 0.00027 -0.00024 2.09498 A10 2.11108 -0.00024 -0.00266 0.00045 -0.00221 2.10887 A11 2.07348 0.00017 0.00183 -0.00009 0.00175 2.07522 A12 2.09862 0.00007 0.00084 -0.00038 0.00046 2.09908 A13 2.09234 -0.00012 -0.00147 0.00036 -0.00111 2.09123 A14 2.08641 0.00008 0.00083 -0.00007 0.00076 2.08717 A15 2.10443 0.00004 0.00063 -0.00028 0.00035 2.10478 A16 2.07928 -0.00009 -0.00093 0.00035 -0.00059 2.07869 A17 2.10663 0.00008 0.00053 0.00004 0.00058 2.10721 A18 2.09723 0.00002 0.00036 -0.00032 0.00004 2.09727 A19 1.88634 0.00003 0.00406 -0.00190 0.00195 1.88829 A20 1.98999 -0.00034 0.00976 -0.00200 0.00768 1.99767 A21 1.78280 0.00025 -0.00728 0.00258 -0.00467 1.77813 A22 1.95237 0.00026 0.00417 0.00128 0.00534 1.95771 A23 1.99527 -0.00022 -0.01079 0.00190 -0.00889 1.98638 A24 1.85288 -0.00001 -0.00088 -0.00174 -0.00258 1.85030 A25 1.87803 0.00009 0.00639 -0.00005 0.00628 1.88431 A26 1.90657 -0.00018 0.00487 -0.00170 0.00314 1.90971 A27 1.91619 -0.00000 0.00410 0.00166 0.00574 1.92193 A28 1.95535 -0.00050 -0.02811 -0.00630 -0.03441 1.92094 A29 1.96018 -0.00048 -0.02529 -0.00610 -0.03139 1.92879 A30 2.01800 0.00032 0.00799 0.00488 0.01287 2.03088 A31 1.80419 0.00076 0.00513 0.00130 0.00638 1.81057 A32 1.74766 0.00050 -0.00201 -0.00337 -0.00540 1.74226 A33 2.00432 -0.00057 -0.00819 -0.00075 -0.00901 1.99531 A34 2.00231 -0.00053 -0.00605 -0.00080 -0.00683 1.99548 A35 1.85837 -0.00027 0.00488 -0.00167 0.00325 1.86163 D1 -0.00434 0.00002 -0.00139 0.00255 0.00116 -0.00317 D2 3.13841 0.00002 -0.00041 0.00146 0.00105 3.13946 D3 -3.14054 -0.00002 0.00113 -0.00278 -0.00164 3.14100 D4 0.00221 -0.00002 0.00211 -0.00387 -0.00176 0.00045 D5 -0.00052 -0.00002 0.00084 -0.00216 -0.00132 -0.00184 D6 -3.13468 -0.00002 0.00052 -0.00122 -0.00071 -3.13539 D7 3.13568 0.00002 -0.00168 0.00317 0.00149 3.13717 D8 0.00152 0.00002 -0.00201 0.00411 0.00210 0.00362 D9 0.00333 -0.00002 0.00078 -0.00135 -0.00057 0.00277 D10 3.14000 -0.00003 0.00304 -0.00482 -0.00179 3.13821 D11 -3.13941 -0.00002 -0.00019 -0.00026 -0.00045 -3.13986 D12 -0.00275 -0.00003 0.00206 -0.00374 -0.00167 -0.00442 D13 0.00595 -0.00001 -0.00023 -0.00009 -0.00033 0.00563 D14 -3.13894 0.00002 -0.00260 0.00420 0.00160 -3.13734 D15 3.14014 -0.00001 0.00010 -0.00103 -0.00093 3.13921 D16 -0.00475 0.00002 -0.00227 0.00327 0.00099 -0.00376 D17 3.13632 0.00006 -0.00408 0.00758 0.00350 3.13982 D18 0.00529 0.00001 -0.00106 -0.00010 -0.00116 0.00412 D19 -0.00045 0.00007 -0.00627 0.01098 0.00471 0.00426 D20 -3.13148 0.00002 -0.00325 0.00330 0.00004 -3.13144 D21 -3.14069 -0.00003 0.00403 -0.00649 -0.00246 3.14003 D22 -0.00960 0.00002 0.00103 0.00115 0.00218 -0.00741 D23 0.00419 -0.00006 0.00639 -0.01076 -0.00438 -0.00018 D24 3.13529 -0.00001 0.00339 -0.00312 0.00027 3.13555 D25 2.80705 -0.00016 0.02646 -0.00118 0.02529 2.83234 D26 0.60231 0.00007 0.00823 0.00190 0.01011 0.61242 D27 -1.50423 0.00005 0.01416 0.00182 0.01598 -1.48825 D28 -0.32388 -0.00021 0.02951 -0.00895 0.02058 -0.30330 D29 -2.52862 0.00002 0.01128 -0.00587 0.00540 -2.52323 D30 1.64803 0.00000 0.01721 -0.00595 0.01127 1.65930 D31 -1.03046 -0.00000 -0.02010 -0.00133 -0.02151 -1.05198 D32 1.02508 0.00000 -0.00710 -0.00143 -0.00858 1.01650 D33 1.11657 -0.00001 -0.00422 -0.00440 -0.00858 1.10799 D34 -3.11107 -0.00000 0.00878 -0.00450 0.00435 -3.10672 D35 -2.97918 -0.00013 -0.01571 -0.00241 -0.01812 -2.99729 D36 -0.92364 -0.00012 -0.00270 -0.00251 -0.00518 -0.92882 D37 -1.17044 -0.00018 -0.05208 -0.02024 -0.07226 -1.24270 D38 2.90732 -0.00024 -0.05064 -0.02344 -0.07410 2.83322 D39 0.99105 -0.00032 -0.05666 -0.02096 -0.07759 0.91346 D40 3.08007 -0.00028 -0.04728 -0.02044 -0.06769 3.01238 D41 0.87464 -0.00033 -0.04584 -0.02364 -0.06953 0.80512 D42 -1.04163 -0.00041 -0.05186 -0.02116 -0.07301 -1.11464 D43 0.91918 -0.00046 -0.04485 -0.02202 -0.06685 0.85233 D44 -1.28625 -0.00052 -0.04341 -0.02523 -0.06869 -1.35494 D45 3.08067 -0.00059 -0.04943 -0.02275 -0.07218 3.00849 D46 3.11983 -0.00202 -0.10507 -0.05964 -0.16479 2.95505 D47 0.90573 -0.00263 -0.11389 -0.06638 -0.18022 0.72551 D48 -1.33067 -0.00128 -0.10390 -0.06339 -0.16725 -1.49792 D49 -3.10944 0.00177 0.09575 0.05045 0.14621 -2.96323 D50 -0.93708 0.00221 0.10091 0.05370 0.15464 -0.78244 D51 1.30049 0.00084 0.08968 0.05074 0.14039 1.44089 Item Value Threshold Converged? Maximum Force 0.005855 0.002500 NO RMS Force 0.001128 0.001667 YES Maximum Displacement 0.340938 0.010000 NO RMS Displacement 0.051057 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487352 0.000000 3 H 2.488604 4.302603 0.000000 4 H 4.309056 2.488407 4.964127 0.000000 5 H 4.300678 4.960596 2.476195 4.291182 0.000000 6 H 5.844879 5.507033 4.652386 3.753652 2.343429 7 H 6.035705 4.914763 5.716474 2.873560 4.100643 8 H 7.103294 5.878565 6.621881 3.495068 4.644711 9 H 6.801368 5.571369 6.710330 3.841670 5.364461 10 H 7.019017 6.817521 5.834676 5.348432 4.034726 11 C 1.087429 2.157111 2.157728 3.409147 3.401931 12 C 2.159036 1.087507 3.402096 2.161374 3.873094 13 C 2.157461 3.400743 1.087310 3.876861 2.154100 14 C 3.406488 2.150944 3.879030 1.085179 3.401413 15 C 3.403674 3.872628 2.153069 3.393864 1.087968 16 C 3.893637 3.407202 3.409869 2.147619 2.155712 17 C 5.410773 4.687258 4.681214 2.724538 2.724032 18 N 6.114162 4.894684 5.778328 2.584756 4.019064 19 O 7.848169 6.881829 7.067689 4.654981 4.936187 20 O 5.997363 4.794541 5.888814 2.977567 4.536644 21 O 6.233839 6.039218 5.047091 4.563033 3.148736 22 P 6.401108 5.581356 5.682883 3.577676 3.743742 6 7 8 9 10 6 H 0.000000 7 H 2.463988 0.000000 8 H 2.462193 1.647539 0.000000 9 H 4.424960 5.034534 4.196639 0.000000 10 H 3.577955 5.552625 4.783178 3.086394 0.000000 11 C 4.779798 5.025956 6.038560 5.906475 6.100493 12 C 4.547995 4.284336 5.246440 5.132817 5.970991 13 C 3.978581 4.812676 5.723900 5.847441 5.354891 14 C 3.407378 3.073534 3.873197 4.147035 5.065449 15 C 2.592991 3.769739 4.494943 5.005260 4.322339 16 C 2.137550 2.705463 3.355464 4.065005 4.137674 17 C 1.104830 2.040058 2.048636 3.640703 3.585229 18 N 2.166308 1.018337 1.018612 4.059173 4.740724 19 O 3.091841 4.066864 2.683042 2.750629 2.780136 20 O 3.632920 4.193491 3.565332 0.975621 3.012718 21 O 2.701127 4.706814 4.129572 3.034318 0.975262 22 P 2.350935 3.587185 2.732855 2.187531 2.197653 11 12 13 14 15 11 C 0.000000 12 C 1.396947 0.000000 13 C 1.395498 2.414169 0.000000 14 C 2.421229 1.394048 2.791739 0.000000 15 C 2.417291 2.785127 1.395276 2.415034 0.000000 16 C 2.806214 2.424363 2.427864 1.401592 1.399834 17 C 4.323361 3.818725 3.816333 2.537679 2.528989 18 N 5.060038 4.249258 4.834049 2.893116 3.694461 19 O 6.791651 6.174858 6.292675 4.871728 5.018857 20 O 5.054383 4.273245 4.982022 3.213894 4.109678 21 O 5.271205 5.142447 4.502802 4.206613 3.394229 22 P 5.358662 4.816383 4.883355 3.593942 3.681743 16 17 18 19 20 16 C 0.000000 17 C 1.517190 0.000000 18 N 2.471912 1.461288 0.000000 19 O 4.143985 2.849577 3.134655 0.000000 20 O 3.101892 2.765381 3.260892 2.637267 0.000000 21 O 3.191904 2.694064 3.958199 2.642095 2.653970 22 P 2.835621 1.860143 2.663699 1.485367 1.651651 21 22 21 O 0.000000 22 P 1.657101 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.529261 0.432505 0.753664 2 1 0 -3.252692 -1.525395 1.604498 3 1 0 -3.464534 1.985754 -0.873271 4 1 0 -0.923121 -1.925127 0.826370 5 1 0 -1.146123 1.578206 -1.641659 6 1 0 0.687384 0.136094 -1.865757 7 1 0 0.227124 -2.283093 -1.782489 8 1 0 1.796891 -2.004607 -1.366965 9 1 0 2.068646 -0.045169 2.334188 10 1 0 2.201892 2.399453 0.454854 11 6 0 -3.510019 0.257329 0.417568 12 6 0 -2.792838 -0.842915 0.893565 13 6 0 -2.912836 1.128995 -0.494016 14 6 0 -1.486907 -1.072070 0.462981 15 6 0 -1.607508 0.897623 -0.929195 16 6 0 -0.883277 -0.202911 -0.456069 17 6 0 0.532728 -0.449602 -0.941803 18 7 0 0.830811 -1.874269 -1.071550 19 8 0 3.248210 -0.104254 -0.149982 20 8 0 1.359275 -0.217499 1.686938 21 8 0 1.496603 1.864007 0.046197 22 15 0 1.843290 0.248969 0.178267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6212585 0.5341485 0.5016869 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 837.1930915700 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.593296687 A.U. after 16 cycles Convg = 0.6266D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013916537 RMS 0.002086950 Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.78D+00 RLast= 4.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00387 0.00731 0.00867 0.01472 0.01886 Eigenvalues --- 0.01918 0.01935 0.01969 0.01997 0.02008 Eigenvalues --- 0.02012 0.02018 0.03289 0.04258 0.05395 Eigenvalues --- 0.05498 0.06063 0.07175 0.09365 0.11326 Eigenvalues --- 0.15169 0.15910 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16012 0.16050 0.16277 Eigenvalues --- 0.17575 0.19166 0.20053 0.21979 0.22000 Eigenvalues --- 0.22012 0.23489 0.25003 0.33254 0.34422 Eigenvalues --- 0.35659 0.40015 0.40128 0.41828 0.43232 Eigenvalues --- 0.43887 0.43920 0.43936 0.43950 0.43953 Eigenvalues --- 0.43974 0.44015 0.44396 0.44685 0.46785 Eigenvalues --- 0.76934 0.80973 0.96724 0.99197 1.10387 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 4.60473 -5.31681 -0.66477 2.34535 0.07281 DIIS coeff's: 0.03993 -0.08123 Cosine: 0.795 > 0.560 Length: 3.589 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.10319256 RMS(Int)= 0.04195428 Iteration 2 RMS(Cart)= 0.03599478 RMS(Int)= 0.00424240 Iteration 3 RMS(Cart)= 0.00371592 RMS(Int)= 0.00028886 Iteration 4 RMS(Cart)= 0.00004380 RMS(Int)= 0.00028516 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028516 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05494 -0.00037 -0.00704 0.00218 -0.00485 2.05009 R2 2.05509 -0.00036 -0.00830 0.00321 -0.00510 2.04999 R3 2.05472 -0.00033 -0.00786 0.00294 -0.00492 2.04980 R4 2.05069 -0.00033 -0.00580 0.00157 -0.00423 2.04646 R5 2.05596 -0.00038 -0.00711 0.00220 -0.00490 2.05106 R6 2.08783 0.00020 0.00045 -0.00107 -0.00061 2.08721 R7 1.92438 0.00002 -0.00255 0.00172 -0.00083 1.92354 R8 1.92490 0.00001 -0.00265 0.00116 -0.00148 1.92341 R9 1.84366 -0.00290 -0.01553 0.00330 -0.01224 1.83142 R10 1.84298 -0.00281 -0.01594 0.00344 -0.01250 1.83047 R11 2.63985 -0.00018 0.00084 -0.00076 0.00008 2.63993 R12 2.63711 0.00011 -0.00047 0.00087 0.00040 2.63751 R13 2.63437 0.00020 0.00076 -0.00009 0.00067 2.63503 R14 2.63669 -0.00010 0.00077 -0.00023 0.00054 2.63723 R15 2.64862 -0.00027 -0.00207 0.00180 -0.00027 2.64835 R16 2.64530 -0.00004 -0.00156 0.00191 0.00034 2.64564 R17 2.86707 0.00002 -0.00354 0.00286 -0.00067 2.86640 R18 2.76143 0.00159 0.00312 0.00130 0.00442 2.76585 R19 3.51516 -0.00618 -0.04034 0.00515 -0.03519 3.47997 R20 2.80694 0.00253 0.00451 -0.00206 0.00245 2.80939 R21 3.12117 -0.01392 -0.01368 -0.00573 -0.01941 3.10176 R22 3.13147 -0.01378 -0.01197 -0.00443 -0.01640 3.11506 A1 2.09759 0.00003 0.00055 -0.00075 -0.00020 2.09739 A2 2.09714 0.00002 0.00156 -0.00111 0.00045 2.09759 A3 2.08845 -0.00005 -0.00208 0.00183 -0.00026 2.08820 A4 2.09432 0.00004 0.00132 -0.00033 0.00099 2.09531 A5 2.08850 -0.00005 -0.00193 0.00112 -0.00081 2.08768 A6 2.10037 0.00001 0.00061 -0.00078 -0.00017 2.10019 A7 2.09774 0.00002 0.00141 -0.00057 0.00084 2.09859 A8 2.09043 -0.00007 -0.00241 0.00097 -0.00143 2.08900 A9 2.09498 0.00005 0.00099 -0.00039 0.00060 2.09558 A10 2.10887 0.00003 -0.00778 0.00455 -0.00323 2.10564 A11 2.07522 0.00002 0.00724 -0.00419 0.00305 2.07827 A12 2.09908 -0.00005 0.00054 -0.00034 0.00020 2.09927 A13 2.09123 0.00007 -0.00297 0.00249 -0.00048 2.09074 A14 2.08717 0.00002 0.00264 -0.00143 0.00120 2.08838 A15 2.10478 -0.00008 0.00035 -0.00107 -0.00074 2.10405 A16 2.07869 0.00012 -0.00042 0.00079 0.00036 2.07905 A17 2.10721 -0.00007 -0.00006 0.00018 0.00011 2.10732 A18 2.09727 -0.00005 0.00057 -0.00105 -0.00049 2.09678 A19 1.88829 -0.00008 -0.00337 0.00093 -0.00134 1.88695 A20 1.99767 -0.00029 -0.01167 0.00941 -0.00199 1.99569 A21 1.77813 0.00032 0.00975 0.00102 0.01089 1.78902 A22 1.95771 -0.00024 0.00285 -0.00489 -0.00151 1.95619 A23 1.98638 0.00033 0.00292 -0.00481 -0.00188 1.98450 A24 1.85030 0.00003 -0.00200 -0.00110 -0.00324 1.84706 A25 1.88431 -0.00005 0.01066 -0.00222 0.00867 1.89298 A26 1.90971 0.00014 0.00313 -0.00038 0.00286 1.91257 A27 1.92193 -0.00022 0.00116 -0.00006 0.00122 1.92315 A28 1.92094 0.00031 -0.02582 -0.00756 -0.03338 1.88756 A29 1.92879 0.00040 -0.02390 -0.00206 -0.02596 1.90283 A30 2.03088 0.00005 0.01993 -0.00617 0.01426 2.04513 A31 1.81057 0.00082 0.02668 -0.00211 0.02396 1.83453 A32 1.74226 0.00102 0.00620 0.00463 0.01030 1.75256 A33 1.99531 -0.00038 -0.01843 -0.00441 -0.02334 1.97197 A34 1.99548 -0.00044 -0.02004 0.00203 -0.01842 1.97706 A35 1.86163 -0.00090 -0.00701 0.00765 -0.00121 1.86042 D1 -0.00317 -0.00001 0.00503 -0.00532 -0.00029 -0.00346 D2 3.13946 0.00001 0.00864 -0.00783 0.00081 3.14026 D3 3.14100 0.00001 -0.00526 0.00698 0.00174 -3.14045 D4 0.00045 0.00003 -0.00165 0.00448 0.00283 0.00328 D5 -0.00184 0.00002 -0.00691 0.00936 0.00244 0.00060 D6 -3.13539 -0.00001 -0.00709 0.00805 0.00096 -3.13443 D7 3.13717 -0.00000 0.00336 -0.00294 0.00041 3.13758 D8 0.00362 -0.00003 0.00319 -0.00426 -0.00107 0.00256 D9 0.00277 -0.00002 -0.00368 -0.00019 -0.00385 -0.00108 D10 3.13821 0.00003 -0.00285 0.00386 0.00101 3.13922 D11 -3.13986 -0.00004 -0.00727 0.00231 -0.00494 3.13838 D12 -0.00442 0.00000 -0.00644 0.00636 -0.00008 -0.00450 D13 0.00563 -0.00000 -0.00610 0.00626 0.00016 0.00579 D14 -3.13734 -0.00004 0.00317 -0.00811 -0.00495 3.14089 D15 3.13921 0.00002 -0.00591 0.00756 0.00164 3.14085 D16 -0.00376 -0.00002 0.00335 -0.00681 -0.00347 -0.00723 D17 3.13982 -0.00001 0.01354 -0.01319 0.00037 3.14020 D18 0.00412 0.00006 0.00189 0.00172 0.00363 0.00775 D19 0.00426 -0.00005 0.01281 -0.01719 -0.00439 -0.00013 D20 -3.13144 0.00001 0.00115 -0.00228 -0.00113 -3.13257 D21 3.14003 0.00002 -0.00205 0.00312 0.00106 3.14110 D22 -0.00741 -0.00004 0.00954 -0.01170 -0.00217 -0.00958 D23 -0.00018 0.00006 -0.01130 0.01745 0.00617 0.00598 D24 3.13555 -0.00000 0.00030 0.00264 0.00293 3.13848 D25 2.83234 -0.00053 -0.02632 -0.01569 -0.04211 2.79023 D26 0.61242 0.00008 -0.01246 -0.02509 -0.03743 0.57498 D27 -1.48825 -0.00002 -0.01423 -0.01646 -0.03068 -1.51893 D28 -0.30330 -0.00047 -0.03807 -0.00063 -0.03882 -0.34212 D29 -2.52323 0.00015 -0.02421 -0.01003 -0.03415 -2.55737 D30 1.65930 0.00004 -0.02598 -0.00140 -0.02740 1.63190 D31 -1.05198 0.00029 -0.03971 0.01566 -0.02381 -1.07579 D32 1.01650 0.00018 -0.02346 0.01267 -0.01068 1.00582 D33 1.10799 -0.00025 -0.04860 0.02039 -0.02843 1.07955 D34 -3.10672 -0.00036 -0.03235 0.01740 -0.01530 -3.12203 D35 -2.99729 0.00003 -0.04465 0.01051 -0.03397 -3.03127 D36 -0.92882 -0.00007 -0.02840 0.00752 -0.02084 -0.94966 D37 -1.24270 -0.00006 -0.11485 -0.01998 -0.13502 -1.37772 D38 2.83322 -0.00026 -0.12547 -0.00842 -0.13373 2.69948 D39 0.91346 0.00014 -0.12465 -0.01749 -0.14277 0.77069 D40 3.01238 -0.00030 -0.11966 -0.01952 -0.13907 2.87331 D41 0.80512 -0.00050 -0.13028 -0.00796 -0.13779 0.66733 D42 -1.11464 -0.00010 -0.12946 -0.01703 -0.14683 -1.26147 D43 0.85233 -0.00023 -0.12437 -0.00944 -0.13364 0.71869 D44 -1.35494 -0.00043 -0.13499 0.00211 -0.13235 -1.48729 D45 3.00849 -0.00003 -0.13417 -0.00696 -0.14139 2.86710 D46 2.95505 -0.00205 -0.33702 -0.06666 -0.40403 2.55102 D47 0.72551 -0.00250 -0.37109 -0.05426 -0.42485 0.30066 D48 -1.49792 -0.00093 -0.32399 -0.05984 -0.38399 -1.88191 D49 -2.96323 0.00143 0.28900 0.04063 0.33012 -2.63311 D50 -0.78244 0.00195 0.30772 0.03730 0.34452 -0.43791 D51 1.44089 0.00041 0.26158 0.03908 0.30066 1.74155 Item Value Threshold Converged? Maximum Force 0.013917 0.002500 NO RMS Force 0.002087 0.001667 NO Maximum Displacement 0.732002 0.010000 NO RMS Displacement 0.118585 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485497 0.000000 3 H 2.487424 4.299162 0.000000 4 H 4.303363 2.482492 4.959123 0.000000 5 H 4.296710 4.956088 2.472094 4.289425 0.000000 6 H 5.840987 5.497508 4.654218 3.746866 2.354619 7 H 6.015959 4.858736 5.730502 2.803751 4.134560 8 H 7.100958 5.867774 6.626221 3.485497 4.655083 9 H 6.753631 5.522267 6.654947 3.770092 5.298925 10 H 7.307543 7.114601 6.001181 5.532464 4.019002 11 C 1.084860 2.155518 2.156272 3.406052 3.400036 12 C 2.156826 1.084810 3.400056 2.157885 3.871287 13 C 2.155794 3.398701 1.084708 3.874454 2.151915 14 C 3.404289 2.148535 3.876234 1.082938 3.399636 15 C 3.402169 3.870715 2.150299 3.393211 1.085374 16 C 3.891399 3.404603 3.406916 2.147536 2.154471 17 C 5.408187 4.684480 4.677911 2.726572 2.723659 18 N 6.112067 4.878937 5.786701 2.563729 4.034552 19 O 7.813674 6.811511 7.076036 4.580291 4.976318 20 O 5.885153 4.798756 5.709569 3.086290 4.376802 21 O 6.396726 6.221966 5.135834 4.702107 3.145121 22 P 6.382705 5.584110 5.645226 3.595381 3.701300 6 7 8 9 10 6 H 0.000000 7 H 2.474561 0.000000 8 H 2.459595 1.651723 0.000000 9 H 4.363343 4.888789 4.076883 0.000000 10 H 3.391825 5.422958 4.573054 3.396253 0.000000 11 C 4.778392 5.009283 6.038780 5.853950 6.359378 12 C 4.542990 4.243920 5.241313 5.077568 6.235616 13 C 3.980725 4.818018 5.728313 5.790633 5.539901 14 C 3.400903 3.025863 3.866007 4.077330 5.260611 15 C 2.596712 3.783296 4.500484 4.939506 4.415100 16 C 2.135998 2.695228 3.355876 3.986184 4.230863 17 C 1.104505 2.043762 2.050952 3.549828 3.506119 18 N 2.166774 1.017896 1.017827 3.921086 4.617526 19 O 3.159173 4.032456 2.641386 2.585168 2.636179 20 O 3.613225 4.263582 3.693066 0.969146 3.117956 21 O 2.634499 4.682785 4.059818 3.172072 0.968645 22 P 2.343464 3.571942 2.729634 2.150436 2.167148 11 12 13 14 15 11 C 0.000000 12 C 1.396990 0.000000 13 C 1.395710 2.414210 0.000000 14 C 2.421451 1.394400 2.791547 0.000000 15 C 2.418140 2.785916 1.395560 2.415319 0.000000 16 C 2.806543 2.424680 2.427758 1.401447 1.400015 17 C 4.323339 3.818756 3.815846 2.537321 2.528474 18 N 5.060413 4.240803 4.841294 2.880228 3.703726 19 O 6.762035 6.122785 6.290263 4.818027 5.028952 20 O 4.950712 4.241802 4.834402 3.225261 3.974508 21 O 5.426619 5.311547 4.614373 4.348893 3.463745 22 P 5.342462 4.813822 4.854751 3.595141 3.649691 16 17 18 19 20 16 C 0.000000 17 C 1.516833 0.000000 18 N 2.472277 1.463625 0.000000 19 O 4.125436 2.846452 3.074674 0.000000 20 O 3.045043 2.767903 3.353094 2.609614 0.000000 21 O 3.277951 2.684387 3.930820 2.619991 2.637585 22 P 2.817410 1.841523 2.646459 1.486665 1.641381 21 22 21 O 0.000000 22 P 1.648421 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.530747 0.430429 0.752386 2 1 0 -3.290903 -1.589139 1.501938 3 1 0 -3.428602 2.054597 -0.775565 4 1 0 -0.963442 -1.976388 0.730103 5 1 0 -1.113363 1.656657 -1.545346 6 1 0 0.690411 0.174906 -1.853635 7 1 0 0.210026 -2.252015 -1.801304 8 1 0 1.790452 -1.979048 -1.406424 9 1 0 2.011221 -0.257341 2.282472 10 1 0 2.506127 2.284357 0.084889 11 6 0 -3.513291 0.259964 0.416757 12 6 0 -2.816575 -0.875892 0.836277 13 6 0 -2.895292 1.171349 -0.440835 14 6 0 -1.509246 -1.099118 0.405681 15 6 0 -1.589365 0.945312 -0.877927 16 6 0 -0.884025 -0.188270 -0.456587 17 6 0 0.533552 -0.426714 -0.940738 18 7 0 0.828558 -1.851531 -1.099064 19 8 0 3.216084 -0.252840 -0.004748 20 8 0 1.255183 -0.066278 1.707019 21 8 0 1.653264 1.849225 -0.061944 22 15 0 1.824541 0.230204 0.196370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6298043 0.5358354 0.5009705 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.8116326690 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.596117765 A.U. after 14 cycles Convg = 0.6959D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010212611 RMS 0.001564524 Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.65D-01 RLast= 9.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00338 0.00731 0.00842 0.01474 0.01887 Eigenvalues --- 0.01918 0.01936 0.01969 0.01998 0.02008 Eigenvalues --- 0.02012 0.02018 0.03139 0.04181 0.05397 Eigenvalues --- 0.05472 0.05927 0.07115 0.09139 0.11147 Eigenvalues --- 0.13924 0.15503 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16013 0.16026 0.16238 Eigenvalues --- 0.17479 0.19100 0.19753 0.21964 0.22002 Eigenvalues --- 0.22015 0.23489 0.25008 0.28931 0.33321 Eigenvalues --- 0.34427 0.35994 0.40020 0.40128 0.43225 Eigenvalues --- 0.43887 0.43921 0.43936 0.43951 0.43953 Eigenvalues --- 0.43975 0.44011 0.44398 0.44670 0.46771 Eigenvalues --- 0.53659 0.76935 0.83278 0.99180 1.01334 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.26433 -0.64996 -0.80584 1.25649 0.16544 DIIS coeff's: -0.30095 0.07053 -0.00004 Cosine: 0.683 > 0.490 Length: 1.557 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02519029 RMS(Int)= 0.00030795 Iteration 2 RMS(Cart)= 0.00043478 RMS(Int)= 0.00012333 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012333 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05009 0.00137 0.00379 -0.00042 0.00337 2.05346 R2 2.04999 0.00146 0.00421 -0.00044 0.00377 2.05377 R3 2.04980 0.00143 0.00425 -0.00056 0.00369 2.05349 R4 2.04646 0.00120 0.00355 -0.00061 0.00295 2.04940 R5 2.05106 0.00137 0.00376 -0.00037 0.00339 2.05445 R6 2.08721 0.00007 0.00308 -0.00285 0.00023 2.08744 R7 1.92354 0.00017 -0.00011 0.00092 0.00081 1.92436 R8 1.92341 0.00013 0.00097 -0.00017 0.00080 1.92421 R9 1.83142 0.00358 -0.00130 0.00351 0.00221 1.83363 R10 1.83047 0.00367 -0.00093 0.00348 0.00255 1.83302 R11 2.63993 -0.00026 -0.00149 0.00041 -0.00108 2.63885 R12 2.63751 -0.00014 0.00054 -0.00050 0.00004 2.63755 R13 2.63503 0.00004 0.00093 -0.00023 0.00070 2.63574 R14 2.63723 -0.00030 -0.00102 0.00004 -0.00098 2.63625 R15 2.64835 -0.00036 -0.00089 -0.00021 -0.00110 2.64725 R16 2.64564 -0.00001 0.00013 0.00033 0.00047 2.64611 R17 2.86640 0.00086 0.00387 0.00047 0.00435 2.87074 R18 2.76585 0.00047 0.00930 -0.00278 0.00652 2.77237 R19 3.47997 0.00077 -0.02029 0.00721 -0.01308 3.46690 R20 2.80939 0.00297 0.00551 -0.00057 0.00495 2.81434 R21 3.10176 -0.00958 -0.03033 -0.00229 -0.03262 3.06914 R22 3.11506 -0.01021 -0.03093 -0.00299 -0.03392 3.08115 A1 2.09739 0.00007 0.00037 0.00026 0.00063 2.09802 A2 2.09759 -0.00004 -0.00017 -0.00031 -0.00049 2.09710 A3 2.08820 -0.00003 -0.00019 0.00006 -0.00014 2.08806 A4 2.09531 -0.00009 0.00025 -0.00070 -0.00045 2.09486 A5 2.08768 -0.00001 -0.00074 0.00067 -0.00007 2.08761 A6 2.10019 0.00010 0.00049 0.00004 0.00052 2.10072 A7 2.09859 -0.00005 0.00029 -0.00076 -0.00047 2.09812 A8 2.08900 0.00009 -0.00087 0.00144 0.00057 2.08957 A9 2.09558 -0.00004 0.00057 -0.00068 -0.00011 2.09548 A10 2.10564 0.00037 0.00402 -0.00113 0.00289 2.10853 A11 2.07827 -0.00024 -0.00284 0.00054 -0.00229 2.07598 A12 2.09927 -0.00013 -0.00119 0.00058 -0.00061 2.09866 A13 2.09074 0.00013 0.00230 -0.00099 0.00130 2.09204 A14 2.08838 -0.00019 -0.00120 -0.00025 -0.00145 2.08692 A15 2.10405 0.00005 -0.00110 0.00126 0.00017 2.10422 A16 2.07905 0.00003 0.00141 -0.00124 0.00016 2.07921 A17 2.10732 0.00040 -0.00061 0.00273 0.00210 2.10942 A18 2.09678 -0.00043 -0.00077 -0.00143 -0.00223 2.09455 A19 1.88695 -0.00043 -0.00614 -0.00058 -0.00666 1.88029 A20 1.99569 0.00005 -0.01024 0.00453 -0.00563 1.99005 A21 1.78902 0.00050 0.01066 0.00317 0.01368 1.80270 A22 1.95619 -0.00007 -0.00538 0.00049 -0.00473 1.95146 A23 1.98450 0.00030 0.01106 -0.00574 0.00533 1.98983 A24 1.84706 -0.00027 0.00163 -0.00183 -0.00023 1.84683 A25 1.89298 -0.00014 -0.00744 0.00231 -0.00508 1.88790 A26 1.91257 0.00004 -0.00284 -0.00069 -0.00351 1.90906 A27 1.92315 -0.00007 -0.00314 -0.00135 -0.00446 1.91869 A28 1.88756 0.00064 0.02142 -0.00181 0.01962 1.90717 A29 1.90283 0.00026 0.02040 -0.00410 0.01630 1.91913 A30 2.04513 -0.00180 -0.00505 -0.01147 -0.01677 2.02836 A31 1.83453 0.00052 -0.00263 0.00483 0.00261 1.83714 A32 1.75256 0.00119 0.00303 0.00837 0.01178 1.76434 A33 1.97197 0.00112 0.00465 0.00354 0.00841 1.98038 A34 1.97706 0.00089 0.00406 0.00452 0.00867 1.98573 A35 1.86042 -0.00204 -0.00635 -0.00968 -0.01525 1.84517 D1 -0.00346 0.00002 0.00074 -0.00022 0.00051 -0.00295 D2 3.14026 0.00002 0.00001 0.00029 0.00031 3.14057 D3 -3.14045 -0.00004 -0.00059 -0.00079 -0.00139 3.14135 D4 0.00328 -0.00003 -0.00132 -0.00027 -0.00160 0.00169 D5 0.00060 -0.00004 0.00040 -0.00128 -0.00088 -0.00028 D6 -3.13443 -0.00002 0.00034 -0.00056 -0.00022 -3.13465 D7 3.13758 0.00001 0.00172 -0.00071 0.00103 3.13861 D8 0.00256 0.00003 0.00167 0.00001 0.00169 0.00424 D9 -0.00108 0.00004 -0.00129 0.00334 0.00203 0.00094 D10 3.13922 -0.00004 -0.00224 -0.00051 -0.00275 3.13647 D11 3.13838 0.00004 -0.00057 0.00282 0.00223 3.14061 D12 -0.00450 -0.00004 -0.00152 -0.00103 -0.00255 -0.00705 D13 0.00579 -0.00001 0.00125 -0.00157 -0.00031 0.00548 D14 3.14089 0.00006 0.00075 0.00228 0.00303 -3.13926 D15 3.14085 -0.00003 0.00131 -0.00230 -0.00097 3.13988 D16 -0.00723 0.00004 0.00081 0.00155 0.00237 -0.00486 D17 3.14020 0.00003 0.00309 -0.00123 0.00184 -3.14115 D18 0.00775 -0.00005 0.00421 -0.00905 -0.00486 0.00289 D19 -0.00013 0.00011 0.00396 0.00256 0.00652 0.00640 D20 -3.13257 0.00003 0.00508 -0.00526 -0.00017 -3.13274 D21 3.14110 -0.00004 -0.00414 0.00102 -0.00310 3.13799 D22 -0.00958 0.00005 -0.00526 0.00881 0.00356 -0.00603 D23 0.00598 -0.00011 -0.00362 -0.00282 -0.00645 -0.00047 D24 3.13848 -0.00002 -0.00474 0.00497 0.00021 3.13869 D25 2.79023 -0.00032 -0.03537 0.00188 -0.03346 2.75677 D26 0.57498 -0.00001 -0.01406 -0.00390 -0.01797 0.55701 D27 -1.51893 0.00018 -0.02025 0.00228 -0.01799 -1.53692 D28 -0.34212 -0.00041 -0.03424 -0.00602 -0.04023 -0.38235 D29 -2.55737 -0.00009 -0.01293 -0.01180 -0.02474 -2.58211 D30 1.63190 0.00010 -0.01912 -0.00562 -0.02476 1.60714 D31 -1.07579 0.00054 0.02319 0.01027 0.03361 -1.04218 D32 1.00582 0.00035 0.01055 0.01186 0.02254 1.02835 D33 1.07955 -0.00006 0.00316 0.01345 0.01656 1.09611 D34 -3.12203 -0.00025 -0.00948 0.01504 0.00548 -3.11654 D35 -3.03127 0.00008 0.01481 0.00534 0.02009 -3.01117 D36 -0.94966 -0.00011 0.00217 0.00693 0.00901 -0.94065 D37 -1.37772 0.00018 0.03123 0.00005 0.03129 -1.34643 D38 2.69948 -0.00046 0.03047 -0.00052 0.02989 2.72937 D39 0.77069 0.00116 0.03561 0.00549 0.04133 0.81202 D40 2.87331 0.00025 0.02696 0.00151 0.02837 2.90168 D41 0.66733 -0.00039 0.02620 0.00094 0.02697 0.69430 D42 -1.26147 0.00123 0.03134 0.00695 0.03841 -1.22306 D43 0.71869 0.00035 0.02539 0.00581 0.03115 0.74984 D44 -1.48729 -0.00029 0.02463 0.00524 0.02975 -1.45754 D45 2.86710 0.00133 0.02977 0.01125 0.04119 2.90829 D46 2.55102 -0.00140 0.04320 -0.03953 0.00403 2.55504 D47 0.30066 -0.00025 0.04901 -0.03090 0.01785 0.31851 D48 -1.88191 -0.00063 0.04447 -0.03195 0.01243 -1.86948 D49 -2.63311 0.00052 -0.04697 0.02387 -0.02340 -2.65651 D50 -0.43791 -0.00040 -0.04931 0.01792 -0.03122 -0.46914 D51 1.74155 0.00012 -0.04446 0.01834 -0.02600 1.71555 Item Value Threshold Converged? Maximum Force 0.010213 0.002500 NO RMS Force 0.001565 0.001667 YES Maximum Displacement 0.093174 0.010000 NO RMS Displacement 0.025104 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486989 0.000000 3 H 2.488431 4.301606 0.000000 4 H 4.308061 2.487280 4.962704 0.000000 5 H 4.299807 4.959074 2.475198 4.290011 0.000000 6 H 5.836760 5.491681 4.654196 3.738664 2.357643 7 H 6.026253 4.857940 5.749057 2.788515 4.151923 8 H 7.103168 5.864023 6.633824 3.472919 4.662306 9 H 6.793528 5.577449 6.668288 3.813274 5.288411 10 H 7.269846 7.096154 5.953276 5.531207 3.979498 11 C 1.086644 2.156384 2.157628 3.408623 3.401785 12 C 2.158171 1.086807 3.401124 2.161256 3.872275 13 C 2.156998 3.399909 1.086660 3.876086 2.153727 14 C 3.406360 2.150472 3.878280 1.084498 3.400484 15 C 3.403133 3.871906 2.151795 3.393631 1.087168 16 C 3.892869 3.405876 3.408872 2.146877 2.155284 17 C 5.411943 4.689407 4.680107 2.728172 2.721836 18 N 6.114474 4.874371 5.795386 2.548704 4.043810 19 O 7.822898 6.843047 7.057508 4.611361 4.936243 20 O 5.924754 4.848650 5.725173 3.120036 4.365774 21 O 6.366831 6.201333 5.101569 4.689948 3.112850 22 P 6.388461 5.604110 5.633799 3.617044 3.675410 6 7 8 9 10 6 H 0.000000 7 H 2.459013 0.000000 8 H 2.462182 1.649387 0.000000 9 H 4.368675 4.876524 4.040653 0.000000 10 H 3.434659 5.437321 4.598426 3.358092 0.000000 11 C 4.772863 5.017519 6.039156 5.888240 6.324123 12 C 4.536139 4.245597 5.238285 5.121444 6.212319 13 C 3.977838 4.831892 5.732190 5.807495 5.498236 14 C 3.394811 3.023814 3.861439 4.113294 5.247994 15 C 2.596650 3.797955 4.505749 4.944350 4.381160 16 C 2.133112 2.699570 3.356002 4.001150 4.217723 17 C 1.104627 2.044713 2.051269 3.544505 3.511872 18 N 2.166084 1.018326 1.018250 3.901822 4.633654 19 O 3.137574 4.010393 2.615783 2.601388 2.652464 20 O 3.609364 4.241497 3.646473 0.970318 3.074791 21 O 2.668103 4.681113 4.063998 3.137200 0.969995 22 P 2.348932 3.565685 2.719619 2.149326 2.163101 11 12 13 14 15 11 C 0.000000 12 C 1.396418 0.000000 13 C 1.395733 2.413640 0.000000 14 C 2.421640 1.394772 2.791638 0.000000 15 C 2.417638 2.785108 1.395043 2.415146 0.000000 16 C 2.806231 2.424071 2.427641 1.400866 1.400263 17 C 4.325315 3.821575 3.816710 2.540359 2.529084 18 N 5.061089 4.237356 4.846177 2.874807 3.710473 19 O 6.767418 6.142068 6.277903 4.836332 5.008165 20 O 4.984614 4.282559 4.852139 3.256348 3.978212 21 O 5.396506 5.287087 4.580839 4.329984 3.433211 22 P 5.345788 4.826377 4.846655 3.608794 3.636369 16 17 18 19 20 16 C 0.000000 17 C 1.519133 0.000000 18 N 2.473085 1.467075 0.000000 19 O 4.121737 2.828029 3.063168 0.000000 20 O 3.055197 2.751733 3.321649 2.604258 0.000000 21 O 3.259590 2.678592 3.929331 2.614226 2.594451 22 P 2.818061 1.834603 2.642944 1.489284 1.624120 21 22 21 O 0.000000 22 P 1.630472 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.537634 -0.446188 0.731866 2 1 0 3.311947 1.575728 1.503013 3 1 0 3.416325 -2.057797 -0.797079 4 1 0 0.977144 1.979115 0.746351 5 1 0 1.094867 -1.643204 -1.549109 6 1 0 -0.681661 -0.124953 -1.861113 7 1 0 -0.223800 2.288556 -1.751207 8 1 0 -1.797004 2.008043 -1.342771 9 1 0 -2.044194 0.225190 2.274854 10 1 0 -2.462746 -2.304853 0.106795 11 6 0 3.517066 -0.268163 0.403928 12 6 0 2.828555 0.867618 0.835134 13 6 0 2.888335 -1.172343 -0.453526 14 6 0 1.518932 1.099929 0.415243 15 6 0 1.580963 -0.937616 -0.879938 16 6 0 0.885210 0.199124 -0.450419 17 6 0 -0.536708 0.444285 -0.925614 18 7 0 -0.831897 1.876301 -1.046047 19 8 0 -3.216626 0.233548 -0.047333 20 8 0 -1.287379 0.052687 1.692625 21 8 0 -1.625384 -1.840608 -0.048742 22 15 0 -1.824283 -0.239718 0.187966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6405130 0.5371563 0.5000979 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.1525703836 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.596637362 A.U. after 16 cycles Convg = 0.6262D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002233164 RMS 0.000424964 Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00356 0.00715 0.00839 0.01476 0.01888 Eigenvalues --- 0.01918 0.01937 0.01969 0.01998 0.02008 Eigenvalues --- 0.02012 0.02018 0.02529 0.04246 0.05293 Eigenvalues --- 0.05457 0.06108 0.07042 0.09200 0.11057 Eigenvalues --- 0.14324 0.15312 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16021 0.16237 Eigenvalues --- 0.17512 0.18977 0.20115 0.21893 0.21999 Eigenvalues --- 0.22011 0.23489 0.25000 0.32279 0.33554 Eigenvalues --- 0.34430 0.36170 0.40018 0.40129 0.43198 Eigenvalues --- 0.43875 0.43890 0.43936 0.43946 0.43951 Eigenvalues --- 0.43961 0.44003 0.44397 0.44638 0.45694 Eigenvalues --- 0.50714 0.75451 0.76951 0.99183 1.00375 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.54123 -0.04019 -1.15289 0.80472 0.75880 DIIS coeff's: -0.83778 -0.09017 -0.00162 0.01791 Cosine: 0.799 > 0.500 Length: 1.728 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03594391 RMS(Int)= 0.00271367 Iteration 2 RMS(Cart)= 0.00285052 RMS(Int)= 0.00008000 Iteration 3 RMS(Cart)= 0.00001950 RMS(Int)= 0.00007868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05346 0.00014 0.00315 -0.00159 0.00156 2.05502 R2 2.05377 0.00012 0.00368 -0.00199 0.00168 2.05545 R3 2.05349 0.00011 0.00356 -0.00197 0.00159 2.05508 R4 2.04940 0.00014 0.00273 -0.00139 0.00134 2.05074 R5 2.05445 0.00017 0.00319 -0.00153 0.00165 2.05610 R6 2.08744 -0.00004 0.00009 -0.00056 -0.00046 2.08698 R7 1.92436 -0.00002 0.00028 -0.00009 0.00019 1.92455 R8 1.92421 0.00006 0.00029 -0.00023 0.00006 1.92427 R9 1.83363 0.00189 0.00354 0.00146 0.00499 1.83863 R10 1.83302 0.00198 0.00356 0.00161 0.00517 1.83820 R11 2.63885 -0.00003 -0.00077 0.00034 -0.00043 2.63841 R12 2.63755 0.00004 0.00012 -0.00005 0.00007 2.63762 R13 2.63574 -0.00009 0.00009 -0.00025 -0.00016 2.63557 R14 2.63625 -0.00009 -0.00051 -0.00006 -0.00056 2.63569 R15 2.64725 -0.00011 0.00024 -0.00097 -0.00073 2.64652 R16 2.64611 0.00002 0.00079 -0.00038 0.00042 2.64653 R17 2.87074 0.00030 0.00366 -0.00057 0.00310 2.87384 R18 2.77237 -0.00070 0.00095 -0.00304 -0.00209 2.77028 R19 3.46690 0.00223 -0.00059 0.00511 0.00452 3.47142 R20 2.81434 0.00021 0.00221 0.00007 0.00228 2.81662 R21 3.06914 0.00027 -0.00796 -0.00059 -0.00855 3.06059 R22 3.08115 -0.00053 -0.00696 -0.00217 -0.00914 3.07201 A1 2.09802 -0.00000 -0.00008 0.00015 0.00007 2.09809 A2 2.09710 0.00002 -0.00053 0.00041 -0.00012 2.09698 A3 2.08806 -0.00001 0.00061 -0.00056 0.00005 2.08811 A4 2.09486 -0.00002 -0.00028 -0.00008 -0.00036 2.09450 A5 2.08761 0.00001 0.00021 -0.00006 0.00014 2.08775 A6 2.10072 0.00000 0.00007 0.00014 0.00021 2.10093 A7 2.09812 -0.00002 -0.00015 -0.00018 -0.00033 2.09779 A8 2.08957 0.00004 0.00026 0.00033 0.00059 2.09015 A9 2.09548 -0.00003 -0.00011 -0.00015 -0.00026 2.09522 A10 2.10853 0.00001 0.00314 -0.00183 0.00131 2.10984 A11 2.07598 -0.00005 -0.00247 0.00132 -0.00115 2.07483 A12 2.09866 0.00004 -0.00068 0.00053 -0.00015 2.09851 A13 2.09204 -0.00003 0.00178 -0.00137 0.00041 2.09245 A14 2.08692 0.00001 -0.00122 0.00069 -0.00053 2.08639 A15 2.10422 0.00003 -0.00056 0.00068 0.00012 2.10434 A16 2.07921 -0.00002 0.00065 -0.00062 0.00003 2.07924 A17 2.10942 0.00001 0.00127 0.00025 0.00151 2.11093 A18 2.09455 0.00002 -0.00190 0.00037 -0.00154 2.09301 A19 1.88029 0.00001 -0.00345 0.00082 -0.00296 1.87733 A20 1.99005 0.00004 0.00459 -0.00184 0.00266 1.99271 A21 1.80270 -0.00005 0.00720 -0.00119 0.00597 1.80866 A22 1.95146 0.00023 -0.00212 0.00307 0.00075 1.95221 A23 1.98983 -0.00012 -0.00130 -0.00150 -0.00283 1.98700 A24 1.84683 -0.00014 -0.00338 0.00015 -0.00320 1.84362 A25 1.88790 0.00004 -0.00038 0.00084 0.00035 1.88825 A26 1.90906 0.00003 -0.00109 0.00245 0.00130 1.91037 A27 1.91869 -0.00017 0.00097 -0.00275 -0.00184 1.91685 A28 1.90717 0.00001 -0.01307 0.00138 -0.01170 1.89548 A29 1.91913 -0.00005 -0.01066 -0.00044 -0.01110 1.90803 A30 2.02836 -0.00032 -0.00218 -0.00286 -0.00517 2.02319 A31 1.83714 -0.00040 0.00391 0.00031 0.00436 1.84150 A32 1.76434 -0.00046 0.00330 -0.00087 0.00258 1.76692 A33 1.98038 0.00036 -0.00202 0.00235 0.00048 1.98085 A34 1.98573 0.00040 0.00224 0.00141 0.00382 1.98955 A35 1.84517 0.00036 -0.00589 -0.00059 -0.00602 1.83915 D1 -0.00295 -0.00001 -0.00040 -0.00050 -0.00090 -0.00385 D2 3.14057 0.00000 -0.00206 0.00265 0.00060 3.14117 D3 3.14135 -0.00000 0.00038 -0.00114 -0.00077 3.14058 D4 0.00169 0.00001 -0.00127 0.00201 0.00073 0.00242 D5 -0.00028 -0.00000 0.00205 -0.00207 -0.00002 -0.00030 D6 -3.13465 -0.00001 0.00253 -0.00310 -0.00057 -3.13522 D7 3.13861 -0.00001 0.00126 -0.00142 -0.00016 3.13845 D8 0.00424 -0.00002 0.00175 -0.00246 -0.00071 0.00353 D9 0.00094 -0.00000 0.00001 0.00058 0.00059 0.00153 D10 3.13647 0.00003 -0.00271 0.00434 0.00163 3.13810 D11 3.14061 -0.00001 0.00166 -0.00256 -0.00091 3.13971 D12 -0.00705 0.00002 -0.00107 0.00120 0.00013 -0.00691 D13 0.00548 -0.00001 0.00235 -0.00291 -0.00056 0.00492 D14 -3.13926 -0.00001 0.00060 -0.00132 -0.00073 -3.13998 D15 3.13988 -0.00000 0.00186 -0.00188 -0.00001 3.13987 D16 -0.00486 0.00000 0.00011 -0.00029 -0.00018 -0.00504 D17 -3.14115 -0.00000 0.00026 -0.00024 0.00002 -3.14113 D18 0.00289 0.00001 -0.00187 0.00134 -0.00053 0.00236 D19 0.00640 -0.00003 0.00290 -0.00392 -0.00101 0.00538 D20 -3.13274 -0.00002 0.00077 -0.00234 -0.00156 -3.13431 D21 3.13799 0.00002 -0.00419 0.00505 0.00087 3.13886 D22 -0.00603 0.00001 -0.00206 0.00348 0.00142 -0.00461 D23 -0.00047 0.00002 -0.00243 0.00347 0.00104 0.00057 D24 3.13869 0.00001 -0.00031 0.00190 0.00159 3.14028 D25 2.75677 0.00010 -0.01728 -0.00034 -0.01759 2.73918 D26 0.55701 -0.00012 -0.01862 -0.00069 -0.01935 0.53766 D27 -1.53692 -0.00001 -0.01160 -0.00210 -0.01369 -1.55061 D28 -0.38235 0.00011 -0.01943 0.00126 -0.01814 -0.40049 D29 -2.58211 -0.00011 -0.02078 0.00091 -0.01991 -2.60201 D30 1.60714 -0.00000 -0.01375 -0.00050 -0.01425 1.59290 D31 -1.04218 -0.00005 0.01448 0.00369 0.01808 -1.02409 D32 1.02835 -0.00008 0.01366 0.00456 0.01820 1.04655 D33 1.09611 0.00018 0.01090 0.00580 0.01675 1.11286 D34 -3.11654 0.00014 0.01008 0.00667 0.01687 -3.09968 D35 -3.01117 0.00008 0.00563 0.00595 0.01152 -2.99965 D36 -0.94065 0.00004 0.00482 0.00682 0.01164 -0.92901 D37 -1.34643 0.00023 -0.04157 0.01428 -0.02721 -1.37365 D38 2.72937 0.00031 -0.04064 0.01294 -0.02774 2.70163 D39 0.81202 0.00021 -0.03743 0.01379 -0.02350 0.78851 D40 2.90168 0.00030 -0.04073 0.01475 -0.02596 2.87572 D41 0.69430 0.00038 -0.03980 0.01341 -0.02649 0.66781 D42 -1.22306 0.00028 -0.03659 0.01427 -0.02225 -1.24531 D43 0.74984 0.00019 -0.03452 0.01171 -0.02284 0.72700 D44 -1.45754 0.00027 -0.03359 0.01037 -0.02337 -1.48091 D45 2.90829 0.00017 -0.03038 0.01123 -0.01914 2.88916 D46 2.55504 -0.00097 -0.15149 -0.02731 -0.17873 2.37631 D47 0.31851 -0.00049 -0.15014 -0.02548 -0.17573 0.14278 D48 -1.86948 -0.00150 -0.14815 -0.02837 -0.17649 -2.04598 D49 -2.65651 0.00027 0.11263 0.00985 0.12232 -2.53419 D50 -0.46914 -0.00022 0.11313 0.00654 0.11986 -0.34928 D51 1.71555 0.00076 0.10853 0.01002 0.11852 1.83406 Item Value Threshold Converged? Maximum Force 0.002233 0.002500 YES RMS Force 0.000425 0.001667 YES Maximum Displacement 0.178920 0.010000 NO RMS Displacement 0.036336 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487349 0.000000 3 H 2.488885 4.302582 0.000000 4 H 4.309885 2.489353 4.964305 0.000000 5 H 4.301171 4.960363 2.476691 4.290315 0.000000 6 H 5.835185 5.489060 4.654838 3.734693 2.359393 7 H 6.044586 4.865387 5.772151 2.780578 4.169986 8 H 7.106380 5.861801 6.641031 3.463316 4.668476 9 H 6.759274 5.525018 6.646781 3.742152 5.265353 10 H 7.324846 7.159488 5.974538 5.570450 3.953595 11 C 1.087468 2.156697 2.158159 3.409603 3.402437 12 C 2.158689 1.087699 3.401625 2.162552 3.872672 13 C 2.157640 3.400485 1.087502 3.876844 2.154433 14 C 3.407001 2.151218 3.879185 1.085206 3.400918 15 C 3.403482 3.872322 2.152582 3.393761 1.088042 16 C 3.893365 3.406259 3.409922 2.146399 2.155875 17 C 5.414069 4.692341 4.681449 2.729708 2.720989 18 N 6.118804 4.874048 5.802691 2.540436 4.049611 19 O 7.816261 6.835679 7.054050 4.604191 4.935200 20 O 5.904981 4.862819 5.683179 3.159776 4.323743 21 O 6.389708 6.233987 5.107504 4.718951 3.102068 22 P 6.386442 5.612921 5.622860 3.632040 3.660427 6 7 8 9 10 6 H 0.000000 7 H 2.455068 0.000000 8 H 2.467888 1.649703 0.000000 9 H 4.339169 4.783403 3.937984 0.000000 10 H 3.378260 5.385607 4.524681 3.488571 0.000000 11 C 4.770558 5.033963 6.041117 5.850182 6.371270 12 C 4.532955 4.255178 5.236803 5.071566 6.264862 13 C 3.976880 4.851534 5.736692 5.777502 5.524701 14 C 3.391922 3.027829 3.857896 4.054742 5.286482 15 C 2.596897 3.815450 4.510278 4.912070 4.385719 16 C 2.132139 2.709044 3.356176 3.952361 4.228486 17 C 1.104383 2.044710 2.049054 3.492865 3.481431 18 N 2.166729 1.018429 1.018279 3.806811 4.588675 19 O 3.152931 3.992038 2.588035 2.568067 2.620790 20 O 3.608448 4.259271 3.653693 0.972961 3.110808 21 O 2.666283 4.676479 4.044225 3.194384 0.972732 22 P 2.355904 3.564528 2.708783 2.138954 2.152987 11 12 13 14 15 11 C 0.000000 12 C 1.396188 0.000000 13 C 1.395769 2.413506 0.000000 14 C 2.421513 1.394684 2.791699 0.000000 15 C 2.417233 2.784630 1.394746 2.415021 0.000000 16 C 2.805902 2.423551 2.427659 1.400477 1.400483 17 C 4.326614 3.823408 3.817445 2.542558 2.529586 18 N 5.064211 4.237462 4.851250 2.872637 3.715346 19 O 6.760705 6.135022 6.273144 4.830623 5.005425 20 O 4.965829 4.285516 4.818556 3.270760 3.945911 21 O 5.418010 5.315156 4.592150 4.356735 3.438747 22 P 5.343578 4.831383 4.838605 3.617504 3.627670 16 17 18 19 20 16 C 0.000000 17 C 1.520771 0.000000 18 N 2.474172 1.465968 0.000000 19 O 4.118352 2.826623 3.045778 0.000000 20 O 3.046996 2.754779 3.337028 2.601804 0.000000 21 O 3.274731 2.679757 3.923136 2.614335 2.581078 22 P 2.818897 1.836995 2.641001 1.490492 1.619594 21 22 21 O 0.000000 22 P 1.625638 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.538584 -0.449153 0.729209 2 1 0 3.326333 1.590643 1.475253 3 1 0 3.404210 -2.076215 -0.774257 4 1 0 0.989803 1.996485 0.718418 5 1 0 1.081639 -1.658690 -1.526144 6 1 0 -0.679374 -0.124934 -1.862544 7 1 0 -0.242691 2.288674 -1.756900 8 1 0 -1.808200 2.002193 -1.322587 9 1 0 -2.000937 0.343530 2.243841 10 1 0 -2.518017 -2.269135 -0.009322 11 6 0 3.517459 -0.269706 0.401050 12 6 0 2.836733 0.875927 0.817559 13 6 0 2.881436 -1.182374 -0.441969 14 6 0 1.527246 1.109703 0.398349 15 6 0 1.574399 -0.946317 -0.867702 16 6 0 0.885933 0.200160 -0.451819 17 6 0 -0.538208 0.443737 -0.926410 18 7 0 -0.837782 1.874113 -1.041916 19 8 0 -3.209357 0.258802 -0.020561 20 8 0 -1.268492 0.013811 1.694784 21 8 0 -1.647917 -1.837584 -0.063150 22 15 0 -1.822049 -0.241946 0.194368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6421283 0.5379246 0.4996590 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.4611521066 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.596950306 A.U. after 12 cycles Convg = 0.6867D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003009925 RMS 0.000491437 Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.78D+00 RLast= 3.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00334 0.00695 0.00835 0.01476 0.01718 Eigenvalues --- 0.01890 0.01918 0.01938 0.01969 0.01998 Eigenvalues --- 0.02009 0.02012 0.02018 0.04258 0.05202 Eigenvalues --- 0.05485 0.06158 0.07027 0.09215 0.11008 Eigenvalues --- 0.14247 0.15142 0.15980 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16032 0.16263 Eigenvalues --- 0.17464 0.18980 0.20095 0.21894 0.22000 Eigenvalues --- 0.22011 0.23490 0.25007 0.33186 0.33805 Eigenvalues --- 0.34428 0.36502 0.40020 0.40127 0.43219 Eigenvalues --- 0.43886 0.43905 0.43936 0.43951 0.43955 Eigenvalues --- 0.43973 0.44007 0.44400 0.44658 0.46330 Eigenvalues --- 0.57875 0.75063 0.76965 0.99187 1.00781 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.34527 -0.18110 -0.39039 0.59574 0.05443 DIIS coeff's: -0.87236 0.36059 0.10747 0.00343 -0.02307 Cosine: 0.570 > 0.000 Length: 2.004 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01278669 RMS(Int)= 0.00030714 Iteration 2 RMS(Cart)= 0.00028803 RMS(Int)= 0.00007505 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05502 -0.00042 -0.00021 -0.00041 -0.00062 2.05440 R2 2.05545 -0.00046 -0.00039 -0.00030 -0.00069 2.05476 R3 2.05508 -0.00046 -0.00041 -0.00031 -0.00072 2.05436 R4 2.05074 -0.00033 -0.00018 -0.00026 -0.00044 2.05030 R5 2.05610 -0.00041 -0.00019 -0.00034 -0.00053 2.05557 R6 2.08698 0.00005 -0.00098 0.00106 0.00008 2.08706 R7 1.92455 -0.00006 0.00026 -0.00042 -0.00016 1.92439 R8 1.92427 0.00004 -0.00028 0.00046 0.00018 1.92445 R9 1.83863 -0.00051 0.00228 -0.00143 0.00085 1.83948 R10 1.83820 -0.00047 0.00231 -0.00130 0.00102 1.83921 R11 2.63841 0.00009 0.00015 -0.00009 0.00006 2.63847 R12 2.63762 0.00008 -0.00030 0.00056 0.00026 2.63788 R13 2.63557 0.00002 -0.00024 0.00028 0.00004 2.63561 R14 2.63569 0.00009 -0.00015 0.00017 0.00002 2.63571 R15 2.64652 0.00006 -0.00074 0.00058 -0.00016 2.64635 R16 2.64653 -0.00003 -0.00026 0.00027 0.00001 2.64654 R17 2.87384 -0.00042 -0.00002 -0.00033 -0.00035 2.87349 R18 2.77028 0.00000 -0.00132 0.00078 -0.00054 2.76974 R19 3.47142 0.00218 0.00346 0.00448 0.00794 3.47935 R20 2.81662 -0.00089 0.00086 -0.00090 -0.00004 2.81658 R21 3.06059 0.00301 -0.00083 0.00064 -0.00019 3.06040 R22 3.07201 0.00186 -0.00149 -0.00056 -0.00205 3.06996 A1 2.09809 -0.00001 0.00019 -0.00026 -0.00007 2.09802 A2 2.09698 0.00004 0.00009 0.00015 0.00025 2.09723 A3 2.08811 -0.00004 -0.00029 0.00011 -0.00018 2.08793 A4 2.09450 0.00003 -0.00021 0.00025 0.00004 2.09454 A5 2.08775 0.00002 0.00009 0.00003 0.00013 2.08788 A6 2.10093 -0.00005 0.00012 -0.00027 -0.00016 2.10077 A7 2.09779 0.00000 -0.00026 0.00015 -0.00010 2.09769 A8 2.09015 -0.00002 0.00048 -0.00044 0.00004 2.09019 A9 2.09522 0.00002 -0.00022 0.00028 0.00006 2.09528 A10 2.10984 -0.00017 -0.00110 0.00040 -0.00070 2.10914 A11 2.07483 0.00007 0.00080 -0.00059 0.00021 2.07504 A12 2.09851 0.00010 0.00031 0.00017 0.00048 2.09899 A13 2.09245 -0.00007 -0.00079 0.00042 -0.00037 2.09208 A14 2.08639 0.00004 0.00019 -0.00002 0.00017 2.08656 A15 2.10434 0.00003 0.00061 -0.00041 0.00020 2.10453 A16 2.07924 -0.00007 -0.00052 0.00010 -0.00041 2.07883 A17 2.11093 -0.00006 0.00090 -0.00064 0.00027 2.11120 A18 2.09301 0.00013 -0.00040 0.00054 0.00014 2.09315 A19 1.87733 0.00015 -0.00076 0.00150 0.00090 1.87823 A20 1.99271 -0.00010 -0.00008 0.00033 0.00025 1.99297 A21 1.80866 -0.00012 0.00185 -0.00277 -0.00086 1.80780 A22 1.95221 0.00012 0.00063 0.00146 0.00213 1.95435 A23 1.98700 -0.00027 -0.00179 -0.00065 -0.00243 1.98457 A24 1.84362 0.00019 -0.00010 -0.00025 -0.00036 1.84327 A25 1.88825 -0.00010 0.00115 -0.00174 -0.00057 1.88769 A26 1.91037 0.00019 0.00164 -0.00023 0.00142 1.91178 A27 1.91685 0.00007 -0.00158 0.00148 -0.00009 1.91677 A28 1.89548 0.00100 -0.00062 0.00583 0.00520 1.90068 A29 1.90803 0.00067 -0.00179 0.00412 0.00234 1.91037 A30 2.02319 -0.00081 -0.00440 -0.00327 -0.00751 2.01568 A31 1.84150 0.00071 0.00351 0.00243 0.00581 1.84730 A32 1.76692 0.00054 0.00366 0.00103 0.00457 1.77148 A33 1.98085 0.00007 0.00099 0.00048 0.00130 1.98215 A34 1.98955 0.00016 0.00108 0.00188 0.00286 1.99240 A35 1.83915 -0.00059 -0.00361 -0.00245 -0.00661 1.83254 D1 -0.00385 0.00002 -0.00045 0.00166 0.00120 -0.00265 D2 3.14117 -0.00001 0.00141 -0.00159 -0.00018 3.14098 D3 3.14058 0.00002 -0.00054 0.00143 0.00089 3.14147 D4 0.00242 -0.00000 0.00132 -0.00182 -0.00050 0.00192 D5 -0.00030 0.00000 -0.00109 0.00085 -0.00024 -0.00054 D6 -3.13522 0.00001 -0.00148 0.00195 0.00047 -3.13475 D7 3.13845 -0.00000 -0.00100 0.00108 0.00007 3.13852 D8 0.00353 0.00001 -0.00139 0.00218 0.00078 0.00432 D9 0.00153 -0.00000 0.00126 -0.00101 0.00026 0.00179 D10 3.13810 -0.00003 0.00219 -0.00411 -0.00193 3.13617 D11 3.13971 0.00003 -0.00059 0.00222 0.00164 3.14135 D12 -0.00691 -0.00000 0.00033 -0.00088 -0.00055 -0.00746 D13 0.00492 0.00000 -0.00178 0.00154 -0.00025 0.00467 D14 -3.13998 0.00000 -0.00057 0.00125 0.00068 -3.13930 D15 3.13987 -0.00001 -0.00140 0.00045 -0.00096 3.13891 D16 -0.00504 -0.00001 -0.00018 0.00016 -0.00003 -0.00507 D17 -3.14113 -0.00002 -0.00101 0.00014 -0.00086 3.14119 D18 0.00236 -0.00002 -0.00164 0.00008 -0.00154 0.00082 D19 0.00538 0.00001 -0.00189 0.00319 0.00129 0.00667 D20 -3.13431 0.00001 -0.00251 0.00313 0.00061 -3.13370 D21 3.13886 0.00000 0.00305 -0.00312 -0.00008 3.13879 D22 -0.00461 -0.00001 0.00367 -0.00306 0.00060 -0.00401 D23 0.00057 0.00000 0.00182 -0.00283 -0.00100 -0.00044 D24 3.14028 -0.00001 0.00244 -0.00277 -0.00033 3.13995 D25 2.73918 0.00008 -0.00367 -0.00092 -0.00461 2.73457 D26 0.53766 0.00002 -0.00365 -0.00343 -0.00706 0.53060 D27 -1.55061 -0.00012 -0.00272 -0.00372 -0.00643 -1.55704 D28 -0.40049 0.00009 -0.00430 -0.00098 -0.00530 -0.40580 D29 -2.60201 0.00003 -0.00428 -0.00348 -0.00775 -2.60976 D30 1.59290 -0.00011 -0.00334 -0.00378 -0.00712 1.58578 D31 -1.02409 -0.00014 0.00403 -0.00336 0.00067 -1.02342 D32 1.04655 -0.00010 0.00552 -0.00473 0.00078 1.04733 D33 1.11286 0.00008 0.00373 0.00004 0.00375 1.11662 D34 -3.09968 0.00011 0.00523 -0.00133 0.00386 -3.09582 D35 -2.99965 -0.00006 0.00180 -0.00004 0.00180 -2.99785 D36 -0.92901 -0.00003 0.00329 -0.00141 0.00191 -0.92709 D37 -1.37365 0.00040 -0.00050 0.01326 0.01274 -1.36091 D38 2.70163 0.00031 -0.00138 0.01297 0.01165 2.71328 D39 0.78851 0.00053 0.00100 0.01450 0.01531 0.80383 D40 2.87572 0.00043 -0.00015 0.01349 0.01338 2.88910 D41 0.66781 0.00034 -0.00103 0.01320 0.01229 0.68010 D42 -1.24531 0.00055 0.00135 0.01472 0.01596 -1.22935 D43 0.72700 0.00031 0.00018 0.01223 0.01246 0.73946 D44 -1.48091 0.00022 -0.00071 0.01194 0.01137 -1.46954 D45 2.88916 0.00044 0.00167 0.01347 0.01504 2.90419 D46 2.37631 -0.00082 -0.04062 -0.02523 -0.06596 2.31035 D47 0.14278 -0.00036 -0.03858 -0.02321 -0.06162 0.08116 D48 -2.04598 -0.00018 -0.03709 -0.02411 -0.06127 -2.10724 D49 -2.53419 0.00025 0.02595 0.00643 0.03246 -2.50173 D50 -0.34928 -0.00030 0.02393 0.00416 0.02796 -0.32132 D51 1.83406 -0.00054 0.02236 0.00418 0.02659 1.86065 Item Value Threshold Converged? Maximum Force 0.003010 0.002500 NO RMS Force 0.000491 0.001667 YES Maximum Displacement 0.068083 0.010000 NO RMS Displacement 0.012743 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487002 0.000000 3 H 2.488802 4.302015 0.000000 4 H 4.309012 2.488539 4.963403 0.000000 5 H 4.300713 4.959731 2.476062 4.289943 0.000000 6 H 5.835884 5.488504 4.656458 3.733932 2.362486 7 H 6.051064 4.866529 5.781531 2.777102 4.179142 8 H 7.108098 5.861999 6.643396 3.462750 4.671116 9 H 6.766920 5.519961 6.659981 3.723902 5.274763 10 H 7.314200 7.158587 5.954886 5.575853 3.933480 11 C 1.087141 2.156445 2.157904 3.409091 3.402197 12 C 2.158406 1.087334 3.401276 2.161958 3.872406 13 C 2.157643 3.400222 1.087119 3.876324 2.153987 14 C 3.406637 2.151013 3.878509 1.084974 3.400437 15 C 3.403417 3.871972 2.152300 3.393358 1.087760 16 C 3.893427 3.406137 3.409689 2.146258 2.155754 17 C 5.413947 4.692095 4.681109 2.729953 2.721117 18 N 6.120929 4.874238 5.805693 2.539157 4.052848 19 O 7.816579 6.844569 7.045082 4.616855 4.922130 20 O 5.920826 4.880884 5.694735 3.177802 4.332320 21 O 6.374702 6.224217 5.091840 4.717595 3.094181 22 P 6.385856 5.617114 5.617862 3.640351 3.654900 6 7 8 9 10 6 H 0.000000 7 H 2.455936 0.000000 8 H 2.468098 1.649373 0.000000 9 H 4.335299 4.748420 3.896563 0.000000 10 H 3.375359 5.386151 4.526446 3.532548 0.000000 11 C 4.771582 5.040685 6.043085 5.856035 6.361507 12 C 4.533216 4.258854 5.237873 5.069006 6.261088 13 C 3.978469 4.860224 5.739032 5.786819 5.509233 14 C 3.391710 3.029769 3.858393 4.045518 5.285346 15 C 2.598848 3.823811 4.512417 4.918218 4.370711 16 C 2.132686 2.713643 3.357065 3.948834 4.222695 17 C 1.104424 2.045369 2.048813 3.482150 3.480890 18 N 2.166680 1.018344 1.018376 3.770936 4.589811 19 O 3.143070 3.989114 2.583932 2.571258 2.621098 20 O 3.617691 4.263832 3.648652 0.973413 3.117116 21 O 2.681843 4.686198 4.053947 3.214760 0.973270 22 P 2.358948 3.568196 2.709821 2.142806 2.154000 11 12 13 14 15 11 C 0.000000 12 C 1.396221 0.000000 13 C 1.395906 2.413529 0.000000 14 C 2.421451 1.394706 2.791406 0.000000 15 C 2.417403 2.784647 1.394759 2.414660 0.000000 16 C 2.806293 2.423831 2.427810 1.400390 1.400488 17 C 4.326820 3.823530 3.817439 2.542516 2.529530 18 N 5.066633 4.238759 4.854237 2.873236 3.718187 19 O 6.760970 6.140403 6.267405 4.836652 4.997631 20 O 4.981997 4.303038 4.831856 3.287974 3.957656 21 O 5.404695 5.305048 4.578178 4.350839 3.428786 22 P 5.343484 4.834184 4.835527 3.621705 3.624316 16 17 18 19 20 16 C 0.000000 17 C 1.520588 0.000000 18 N 2.475567 1.465682 0.000000 19 O 4.116890 2.823733 3.045292 0.000000 20 O 3.061356 2.764200 3.338506 2.602806 0.000000 21 O 3.270604 2.687320 3.930165 2.615805 2.573623 22 P 2.820197 1.841195 2.643988 1.490470 1.619493 21 22 21 O 0.000000 22 P 1.624552 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.538311 -0.454794 0.726284 2 1 0 3.330862 1.586106 1.475931 3 1 0 3.399559 -2.076849 -0.779145 4 1 0 0.995594 1.998106 0.721207 5 1 0 1.078324 -1.653030 -1.529564 6 1 0 -0.678838 -0.110140 -1.866034 7 1 0 -0.247438 2.304488 -1.743199 8 1 0 -1.810792 2.010699 -1.307258 9 1 0 -2.004836 0.390244 2.231057 10 1 0 -2.504808 -2.276364 -0.031270 11 6 0 3.517626 -0.272919 0.399178 12 6 0 2.839305 0.873222 0.818312 13 6 0 2.878955 -1.182918 -0.444952 14 6 0 1.530053 1.110185 0.400086 15 6 0 1.572278 -0.943171 -0.869769 16 6 0 0.886464 0.204235 -0.452052 17 6 0 -0.536982 0.451956 -0.925993 18 7 0 -0.839301 1.882337 -1.030099 19 8 0 -3.209141 0.248323 -0.036292 20 8 0 -1.283511 0.010998 1.698707 21 8 0 -1.634828 -1.840615 -0.053902 22 15 0 -1.821813 -0.245867 0.193048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6390281 0.5380835 0.4993227 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.2336739576 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.597080077 A.U. after 11 cycles Convg = 0.6254D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002762627 RMS 0.000409743 Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.20D+00 RLast= 1.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00240 0.00713 0.00827 0.00965 0.01476 Eigenvalues --- 0.01890 0.01918 0.01946 0.01969 0.01998 Eigenvalues --- 0.02009 0.02015 0.02018 0.04245 0.05136 Eigenvalues --- 0.05482 0.05984 0.07029 0.09239 0.11025 Eigenvalues --- 0.14687 0.15217 0.15957 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16079 0.16434 Eigenvalues --- 0.17480 0.18984 0.20640 0.21832 0.21998 Eigenvalues --- 0.22014 0.23487 0.25017 0.30655 0.33382 Eigenvalues --- 0.34429 0.36785 0.40027 0.40138 0.43205 Eigenvalues --- 0.43810 0.43888 0.43935 0.43940 0.43951 Eigenvalues --- 0.43959 0.44000 0.44390 0.44642 0.45052 Eigenvalues --- 0.55197 0.76711 0.77409 0.98760 1.00211 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.93628 -1.70104 -0.64765 0.06270 0.98750 DIIS coeff's: -0.90328 -0.50871 0.71691 0.10978 -0.04315 DIIS coeff's: -0.00934 Cosine: 0.529 > 0.000 Length: 2.233 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03829169 RMS(Int)= 0.00088635 Iteration 2 RMS(Cart)= 0.00100166 RMS(Int)= 0.00011604 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00011604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05440 -0.00020 -0.00239 0.00102 -0.00136 2.05303 R2 2.05476 -0.00022 -0.00294 0.00142 -0.00152 2.05324 R3 2.05436 -0.00021 -0.00292 0.00142 -0.00149 2.05286 R4 2.05030 -0.00015 -0.00175 0.00088 -0.00086 2.04944 R5 2.05557 -0.00022 -0.00222 0.00088 -0.00134 2.05423 R6 2.08706 0.00005 0.00028 0.00038 0.00066 2.08772 R7 1.92439 0.00001 -0.00071 0.00053 -0.00018 1.92421 R8 1.92445 -0.00004 -0.00002 0.00014 0.00012 1.92457 R9 1.83948 -0.00119 -0.00013 -0.00175 -0.00188 1.83761 R10 1.83921 -0.00107 0.00021 -0.00139 -0.00118 1.83803 R11 2.63847 0.00005 0.00039 -0.00022 0.00016 2.63864 R12 2.63788 -0.00000 0.00026 0.00005 0.00031 2.63819 R13 2.63561 0.00004 -0.00017 0.00047 0.00030 2.63591 R14 2.63571 0.00005 0.00001 0.00007 0.00008 2.63579 R15 2.64635 0.00010 -0.00119 0.00138 0.00019 2.64654 R16 2.64654 0.00001 -0.00095 0.00104 0.00009 2.64663 R17 2.87349 -0.00050 -0.00205 -0.00155 -0.00360 2.86989 R18 2.76974 -0.00022 -0.00154 -0.00110 -0.00264 2.76710 R19 3.47935 0.00068 0.01607 -0.00134 0.01473 3.49409 R20 2.81658 -0.00080 -0.00015 -0.00112 -0.00127 2.81531 R21 3.06040 0.00276 0.00333 0.00157 0.00490 3.06530 R22 3.06996 0.00189 -0.00104 0.00088 -0.00016 3.06980 A1 2.09802 -0.00000 0.00006 -0.00006 -0.00001 2.09801 A2 2.09723 0.00000 0.00093 -0.00059 0.00034 2.09757 A3 2.08793 -0.00000 -0.00098 0.00065 -0.00033 2.08760 A4 2.09454 0.00002 0.00030 0.00001 0.00032 2.09485 A5 2.08788 -0.00000 -0.00017 0.00021 0.00004 2.08792 A6 2.10077 -0.00002 -0.00013 -0.00023 -0.00036 2.10041 A7 2.09769 0.00001 0.00003 -0.00001 0.00002 2.09771 A8 2.09019 -0.00004 -0.00031 -0.00011 -0.00042 2.08977 A9 2.09528 0.00003 0.00028 0.00013 0.00040 2.09568 A10 2.10914 -0.00008 -0.00287 0.00120 -0.00167 2.10746 A11 2.07504 0.00005 0.00177 -0.00096 0.00081 2.07584 A12 2.09899 0.00003 0.00109 -0.00022 0.00088 2.09987 A13 2.09208 -0.00003 -0.00151 0.00067 -0.00084 2.09124 A14 2.08656 0.00003 0.00094 -0.00029 0.00064 2.08721 A15 2.10453 -0.00000 0.00058 -0.00039 0.00020 2.10473 A16 2.07883 -0.00003 -0.00084 0.00006 -0.00078 2.07805 A17 2.11120 -0.00012 -0.00039 -0.00043 -0.00082 2.11039 A18 2.09315 0.00015 0.00123 0.00037 0.00160 2.09474 A19 1.87823 0.00011 0.00314 0.00120 0.00453 1.88276 A20 1.99297 -0.00004 -0.00002 -0.00115 -0.00113 1.99183 A21 1.80780 -0.00010 -0.00675 0.00233 -0.00432 1.80348 A22 1.95435 0.00000 0.00553 -0.00186 0.00380 1.95815 A23 1.98457 -0.00002 -0.00299 0.00046 -0.00253 1.98204 A24 1.84327 0.00003 -0.00061 -0.00072 -0.00131 1.84196 A25 1.88769 0.00001 0.00011 -0.00200 -0.00180 1.88589 A26 1.91178 0.00002 0.00361 -0.00262 0.00103 1.91282 A27 1.91677 -0.00006 -0.00122 -0.00122 -0.00240 1.91437 A28 1.90068 0.00021 0.01459 -0.00396 0.01063 1.91131 A29 1.91037 0.00018 0.00745 -0.00129 0.00617 1.91653 A30 2.01568 -0.00044 -0.01218 -0.00394 -0.01593 1.99975 A31 1.84730 0.00031 0.00830 0.00140 0.00935 1.85666 A32 1.77148 0.00016 0.00445 0.00230 0.00647 1.77795 A33 1.98215 0.00014 0.00571 0.00061 0.00632 1.98848 A34 1.99240 0.00022 0.00630 0.00293 0.00924 2.00165 A35 1.83254 -0.00038 -0.01147 -0.00322 -0.01551 1.81703 D1 -0.00265 -0.00001 0.00263 -0.00219 0.00045 -0.00220 D2 3.14098 -0.00000 0.00140 -0.00126 0.00014 3.14112 D3 3.14147 0.00000 0.00110 -0.00053 0.00058 -3.14114 D4 0.00192 0.00001 -0.00014 0.00040 0.00026 0.00218 D5 -0.00054 0.00001 -0.00243 0.00286 0.00043 -0.00011 D6 -3.13475 -0.00000 -0.00127 0.00104 -0.00023 -3.13497 D7 3.13852 -0.00000 -0.00089 0.00121 0.00030 3.13883 D8 0.00432 -0.00001 0.00026 -0.00061 -0.00035 0.00396 D9 0.00179 -0.00001 0.00058 -0.00153 -0.00094 0.00085 D10 3.13617 0.00002 -0.00181 0.00229 0.00048 3.13665 D11 3.14135 -0.00002 0.00182 -0.00246 -0.00063 3.14072 D12 -0.00746 0.00001 -0.00058 0.00137 0.00079 -0.00667 D13 0.00467 0.00001 -0.00253 0.00281 0.00027 0.00494 D14 -3.13930 -0.00002 0.00147 -0.00274 -0.00128 -3.14058 D15 3.13891 0.00002 -0.00369 0.00462 0.00093 3.13983 D16 -0.00507 -0.00001 0.00032 -0.00093 -0.00062 -0.00569 D17 3.14119 -0.00000 -0.00125 0.00088 -0.00035 3.14084 D18 0.00082 -0.00000 -0.00163 -0.00022 -0.00184 -0.00103 D19 0.00667 -0.00003 0.00114 -0.00288 -0.00174 0.00493 D20 -3.13370 -0.00003 0.00075 -0.00398 -0.00323 -3.13693 D21 3.13879 0.00000 0.00300 -0.00287 0.00012 3.13890 D22 -0.00401 0.00000 0.00337 -0.00178 0.00159 -0.00242 D23 -0.00044 0.00003 -0.00101 0.00267 0.00166 0.00123 D24 3.13995 0.00003 -0.00063 0.00376 0.00313 -3.14010 D25 2.73457 0.00005 -0.00084 0.00085 -0.00002 2.73455 D26 0.53060 0.00002 -0.00733 0.00272 -0.00457 0.52603 D27 -1.55704 -0.00001 -0.00856 0.00470 -0.00385 -1.56090 D28 -0.40580 0.00005 -0.00122 -0.00026 -0.00152 -0.40732 D29 -2.60976 0.00002 -0.00771 0.00161 -0.00607 -2.61584 D30 1.58578 -0.00001 -0.00894 0.00358 -0.00535 1.58042 D31 -1.02342 -0.00012 -0.00566 -0.01058 -0.01623 -1.03965 D32 1.04733 -0.00014 -0.00386 -0.01534 -0.01924 1.02809 D33 1.11662 -0.00000 0.00334 -0.01132 -0.00800 1.10861 D34 -3.09582 -0.00002 0.00514 -0.01608 -0.01101 -3.10683 D35 -2.99785 -0.00001 0.00259 -0.01238 -0.00969 -3.00754 D36 -0.92709 -0.00002 0.00439 -0.01714 -0.01270 -0.93980 D37 -1.36091 0.00040 0.04270 0.01545 0.05807 -1.30283 D38 2.71328 0.00028 0.03712 0.01631 0.05360 2.76688 D39 0.80383 0.00054 0.04684 0.01850 0.06506 0.86889 D40 2.88910 0.00034 0.04417 0.01236 0.05651 2.94562 D41 0.68010 0.00022 0.03859 0.01322 0.05204 0.73215 D42 -1.22935 0.00047 0.04831 0.01541 0.06351 -1.16584 D43 0.73946 0.00032 0.03925 0.01492 0.05423 0.79369 D44 -1.46954 0.00020 0.03368 0.01578 0.04975 -1.41979 D45 2.90419 0.00046 0.04339 0.01798 0.06122 2.96541 D46 2.31035 -0.00049 -0.07298 -0.02695 -0.10001 2.21034 D47 0.08116 -0.00026 -0.06771 -0.02335 -0.09102 -0.00987 D48 -2.10724 -0.00035 -0.07035 -0.02512 -0.09544 -2.20268 D49 -2.50173 -0.00010 0.02102 0.00098 0.02226 -2.47946 D50 -0.32132 -0.00040 0.01311 -0.00065 0.01231 -0.30901 D51 1.86065 -0.00037 0.01524 -0.00035 0.01478 1.87543 Item Value Threshold Converged? Maximum Force 0.002763 0.002500 NO RMS Force 0.000410 0.001667 YES Maximum Displacement 0.170845 0.010000 NO RMS Displacement 0.038200 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486616 0.000000 3 H 2.488544 4.300975 0.000000 4 H 4.307247 2.486541 4.961577 0.000000 5 H 4.299438 4.958525 2.474165 4.289731 0.000000 6 H 5.840374 5.490235 4.661656 3.734223 2.369290 7 H 6.051616 4.860190 5.786114 2.766168 4.185946 8 H 7.109251 5.864930 6.641179 3.467485 4.668215 9 H 6.808697 5.524537 6.718548 3.691887 5.322107 10 H 7.239944 7.103388 5.883300 5.553542 3.894045 11 C 1.086419 2.156051 2.157409 3.408056 3.401590 12 C 2.157882 1.086530 3.400584 2.160714 3.872004 13 C 2.157397 3.399645 1.086327 3.875289 2.152921 14 C 3.405999 2.150518 3.877126 1.084517 3.399756 15 C 3.403238 3.871476 2.151426 3.392979 1.087050 16 C 3.893581 3.406051 3.408961 2.146471 2.155607 17 C 5.412216 4.689470 4.679724 2.728539 2.722296 18 N 6.123135 4.874517 5.807786 2.538593 4.055644 19 O 7.818926 6.869881 7.022745 4.652344 4.888844 20 O 5.970254 4.908405 5.754904 3.187564 4.388285 21 O 6.305180 6.159845 5.040022 4.680826 3.082257 22 P 6.382787 5.617162 5.613555 3.646749 3.655126 6 7 8 9 10 6 H 0.000000 7 H 2.460193 0.000000 8 H 2.457645 1.648273 0.000000 9 H 4.328641 4.675845 3.817539 0.000000 10 H 3.395240 5.410699 4.567563 3.586871 0.000000 11 C 4.776481 5.041498 6.044537 5.894084 6.295074 12 C 4.536402 4.255322 5.240463 5.084203 6.206881 13 C 3.983833 4.863595 5.738192 5.835811 5.444313 14 C 3.392928 3.023326 3.860309 4.043953 5.248826 15 C 2.603911 3.827316 4.510306 4.959007 4.322987 16 C 2.134680 2.712266 3.355773 3.961796 4.192207 17 C 1.104776 2.044775 2.045980 3.467004 3.488940 18 N 2.164947 1.018251 1.018438 3.698398 4.610651 19 O 3.104308 3.993924 2.592791 2.589738 2.635708 20 O 3.640171 4.251791 3.625263 0.972421 3.113818 21 O 2.723814 4.707746 4.087389 3.242983 0.972644 22 P 2.362491 3.574302 2.716515 2.151825 2.157740 11 12 13 14 15 11 C 0.000000 12 C 1.396308 0.000000 13 C 1.396070 2.413512 0.000000 14 C 2.421413 1.394865 2.790816 0.000000 15 C 2.417862 2.784956 1.394800 2.414236 0.000000 16 C 2.807167 2.424664 2.428025 1.400490 1.400537 17 C 4.325806 3.821958 3.816575 2.540334 2.529060 18 N 5.069260 4.240242 4.856714 2.873306 3.720156 19 O 6.763410 6.157160 6.254235 4.855733 4.979274 20 O 5.032177 4.340281 4.889453 3.318368 4.012957 21 O 5.341396 5.245088 4.525328 4.305888 3.394667 22 P 5.342085 4.834865 4.833384 3.624979 3.624270 16 17 18 19 20 16 C 0.000000 17 C 1.518680 0.000000 18 N 2.475992 1.464284 0.000000 19 O 4.115000 2.815966 3.054451 0.000000 20 O 3.102531 2.782337 3.321767 2.609826 0.000000 21 O 3.241386 2.700596 3.945367 2.622955 2.560207 22 P 2.823153 1.848992 2.648262 1.489798 1.622087 21 22 21 O 0.000000 22 P 1.624466 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.533823 -0.461761 0.728463 2 1 0 3.325577 1.572127 1.494427 3 1 0 3.398585 -2.066506 -0.797605 4 1 0 0.994849 1.993429 0.737395 5 1 0 1.081950 -1.633911 -1.550968 6 1 0 -0.681267 -0.084545 -1.873558 7 1 0 -0.248494 2.331776 -1.710319 8 1 0 -1.813153 2.019306 -1.296788 9 1 0 -2.046794 0.490764 2.193566 10 1 0 -2.425519 -2.318528 -0.004182 11 6 0 3.515154 -0.275702 0.399828 12 6 0 2.836273 0.866688 0.828479 13 6 0 2.878339 -1.176042 -0.456248 14 6 0 1.528539 1.108690 0.407868 15 6 0 1.573270 -0.930920 -0.883072 16 6 0 0.886210 0.212024 -0.455135 17 6 0 -0.535136 0.465107 -0.926426 18 7 0 -0.844016 1.894004 -1.009931 19 8 0 -3.213361 0.194870 -0.099535 20 8 0 -1.334206 0.044248 1.705259 21 8 0 -1.573316 -1.849727 -0.000714 22 15 0 -1.822684 -0.255625 0.187816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6325695 0.5385178 0.4995135 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 839.8571025067 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.597307089 A.U. after 11 cycles Convg = 0.7259D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002175905 RMS 0.000333192 Step number 12 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.84D+00 RLast= 2.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00195 0.00612 0.00743 0.00849 0.01475 Eigenvalues --- 0.01890 0.01919 0.01946 0.01969 0.01998 Eigenvalues --- 0.02009 0.02015 0.02018 0.04259 0.05067 Eigenvalues --- 0.05467 0.05998 0.07056 0.09282 0.10976 Eigenvalues --- 0.14820 0.15254 0.15955 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16025 0.16088 0.16458 Eigenvalues --- 0.17501 0.19003 0.21599 0.21773 0.21997 Eigenvalues --- 0.22024 0.23492 0.24980 0.32728 0.34421 Eigenvalues --- 0.34537 0.38626 0.40072 0.40263 0.43163 Eigenvalues --- 0.43670 0.43889 0.43936 0.43949 0.43956 Eigenvalues --- 0.43963 0.43999 0.44365 0.44512 0.44787 Eigenvalues --- 0.54203 0.74650 0.76966 0.98713 1.00058 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.83546 -1.57085 0.98854 -0.59563 0.34213 DIIS coeff's: -0.00151 -0.55751 0.50755 0.10049 -0.08335 DIIS coeff's: 0.05089 -0.01622 Cosine: 0.672 > 0.500 Length: 1.566 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03866415 RMS(Int)= 0.00062843 Iteration 2 RMS(Cart)= 0.00091113 RMS(Int)= 0.00004878 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00004877 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05303 0.00028 -0.00044 0.00057 0.00013 2.05317 R2 2.05324 0.00032 -0.00051 0.00067 0.00016 2.05340 R3 2.05286 0.00033 -0.00044 0.00066 0.00021 2.05308 R4 2.04944 0.00019 -0.00010 0.00024 0.00014 2.04958 R5 2.05423 0.00023 -0.00047 0.00045 -0.00002 2.05420 R6 2.08772 -0.00004 0.00122 -0.00094 0.00028 2.08800 R7 1.92421 0.00016 -0.00030 0.00079 0.00049 1.92470 R8 1.92457 0.00001 0.00013 0.00021 0.00034 1.92491 R9 1.83761 -0.00063 -0.00227 0.00007 -0.00221 1.83540 R10 1.83803 -0.00059 -0.00173 -0.00002 -0.00175 1.83628 R11 2.63864 -0.00008 -0.00012 -0.00016 -0.00027 2.63837 R12 2.63819 -0.00008 0.00030 -0.00032 -0.00002 2.63817 R13 2.63591 -0.00002 0.00038 -0.00023 0.00016 2.63607 R14 2.63579 -0.00006 -0.00006 -0.00014 -0.00020 2.63559 R15 2.64654 0.00014 0.00019 0.00028 0.00047 2.64701 R16 2.64663 0.00005 0.00015 -0.00003 0.00011 2.64675 R17 2.86989 -0.00001 -0.00217 0.00021 -0.00196 2.86793 R18 2.76710 0.00028 -0.00086 0.00267 0.00181 2.76890 R19 3.49409 -0.00218 0.00261 -0.00217 0.00044 3.49453 R20 2.81531 -0.00026 0.00017 -0.00091 -0.00074 2.81457 R21 3.06530 0.00084 0.00024 0.00104 0.00128 3.06658 R22 3.06980 0.00084 -0.00290 0.00060 -0.00230 3.06750 A1 2.09801 0.00001 0.00001 0.00018 0.00019 2.09820 A2 2.09757 -0.00005 0.00020 -0.00027 -0.00006 2.09750 A3 2.08760 0.00004 -0.00021 0.00009 -0.00012 2.08748 A4 2.09485 -0.00001 0.00039 -0.00021 0.00018 2.09503 A5 2.08792 -0.00002 -0.00021 0.00013 -0.00008 2.08785 A6 2.10041 0.00003 -0.00019 0.00008 -0.00011 2.10031 A7 2.09771 -0.00001 0.00019 -0.00023 -0.00004 2.09767 A8 2.08977 -0.00001 -0.00063 0.00040 -0.00023 2.08954 A9 2.09568 0.00001 0.00044 -0.00018 0.00026 2.09594 A10 2.10746 0.00007 -0.00079 0.00019 -0.00060 2.10686 A11 2.07584 -0.00002 0.00045 -0.00025 0.00020 2.07605 A12 2.09987 -0.00006 0.00035 0.00003 0.00039 2.10025 A13 2.09124 0.00005 -0.00041 0.00032 -0.00008 2.09116 A14 2.08721 -0.00004 0.00056 -0.00068 -0.00011 2.08709 A15 2.10473 -0.00001 -0.00017 0.00037 0.00020 2.10493 A16 2.07805 -0.00002 -0.00023 -0.00040 -0.00062 2.07743 A17 2.11039 -0.00004 -0.00127 0.00065 -0.00062 2.10977 A18 2.09474 0.00006 0.00150 -0.00026 0.00124 2.09598 A19 1.88276 -0.00001 0.00309 -0.00026 0.00293 1.88569 A20 1.99183 0.00006 -0.00454 0.00243 -0.00208 1.98975 A21 1.80348 -0.00000 -0.00191 0.00082 -0.00116 1.80232 A22 1.95815 -0.00014 0.00185 -0.00168 0.00027 1.95842 A23 1.98204 0.00030 0.00130 0.00006 0.00137 1.98341 A24 1.84196 -0.00018 -0.00044 -0.00110 -0.00156 1.84040 A25 1.88589 0.00003 -0.00237 0.00004 -0.00228 1.88361 A26 1.91282 -0.00014 -0.00098 0.00053 -0.00043 1.91239 A27 1.91437 0.00003 -0.00273 0.00175 -0.00095 1.91342 A28 1.91131 -0.00102 0.00883 -0.00460 0.00423 1.91554 A29 1.91653 -0.00057 0.00729 -0.00304 0.00425 1.92078 A30 1.99975 0.00069 -0.00764 -0.00004 -0.00774 1.99200 A31 1.85666 -0.00051 0.00259 0.00069 0.00344 1.86010 A32 1.77795 -0.00048 0.00103 0.00275 0.00390 1.78185 A33 1.98848 -0.00020 0.00386 -0.00175 0.00216 1.99064 A34 2.00165 -0.00007 0.00501 0.00071 0.00567 2.00731 A35 1.81703 0.00051 -0.00552 -0.00207 -0.00730 1.80973 D1 -0.00220 -0.00001 -0.00018 0.00045 0.00026 -0.00194 D2 3.14112 -0.00000 0.00056 -0.00121 -0.00064 3.14048 D3 -3.14114 -0.00001 -0.00048 0.00098 0.00049 -3.14065 D4 0.00218 -0.00000 0.00026 -0.00067 -0.00041 0.00177 D5 -0.00011 -0.00000 0.00057 -0.00098 -0.00041 -0.00052 D6 -3.13497 -0.00000 -0.00083 0.00121 0.00038 -3.13460 D7 3.13883 -0.00001 0.00087 -0.00152 -0.00064 3.13818 D8 0.00396 -0.00001 -0.00053 0.00067 0.00014 0.00411 D9 0.00085 0.00000 -0.00205 0.00229 0.00023 0.00108 D10 3.13665 0.00001 0.00166 -0.00300 -0.00134 3.13531 D11 3.14072 -0.00001 -0.00279 0.00394 0.00114 -3.14133 D12 -0.00667 -0.00000 0.00092 -0.00136 -0.00044 -0.00710 D13 0.00494 -0.00000 0.00053 -0.00103 -0.00049 0.00445 D14 -3.14058 0.00002 -0.00177 0.00353 0.00176 -3.13882 D15 3.13983 -0.00001 0.00193 -0.00321 -0.00127 3.13856 D16 -0.00569 0.00001 -0.00038 0.00135 0.00097 -0.00471 D17 3.14084 0.00002 0.00185 -0.00187 -0.00002 3.14082 D18 -0.00103 0.00001 0.00141 -0.00224 -0.00084 -0.00186 D19 0.00493 0.00001 -0.00181 0.00333 0.00153 0.00646 D20 -3.13693 0.00001 -0.00225 0.00296 0.00071 -3.13622 D21 3.13890 0.00000 -0.00078 0.00122 0.00044 3.13934 D22 -0.00242 0.00001 -0.00034 0.00159 0.00125 -0.00117 D23 0.00123 -0.00002 0.00154 -0.00333 -0.00180 -0.00057 D24 -3.14010 -0.00001 0.00197 -0.00296 -0.00099 -3.14109 D25 2.73455 0.00001 -0.00200 0.00908 0.00710 2.74165 D26 0.52603 0.00004 0.00009 0.00732 0.00741 0.53343 D27 -1.56090 0.00016 -0.00167 0.00995 0.00826 -1.55264 D28 -0.40732 0.00001 -0.00245 0.00870 0.00628 -0.40104 D29 -2.61584 0.00004 -0.00036 0.00694 0.00658 -2.60926 D30 1.58042 0.00016 -0.00212 0.00957 0.00743 1.58785 D31 -1.03965 -0.00006 -0.01265 -0.01241 -0.02496 -1.06462 D32 1.02809 -0.00010 -0.01762 -0.01100 -0.02856 0.99953 D33 1.10861 -0.00015 -0.01019 -0.01221 -0.02243 1.08618 D34 -3.10683 -0.00018 -0.01517 -0.01080 -0.02603 -3.13286 D35 -3.00754 0.00002 -0.00769 -0.01392 -0.02163 -3.02917 D36 -0.93980 -0.00002 -0.01266 -0.01251 -0.02522 -0.96502 D37 -1.30283 0.00017 0.04542 0.00968 0.05507 -1.24776 D38 2.76688 0.00035 0.04360 0.01146 0.05502 2.82190 D39 0.86889 0.00014 0.04782 0.01245 0.06038 0.92927 D40 2.94562 0.00004 0.04222 0.00947 0.05162 2.99724 D41 0.73215 0.00022 0.04040 0.01124 0.05157 0.78372 D42 -1.16584 0.00001 0.04462 0.01224 0.05693 -1.10891 D43 0.79369 0.00016 0.03925 0.01231 0.05153 0.84522 D44 -1.41979 0.00034 0.03743 0.01409 0.05148 -1.36831 D45 2.96541 0.00013 0.04166 0.01509 0.05684 3.02225 D46 2.21034 -0.00011 -0.03542 -0.02258 -0.05790 2.15244 D47 -0.00987 -0.00047 -0.03013 -0.02182 -0.05203 -0.06189 D48 -2.20268 -0.00063 -0.03508 -0.02011 -0.05522 -2.25790 D49 -2.47946 -0.00070 -0.00845 -0.00481 -0.01334 -2.49280 D50 -0.30901 -0.00023 -0.01442 -0.00254 -0.01697 -0.32598 D51 1.87543 -0.00014 -0.01029 -0.00585 -0.01606 1.85937 Item Value Threshold Converged? Maximum Force 0.002176 0.002500 YES RMS Force 0.000333 0.001667 YES Maximum Displacement 0.150848 0.010000 NO RMS Displacement 0.038629 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486897 0.000000 3 H 2.488527 4.301067 0.000000 4 H 4.307082 2.486072 4.961377 0.000000 5 H 4.299340 4.958624 2.473812 4.289996 0.000000 6 H 5.843231 5.492774 4.663876 3.736106 2.370921 7 H 6.034664 4.843556 5.772909 2.755031 4.179840 8 H 7.108982 5.870219 6.635889 3.477463 4.661578 9 H 6.863719 5.538702 6.788044 3.659379 5.372689 10 H 7.174471 7.038426 5.839223 5.511857 3.885896 11 C 1.086489 2.156101 2.157469 3.407773 3.401580 12 C 2.157925 1.086614 3.400468 2.160488 3.872021 13 C 2.157406 3.399608 1.086441 3.874977 2.152762 14 C 3.406050 2.150616 3.876850 1.084589 3.399661 15 C 3.403298 3.871588 2.151283 3.393058 1.087037 16 C 3.894126 3.406584 3.409047 2.146879 2.155580 17 C 5.411730 4.688447 4.679601 2.727641 2.723084 18 N 6.122538 4.875123 5.806258 2.541506 4.054723 19 O 7.825121 6.890609 7.011250 4.676525 4.866232 20 O 6.024019 4.924833 5.827040 3.168601 4.450758 21 O 6.249159 6.094476 5.012273 4.630400 3.090208 22 P 6.385150 5.613179 5.621185 3.639055 3.665184 6 7 8 9 10 6 H 0.000000 7 H 2.467729 0.000000 8 H 2.446604 1.647263 0.000000 9 H 4.315927 4.609040 3.757287 0.000000 10 H 3.425942 5.437889 4.615553 3.604260 0.000000 11 C 4.779259 5.025496 6.044330 5.942445 6.235250 12 C 4.539042 4.239467 5.243941 5.107638 6.147319 13 C 3.986274 4.850084 5.734733 5.893406 5.397138 14 C 3.394958 3.010052 3.865248 4.045582 5.202532 15 C 2.606201 3.817745 4.506416 5.004121 4.293071 16 C 2.136072 2.702512 3.355627 3.976990 4.163719 17 C 1.104924 2.045518 2.046304 3.449695 3.496669 18 N 2.164491 1.018508 1.018618 3.634104 4.630809 19 O 3.070742 4.007130 2.616591 2.597613 2.647410 20 O 3.651620 4.221675 3.600860 0.971253 3.100991 21 O 2.756862 4.719583 4.117478 3.256518 0.971719 22 P 2.361818 3.575294 2.727650 2.154534 2.158905 11 12 13 14 15 11 C 0.000000 12 C 1.396163 0.000000 13 C 1.396059 2.413289 0.000000 14 C 2.421286 1.394948 2.790429 0.000000 15 C 2.417941 2.784986 1.394692 2.414059 0.000000 16 C 2.807643 2.425221 2.428124 1.400738 1.400597 17 C 4.325252 3.821118 3.816228 2.539190 2.529103 18 N 5.068788 4.240760 4.855628 2.874620 3.719551 19 O 6.768283 6.171164 6.247845 4.869719 4.967726 20 O 5.083158 4.368402 4.952586 3.330907 4.069901 21 O 5.288410 5.185808 4.489127 4.254911 3.373559 22 P 5.344030 4.832723 4.838662 3.620812 3.630198 16 17 18 19 20 16 C 0.000000 17 C 1.517642 0.000000 18 N 2.476135 1.465241 0.000000 19 O 4.114067 2.808947 3.067280 0.000000 20 O 3.133629 2.786610 3.291409 2.611912 0.000000 21 O 3.211465 2.704120 3.952147 2.626327 2.552478 22 P 2.823775 1.849225 2.647635 1.489406 1.622764 21 22 21 O 0.000000 22 P 1.623251 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.534867 -0.452147 0.730819 2 1 0 3.313525 1.569435 1.509401 3 1 0 3.411646 -2.051555 -0.809647 4 1 0 0.982710 1.983579 0.750233 5 1 0 1.094635 -1.626362 -1.564906 6 1 0 -0.681506 -0.087100 -1.876773 7 1 0 -0.237169 2.333488 -1.695100 8 1 0 -1.809271 2.012174 -1.322633 9 1 0 -2.100869 0.589305 2.142568 10 1 0 -2.352187 -2.352798 0.075794 11 6 0 3.515640 -0.269375 0.401836 12 6 0 2.829500 0.865793 0.837584 13 6 0 2.885482 -1.166824 -0.462147 14 6 0 1.521314 1.103614 0.415719 15 6 0 1.580025 -0.926059 -0.889908 16 6 0 0.885696 0.210349 -0.456138 17 6 0 -0.534717 0.460571 -0.928424 18 7 0 -0.847297 1.889706 -1.010878 19 8 0 -3.217014 0.138308 -0.159260 20 8 0 -1.384355 0.104163 1.701459 21 8 0 -1.519186 -1.852511 0.067938 22 15 0 -1.823900 -0.262270 0.182944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6328967 0.5381811 0.4998177 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 839.8697485113 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.597420781 A.U. after 11 cycles Convg = 0.7930D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002490594 RMS 0.000397633 Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.44D+00 RLast= 2.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00406 0.00760 0.00881 0.01475 Eigenvalues --- 0.01890 0.01919 0.01952 0.01969 0.01999 Eigenvalues --- 0.02010 0.02016 0.02019 0.04280 0.04989 Eigenvalues --- 0.05465 0.06046 0.07070 0.09309 0.10969 Eigenvalues --- 0.14756 0.15290 0.15963 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16010 0.16092 0.16519 Eigenvalues --- 0.17461 0.19036 0.21631 0.21995 0.22009 Eigenvalues --- 0.22756 0.23550 0.24991 0.33057 0.34411 Eigenvalues --- 0.34500 0.39988 0.40110 0.42352 0.43138 Eigenvalues --- 0.43691 0.43890 0.43936 0.43951 0.43959 Eigenvalues --- 0.43983 0.44090 0.44347 0.44471 0.44940 Eigenvalues --- 0.52022 0.73984 0.76962 0.98880 1.00126 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.72765 -2.09044 -0.46678 1.52303 -1.12075 DIIS coeff's: 0.27199 0.45302 -0.49083 -0.19438 0.40928 DIIS coeff's: -0.06245 0.06789 -0.02723 Cosine: 0.667 > 0.500 Length: 1.906 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.05047623 RMS(Int)= 0.00119325 Iteration 2 RMS(Cart)= 0.00143283 RMS(Int)= 0.00006525 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00006525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006525 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05317 0.00023 0.00061 -0.00033 0.00029 2.05345 R2 2.05340 0.00025 0.00059 -0.00026 0.00033 2.05373 R3 2.05308 0.00026 0.00071 -0.00035 0.00037 2.05344 R4 2.04958 0.00015 0.00038 -0.00026 0.00011 2.04969 R5 2.05420 0.00022 0.00029 -0.00010 0.00019 2.05439 R6 2.08800 -0.00012 0.00014 -0.00057 -0.00043 2.08757 R7 1.92470 0.00002 0.00084 -0.00061 0.00023 1.92493 R8 1.92491 -0.00006 0.00018 -0.00015 0.00003 1.92494 R9 1.83540 0.00029 -0.00161 0.00043 -0.00117 1.83423 R10 1.83628 0.00024 -0.00115 0.00018 -0.00097 1.83531 R11 2.63837 -0.00002 -0.00042 0.00027 -0.00015 2.63822 R12 2.63817 -0.00003 -0.00030 0.00031 0.00001 2.63818 R13 2.63607 -0.00007 -0.00004 -0.00011 -0.00015 2.63592 R14 2.63559 -0.00004 -0.00037 0.00019 -0.00018 2.63541 R15 2.64701 0.00009 0.00058 0.00017 0.00075 2.64776 R16 2.64675 0.00002 0.00018 -0.00028 -0.00010 2.64664 R17 2.86793 0.00018 -0.00200 0.00038 -0.00162 2.86631 R18 2.76890 -0.00008 0.00183 0.00076 0.00259 2.77150 R19 3.49453 -0.00249 -0.00682 -0.00072 -0.00754 3.48699 R20 2.81457 0.00003 -0.00040 -0.00028 -0.00068 2.81389 R21 3.06658 0.00053 0.00362 0.00069 0.00431 3.07089 R22 3.06750 0.00084 0.00041 0.00031 0.00072 3.06822 A1 2.09820 -0.00001 0.00031 -0.00025 0.00006 2.09826 A2 2.09750 -0.00004 -0.00020 0.00001 -0.00019 2.09731 A3 2.08748 0.00005 -0.00010 0.00024 0.00013 2.08761 A4 2.09503 -0.00001 0.00014 0.00010 0.00024 2.09527 A5 2.08785 -0.00001 -0.00022 0.00011 -0.00011 2.08774 A6 2.10031 0.00002 0.00007 -0.00020 -0.00013 2.10018 A7 2.09767 0.00000 -0.00005 0.00006 0.00001 2.09768 A8 2.08954 0.00002 -0.00012 0.00007 -0.00005 2.08949 A9 2.09594 -0.00002 0.00018 -0.00013 0.00005 2.09599 A10 2.10686 0.00008 -0.00090 0.00014 -0.00076 2.10611 A11 2.07605 -0.00000 0.00063 0.00002 0.00066 2.07670 A12 2.10025 -0.00008 0.00027 -0.00015 0.00012 2.10037 A13 2.09116 0.00005 -0.00030 0.00045 0.00015 2.09131 A14 2.08709 -0.00002 -0.00007 -0.00019 -0.00026 2.08683 A15 2.10493 -0.00002 0.00037 -0.00026 0.00010 2.10504 A16 2.07743 0.00005 -0.00077 0.00050 -0.00027 2.07716 A17 2.10977 -0.00002 -0.00080 0.00025 -0.00054 2.10923 A18 2.09598 -0.00003 0.00156 -0.00075 0.00081 2.09679 A19 1.88569 -0.00005 0.00246 -0.00015 0.00253 1.88822 A20 1.98975 0.00007 -0.00542 0.00263 -0.00270 1.98705 A21 1.80232 0.00007 0.00146 0.00155 0.00293 1.80525 A22 1.95842 -0.00018 -0.00059 -0.00242 -0.00286 1.95556 A23 1.98341 0.00032 0.00315 -0.00006 0.00312 1.98654 A24 1.84040 -0.00019 -0.00143 -0.00116 -0.00263 1.83777 A25 1.88361 0.00014 -0.00226 0.00055 -0.00165 1.88196 A26 1.91239 -0.00029 0.00036 -0.00323 -0.00284 1.90955 A27 1.91342 -0.00012 -0.00138 -0.00039 -0.00175 1.91167 A28 1.91554 -0.00135 -0.00712 -0.00005 -0.00717 1.90837 A29 1.92078 -0.00088 -0.00267 -0.00138 -0.00405 1.91673 A30 1.99200 0.00120 -0.00049 0.00121 0.00071 1.99271 A31 1.86010 -0.00077 0.00076 0.00202 0.00291 1.86301 A32 1.78185 -0.00090 0.00051 0.00055 0.00115 1.78300 A33 1.99064 -0.00040 -0.00249 -0.00167 -0.00436 1.98628 A34 2.00731 -0.00020 0.00197 0.00054 0.00221 2.00953 A35 1.80973 0.00097 0.00027 -0.00263 -0.00221 1.80752 D1 -0.00194 -0.00003 -0.00111 0.00038 -0.00072 -0.00266 D2 3.14048 0.00001 0.00061 -0.00013 0.00047 3.14095 D3 -3.14065 -0.00003 -0.00076 -0.00074 -0.00150 3.14104 D4 0.00177 0.00001 0.00096 -0.00126 -0.00030 0.00147 D5 -0.00052 0.00000 -0.00124 0.00142 0.00018 -0.00034 D6 -3.13460 -0.00002 -0.00120 0.00023 -0.00096 -3.13556 D7 3.13818 0.00001 -0.00158 0.00254 0.00096 3.13915 D8 0.00411 -0.00002 -0.00155 0.00136 -0.00019 0.00392 D9 0.00108 -0.00001 0.00009 -0.00138 -0.00129 -0.00021 D10 3.13531 0.00006 0.00190 0.00013 0.00203 3.13734 D11 -3.14133 -0.00005 -0.00163 -0.00086 -0.00249 3.13937 D12 -0.00710 0.00002 0.00019 0.00064 0.00083 -0.00627 D13 0.00445 0.00000 -0.00193 0.00195 0.00003 0.00448 D14 -3.13882 -0.00003 0.00103 -0.00202 -0.00099 -3.13982 D15 3.13856 0.00003 -0.00196 0.00313 0.00117 3.13973 D16 -0.00471 0.00000 0.00099 -0.00084 0.00015 -0.00456 D17 3.14082 0.00004 0.00103 0.00137 0.00240 -3.13997 D18 -0.00186 0.00004 0.00298 -0.00102 0.00196 0.00010 D19 0.00646 -0.00003 -0.00075 -0.00011 -0.00086 0.00560 D20 -3.13622 -0.00003 0.00119 -0.00249 -0.00130 -3.13752 D21 3.13934 -0.00000 0.00310 -0.00375 -0.00064 3.13870 D22 -0.00117 -0.00000 0.00117 -0.00138 -0.00021 -0.00138 D23 -0.00057 0.00002 0.00016 0.00021 0.00037 -0.00020 D24 -3.14109 0.00002 -0.00177 0.00258 0.00081 -3.14028 D25 2.74165 -0.00001 0.01286 0.01040 0.02325 2.76490 D26 0.53343 0.00007 0.01803 0.00883 0.02686 0.56030 D27 -1.55264 0.00022 0.01801 0.01217 0.03017 -1.52248 D28 -0.40104 -0.00001 0.01482 0.00799 0.02281 -0.37824 D29 -2.60926 0.00007 0.01999 0.00642 0.02642 -2.58284 D30 1.58785 0.00022 0.01996 0.00976 0.02972 1.61757 D31 -1.06462 0.00003 -0.03775 -0.00230 -0.03992 -1.10454 D32 0.99953 -0.00004 -0.04096 -0.00378 -0.04465 0.95488 D33 1.08618 -0.00013 -0.03846 -0.00239 -0.04090 1.04528 D34 -3.13286 -0.00020 -0.04167 -0.00387 -0.04562 3.10470 D35 -3.02917 0.00002 -0.03580 -0.00473 -0.04055 -3.06972 D36 -0.96502 -0.00004 -0.03901 -0.00622 -0.04528 -1.01030 D37 -1.24776 0.00001 0.05132 0.00335 0.05463 -1.19313 D38 2.82190 0.00028 0.05455 0.00309 0.05755 2.87945 D39 0.92927 -0.00018 0.05336 0.00509 0.05857 0.98784 D40 2.99724 -0.00013 0.04569 0.00261 0.04827 3.04551 D41 0.78372 0.00014 0.04892 0.00236 0.05119 0.83490 D42 -1.10891 -0.00032 0.04773 0.00436 0.05221 -1.05670 D43 0.84522 0.00004 0.04531 0.00651 0.05179 0.89700 D44 -1.36831 0.00031 0.04853 0.00625 0.05470 -1.31360 D45 3.02225 -0.00015 0.04735 0.00825 0.05573 3.07798 D46 2.15244 0.00003 -0.08838 -0.01758 -0.10594 2.04650 D47 -0.06189 -0.00065 -0.08659 -0.01956 -0.10604 -0.16794 D48 -2.25790 -0.00085 -0.08712 -0.01729 -0.10453 -2.36243 D49 -2.49280 -0.00088 -0.00131 -0.00990 -0.01122 -2.50402 D50 -0.32598 -0.00015 -0.00040 -0.00769 -0.00824 -0.33422 D51 1.85937 -0.00005 -0.00277 -0.01142 -0.01404 1.84533 Item Value Threshold Converged? Maximum Force 0.002491 0.002500 YES RMS Force 0.000398 0.001667 YES Maximum Displacement 0.211840 0.010000 NO RMS Displacement 0.050344 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487262 0.000000 3 H 2.488533 4.301479 0.000000 4 H 4.306735 2.485299 4.961530 0.000000 5 H 4.299471 4.959041 2.473959 4.290602 0.000000 6 H 5.845647 5.497793 4.662764 3.742165 2.365685 7 H 6.000014 4.821113 5.736209 2.751081 4.151947 8 H 7.105154 5.879901 6.621147 3.498263 4.643185 9 H 6.904583 5.508720 6.864913 3.558530 5.432355 10 H 7.112892 6.953634 5.824421 5.440392 3.914389 11 C 1.086641 2.156318 2.157640 3.407341 3.401690 12 C 2.158016 1.086788 3.400653 2.160011 3.872263 13 C 2.157420 3.399873 1.086635 3.874932 2.152852 14 C 3.406017 2.150622 3.876936 1.084648 3.399845 15 C 3.403308 3.871904 2.151327 3.393488 1.087137 16 C 3.894345 3.407076 3.409135 2.147691 2.155454 17 C 5.411100 4.687676 4.679419 2.727544 2.723250 18 N 6.119106 4.878812 5.797937 2.553704 4.045410 19 O 7.829710 6.898026 7.011165 4.683636 4.861670 20 O 6.076843 4.917522 5.917099 3.111718 4.536106 21 O 6.194839 6.011574 5.008076 4.554745 3.131885 22 P 6.385696 5.593312 5.641237 3.607531 3.694233 6 7 8 9 10 6 H 0.000000 7 H 2.478239 0.000000 8 H 2.429301 1.646383 0.000000 9 H 4.279847 4.491138 3.669756 0.000000 10 H 3.451957 5.454520 4.658042 3.641905 0.000000 11 C 4.781363 4.991743 6.040494 5.975184 6.178695 12 C 4.542967 4.212790 5.248648 5.097074 6.076069 13 C 3.986075 4.814770 5.723795 5.949487 5.368828 14 C 3.398983 2.990135 3.873513 4.004536 5.140166 15 C 2.604586 3.787146 4.494207 5.047616 4.283705 16 C 2.137047 2.679977 3.353102 3.968902 4.133374 17 C 1.104697 2.044864 2.046327 3.403564 3.495756 18 N 2.163679 1.018629 1.018633 3.524987 4.639939 19 O 3.045726 4.032491 2.659711 2.593153 2.647572 20 O 3.662082 4.178992 3.584667 0.970632 3.092035 21 O 2.787187 4.723585 4.148176 3.286834 0.971204 22 P 2.360580 3.571411 2.745010 2.151212 2.156102 11 12 13 14 15 11 C 0.000000 12 C 1.396084 0.000000 13 C 1.396065 2.413321 0.000000 14 C 2.421059 1.394869 2.790319 0.000000 15 C 2.417898 2.785128 1.394596 2.414163 0.000000 16 C 2.807708 2.425580 2.428066 1.401137 1.400542 17 C 4.324466 3.820329 3.815723 2.538389 2.528893 18 N 5.065290 4.241872 4.848827 2.878366 3.712487 19 O 6.772306 6.177212 6.248971 4.875237 4.966907 20 O 5.133624 4.382082 5.027834 3.324871 4.141578 21 O 5.237092 5.115777 4.468577 4.189911 3.371682 22 P 5.344381 4.820030 4.851766 3.603297 3.646940 16 17 18 19 20 16 C 0.000000 17 C 1.516785 0.000000 18 N 2.474169 1.466614 0.000000 19 O 4.115034 2.805798 3.086266 0.000000 20 O 3.163747 2.788059 3.254910 2.609866 0.000000 21 O 3.180782 2.702423 3.953254 2.628202 2.552352 22 P 2.822453 1.845235 2.642679 1.489047 1.625043 21 22 21 O 0.000000 22 P 1.623634 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.534710 0.424565 0.746060 2 1 0 -3.281425 -1.574328 1.533571 3 1 0 -3.442729 2.026106 -0.814531 4 1 0 -0.950861 -1.963677 0.763127 5 1 0 -1.124979 1.625515 -1.581366 6 1 0 0.679766 0.125270 -1.879060 7 1 0 0.213946 -2.302640 -1.706039 8 1 0 1.798528 -1.977168 -1.399862 9 1 0 2.142588 -0.758924 2.044642 10 1 0 2.283519 2.373440 0.192101 11 6 0 -3.515422 0.251999 0.411304 12 6 0 -2.811665 -0.870421 0.851700 13 6 0 -2.902856 1.150621 -0.464047 14 6 0 -1.503424 -1.094574 0.422840 15 6 0 -1.597157 0.923813 -0.898337 16 6 0 -0.884863 -0.199635 -0.460138 17 6 0 0.535326 -0.434952 -0.937974 18 7 0 0.851015 -1.863280 -1.043686 19 8 0 3.220562 -0.069751 -0.210897 20 8 0 1.436305 -0.195673 1.689621 21 8 0 1.465649 1.850426 0.164132 22 15 0 1.823966 0.266912 0.180814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6358086 0.5370794 0.5010117 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.0482587106 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -894.597591992 A.U. after 16 cycles Convg = 0.6579D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001199000 RMS 0.000255091 Step number 14 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.46D+00 RLast= 2.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.00362 0.00760 0.00877 0.01475 Eigenvalues --- 0.01889 0.01919 0.01952 0.01969 0.01999 Eigenvalues --- 0.02010 0.02016 0.02019 0.04315 0.04461 Eigenvalues --- 0.05489 0.05949 0.07101 0.09316 0.11015 Eigenvalues --- 0.13893 0.15273 0.15954 0.15994 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16083 0.16493 Eigenvalues --- 0.17424 0.18988 0.21349 0.21772 0.22003 Eigenvalues --- 0.22024 0.23500 0.25045 0.30732 0.33168 Eigenvalues --- 0.34428 0.37580 0.40046 0.40130 0.43117 Eigenvalues --- 0.43699 0.43890 0.43935 0.43946 0.43951 Eigenvalues --- 0.43960 0.44004 0.44376 0.44495 0.44848 Eigenvalues --- 0.50261 0.75813 0.77015 0.98797 1.00153 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.61490 0.01175 -1.06207 0.53165 0.33246 DIIS coeff's: -0.57540 -0.06052 0.66448 -0.57468 -0.35188 DIIS coeff's: 0.47264 -0.00084 0.00793 -0.01041 Cosine: 0.766 > 0.500 Length: 1.125 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04822583 RMS(Int)= 0.00135692 Iteration 2 RMS(Cart)= 0.00148311 RMS(Int)= 0.00003924 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00003924 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05345 0.00012 0.00073 -0.00041 0.00032 2.05378 R2 2.05373 0.00012 0.00067 -0.00032 0.00035 2.05408 R3 2.05344 0.00012 0.00072 -0.00036 0.00037 2.05381 R4 2.04969 0.00009 0.00047 -0.00029 0.00018 2.04987 R5 2.05439 0.00014 0.00059 -0.00024 0.00035 2.05474 R6 2.08757 -0.00006 -0.00033 -0.00014 -0.00047 2.08710 R7 1.92493 0.00001 0.00038 -0.00015 0.00023 1.92516 R8 1.92494 0.00003 0.00002 0.00023 0.00025 1.92518 R9 1.83423 0.00089 0.00026 0.00022 0.00048 1.83471 R10 1.83531 0.00086 0.00043 0.00021 0.00064 1.83595 R11 2.63822 0.00004 -0.00027 0.00026 -0.00001 2.63821 R12 2.63818 -0.00007 -0.00024 0.00010 -0.00013 2.63805 R13 2.63592 -0.00002 -0.00027 0.00015 -0.00012 2.63580 R14 2.63541 0.00002 -0.00039 0.00035 -0.00004 2.63536 R15 2.64776 -0.00002 0.00007 0.00047 0.00054 2.64831 R16 2.64664 -0.00001 -0.00031 0.00015 -0.00016 2.64648 R17 2.86631 0.00029 -0.00067 0.00017 -0.00050 2.86581 R18 2.77150 0.00014 0.00232 0.00143 0.00375 2.77525 R19 3.48699 -0.00120 -0.00645 -0.00143 -0.00789 3.47910 R20 2.81389 0.00026 0.00015 -0.00034 -0.00019 2.81370 R21 3.07089 -0.00042 0.00209 0.00078 0.00287 3.07376 R22 3.06822 -0.00013 -0.00085 0.00045 -0.00040 3.06782 A1 2.09826 -0.00001 0.00026 -0.00029 -0.00002 2.09824 A2 2.09731 -0.00002 -0.00010 -0.00009 -0.00019 2.09712 A3 2.08761 0.00003 -0.00016 0.00038 0.00021 2.08782 A4 2.09527 -0.00003 0.00006 -0.00004 0.00001 2.09529 A5 2.08774 -0.00000 -0.00023 0.00019 -0.00004 2.08770 A6 2.10018 0.00003 0.00017 -0.00014 0.00002 2.10020 A7 2.09768 0.00001 -0.00007 0.00007 0.00001 2.09769 A8 2.08949 0.00004 0.00009 0.00010 0.00019 2.08968 A9 2.09599 -0.00005 -0.00002 -0.00018 -0.00019 2.09580 A10 2.10611 0.00006 -0.00057 0.00003 -0.00055 2.10556 A11 2.07670 0.00002 0.00055 0.00018 0.00073 2.07744 A12 2.10037 -0.00008 0.00003 -0.00021 -0.00018 2.10019 A13 2.09131 0.00002 0.00001 0.00017 0.00019 2.09149 A14 2.08683 -0.00002 -0.00035 -0.00001 -0.00037 2.08647 A15 2.10504 0.00001 0.00035 -0.00016 0.00018 2.10522 A16 2.07716 0.00006 -0.00036 0.00032 -0.00004 2.07712 A17 2.10923 0.00010 -0.00013 0.00031 0.00018 2.10941 A18 2.09679 -0.00016 0.00049 -0.00063 -0.00014 2.09666 A19 1.88822 -0.00008 0.00048 0.00002 0.00065 1.88887 A20 1.98705 0.00002 -0.00302 0.00073 -0.00222 1.98483 A21 1.80525 0.00011 0.00346 0.00129 0.00473 1.80998 A22 1.95556 -0.00001 -0.00196 -0.00065 -0.00250 1.95306 A23 1.98654 -0.00001 0.00325 -0.00183 0.00142 1.98796 A24 1.83777 -0.00002 -0.00213 0.00054 -0.00159 1.83618 A25 1.88196 0.00003 -0.00143 -0.00029 -0.00168 1.88027 A26 1.90955 -0.00006 -0.00047 -0.00124 -0.00169 1.90786 A27 1.91167 -0.00000 -0.00138 0.00055 -0.00081 1.91086 A28 1.90837 -0.00078 -0.00844 -0.00053 -0.00897 1.89941 A29 1.91673 -0.00059 -0.00550 -0.00056 -0.00606 1.91066 A30 1.99271 0.00046 0.00161 -0.00108 0.00057 1.99328 A31 1.86301 -0.00048 0.00161 0.00114 0.00267 1.86568 A32 1.78300 -0.00049 0.00026 0.00036 0.00057 1.78358 A33 1.98628 0.00011 -0.00303 0.00118 -0.00197 1.98431 A34 2.00953 0.00005 0.00197 0.00132 0.00316 2.01268 A35 1.80752 0.00024 -0.00184 -0.00314 -0.00519 1.80234 D1 -0.00266 -0.00001 -0.00041 -0.00033 -0.00074 -0.00340 D2 3.14095 -0.00000 0.00138 -0.00155 -0.00017 3.14078 D3 3.14104 -0.00000 -0.00173 0.00133 -0.00040 3.14064 D4 0.00147 0.00001 0.00006 0.00011 0.00017 0.00163 D5 -0.00034 -0.00000 -0.00165 0.00173 0.00008 -0.00026 D6 -3.13556 -0.00001 -0.00186 0.00145 -0.00040 -3.13597 D7 3.13915 -0.00001 -0.00033 0.00007 -0.00026 3.13889 D8 0.00392 -0.00002 -0.00053 -0.00021 -0.00074 0.00318 D9 -0.00021 0.00000 0.00015 -0.00057 -0.00041 -0.00063 D10 3.13734 0.00002 0.00170 -0.00083 0.00088 3.13821 D11 3.13937 -0.00001 -0.00163 0.00065 -0.00098 3.13839 D12 -0.00627 0.00000 -0.00008 0.00039 0.00031 -0.00596 D13 0.00448 -0.00000 -0.00183 0.00182 -0.00001 0.00447 D14 -3.13982 0.00001 0.00083 -0.00046 0.00037 -3.13945 D15 3.13973 0.00000 -0.00163 0.00210 0.00047 3.14020 D16 -0.00456 0.00001 0.00104 -0.00019 0.00085 -0.00372 D17 -3.13997 0.00001 0.00208 -0.00103 0.00105 -3.13892 D18 0.00010 0.00001 0.00233 -0.00039 0.00194 0.00204 D19 0.00560 -0.00001 0.00057 -0.00078 -0.00021 0.00539 D20 -3.13752 0.00000 0.00082 -0.00014 0.00068 -3.13684 D21 3.13870 0.00001 0.00162 -0.00160 0.00001 3.13871 D22 -0.00138 -0.00000 0.00136 -0.00224 -0.00087 -0.00225 D23 -0.00020 -0.00000 -0.00104 0.00068 -0.00037 -0.00057 D24 -3.14028 -0.00001 -0.00130 0.00005 -0.00125 -3.14153 D25 2.76490 0.00002 0.01685 0.00852 0.02534 2.79024 D26 0.56030 0.00006 0.02144 0.00802 0.02948 0.58978 D27 -1.52248 0.00010 0.02328 0.00909 0.03237 -1.49010 D28 -0.37824 0.00003 0.01711 0.00916 0.02624 -0.35200 D29 -2.58284 0.00007 0.02170 0.00866 0.03038 -2.55246 D30 1.61757 0.00011 0.02354 0.00973 0.03328 1.65085 D31 -1.10454 0.00007 -0.03036 -0.00441 -0.03472 -1.13926 D32 0.95488 0.00007 -0.03310 -0.00516 -0.03823 0.91665 D33 1.04528 -0.00003 -0.03317 -0.00433 -0.03754 1.00774 D34 3.10470 -0.00003 -0.03591 -0.00508 -0.04105 3.06365 D35 -3.06972 -0.00006 -0.03176 -0.00662 -0.03836 -3.10808 D36 -1.01030 -0.00007 -0.03450 -0.00737 -0.04187 -1.05217 D37 -1.19313 -0.00012 0.04215 0.00194 0.04407 -1.14907 D38 2.87945 -0.00022 0.04385 0.00028 0.04413 2.92358 D39 0.98784 -0.00013 0.04555 0.00320 0.04871 1.03655 D40 3.04551 -0.00009 0.03762 0.00202 0.03964 3.08514 D41 0.83490 -0.00019 0.03933 0.00036 0.03970 0.87460 D42 -1.05670 -0.00010 0.04102 0.00328 0.04428 -1.01242 D43 0.89700 -0.00006 0.03942 0.00357 0.04302 0.94002 D44 -1.31360 -0.00016 0.04113 0.00191 0.04308 -1.27052 D45 3.07798 -0.00007 0.04282 0.00483 0.04766 3.12564 D46 2.04650 -0.00013 -0.10071 -0.02141 -0.12215 1.92435 D47 -0.16794 -0.00044 -0.10194 -0.02172 -0.12358 -0.29152 D48 -2.36243 -0.00074 -0.10072 -0.02185 -0.12262 -2.48506 D49 -2.50402 -0.00076 0.00233 -0.01395 -0.01154 -2.51556 D50 -0.33422 -0.00050 0.00581 -0.01428 -0.00856 -0.34278 D51 1.84533 -0.00015 0.00132 -0.01428 -0.01294 1.83239 Item Value Threshold Converged? Maximum Force 0.001199 0.002500 YES RMS Force 0.000255 0.001667 YES Maximum Displacement 0.234858 0.010000 NO RMS Displacement 0.047937 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487428 0.000000 3 H 2.488475 4.301792 0.000000 4 H 4.306604 2.484828 4.962042 0.000000 5 H 4.299671 4.959354 2.474479 4.291211 0.000000 6 H 5.845592 5.501861 4.658383 3.748776 2.356604 7 H 5.969002 4.805818 5.699782 2.756222 4.122319 8 H 7.101451 5.891499 6.605332 3.522119 4.623065 9 H 6.919261 5.457745 6.915108 3.439926 5.469471 10 H 7.060990 6.871690 5.824039 5.366428 3.954008 11 C 1.086813 2.156476 2.157743 3.407179 3.401758 12 C 2.158140 1.086973 3.400887 2.159702 3.872390 13 C 2.157384 3.400091 1.086829 3.875246 2.153099 14 C 3.406116 2.150694 3.877348 1.084742 3.400058 15 C 3.403224 3.872031 2.151583 3.393982 1.087324 16 C 3.894400 3.407363 3.409380 2.148479 2.155303 17 C 5.410885 4.687871 4.679275 2.728651 2.722533 18 N 6.116723 4.885747 5.788868 2.570678 4.034033 19 O 7.831987 6.899478 7.013275 4.683452 4.861036 20 O 6.119742 4.905830 5.994406 3.054341 4.609295 21 O 6.148353 5.932083 5.014136 4.478247 3.180133 22 P 6.385876 5.572015 5.662147 3.573587 3.723635 6 7 8 9 10 6 H 0.000000 7 H 2.489031 0.000000 8 H 2.416146 1.645576 0.000000 9 H 4.234042 4.364782 3.580767 0.000000 10 H 3.476257 5.465928 4.695242 3.681628 0.000000 11 C 4.781163 4.961913 6.036976 5.981954 6.130394 12 C 4.545551 4.192310 5.254685 5.063158 6.008665 13 C 3.983045 4.781191 5.712435 5.979315 5.351693 14 C 3.402640 2.977621 3.883782 3.941823 5.078579 15 C 2.600148 3.757494 4.481443 5.066936 4.283393 16 C 2.137111 2.661325 3.351584 3.939699 4.106280 17 C 1.104446 2.045537 2.047614 3.345754 3.493726 18 N 2.163712 1.018751 1.018764 3.409580 4.645710 19 O 3.027246 4.055753 2.700980 2.597254 2.646799 20 O 3.669793 4.143202 3.577170 0.970886 3.079030 21 O 2.813546 4.724121 4.175730 3.314935 0.971543 22 P 2.360667 3.568144 2.763534 2.146539 2.151968 11 12 13 14 15 11 C 0.000000 12 C 1.396079 0.000000 13 C 1.395995 2.413408 0.000000 14 C 2.421015 1.394805 2.790536 0.000000 15 C 2.417682 2.785068 1.394573 2.414307 0.000000 16 C 2.807591 2.425645 2.428098 1.401423 1.400455 17 C 4.324081 3.820233 3.815397 2.538529 2.528484 18 N 5.062966 4.245482 4.842035 2.885393 3.704887 19 O 6.773907 6.178403 6.250491 4.875383 4.967111 20 O 5.173944 4.388887 5.091003 3.313479 4.201396 21 O 5.192524 5.049542 4.456437 4.126178 3.376326 22 P 5.344005 4.805790 4.864922 3.583589 3.663334 16 17 18 19 20 16 C 0.000000 17 C 1.516519 0.000000 18 N 2.473494 1.468597 0.000000 19 O 4.114209 2.802579 3.103181 0.000000 20 O 3.186138 2.788525 3.226506 2.609405 0.000000 21 O 3.152734 2.699509 3.952665 2.630559 2.548158 22 P 2.819895 1.841062 2.639051 1.488945 1.626562 21 22 21 O 0.000000 22 P 1.623421 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.534619 0.397769 0.757053 2 1 0 -3.248882 -1.573567 1.562044 3 1 0 -3.474295 1.995246 -0.829227 4 1 0 -0.917747 -1.939831 0.783564 5 1 0 -1.154593 1.618158 -1.603717 6 1 0 0.676710 0.161010 -1.880549 7 1 0 0.194972 -2.275383 -1.715640 8 1 0 1.788306 -1.944768 -1.470894 9 1 0 2.155725 -0.913628 1.938453 10 1 0 2.226328 2.382029 0.298927 11 6 0 -3.514692 0.235382 0.418612 12 6 0 -2.792911 -0.871720 0.868494 13 6 0 -2.919959 1.131707 -0.471162 14 6 0 -1.484143 -1.082920 0.434902 15 6 0 -1.613451 0.918165 -0.909649 16 6 0 -0.882993 -0.189788 -0.462271 17 6 0 0.537067 -0.411182 -0.946259 18 7 0 0.855728 -1.839028 -1.074664 19 8 0 3.221726 -0.008229 -0.250068 20 8 0 1.479072 -0.269354 1.674500 21 8 0 1.420049 1.842250 0.249456 22 15 0 1.823848 0.271398 0.179702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6389160 0.5360687 0.5025288 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.3225888654 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.597709315 A.U. after 12 cycles Convg = 0.7473D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000782348 RMS 0.000214119 Step number 15 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 2.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00074 0.00376 0.00761 0.00858 0.01475 Eigenvalues --- 0.01890 0.01919 0.01952 0.01969 0.01999 Eigenvalues --- 0.02010 0.02016 0.02019 0.03628 0.04338 Eigenvalues --- 0.05513 0.05961 0.07065 0.09285 0.11020 Eigenvalues --- 0.15013 0.15576 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16006 0.16045 0.16146 0.16638 Eigenvalues --- 0.17442 0.19049 0.21315 0.21997 0.22010 Eigenvalues --- 0.22987 0.23516 0.25122 0.31300 0.33273 Eigenvalues --- 0.34432 0.37983 0.40062 0.40147 0.43132 Eigenvalues --- 0.43698 0.43889 0.43936 0.43949 0.43951 Eigenvalues --- 0.43961 0.44005 0.44383 0.44510 0.44836 Eigenvalues --- 0.52209 0.75519 0.77011 0.98768 1.00163 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.73002 -0.79301 -0.04835 0.27784 -0.01224 DIIS coeff's: -0.00527 -0.22472 0.02473 0.13622 -0.22408 DIIS coeff's: -0.02662 0.16477 0.00695 -0.00015 -0.00609 Cosine: 0.846 > 0.500 Length: 1.134 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04292528 RMS(Int)= 0.00131376 Iteration 2 RMS(Cart)= 0.00139451 RMS(Int)= 0.00002345 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00002343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002343 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05378 -0.00001 0.00020 -0.00011 0.00009 2.05387 R2 2.05408 -0.00002 0.00014 -0.00004 0.00010 2.05418 R3 2.05381 -0.00003 0.00015 -0.00005 0.00010 2.05391 R4 2.04987 0.00000 0.00024 -0.00019 0.00006 2.04992 R5 2.05474 0.00002 0.00027 -0.00012 0.00016 2.05490 R6 2.08710 -0.00006 -0.00002 -0.00047 -0.00049 2.08661 R7 1.92516 -0.00005 -0.00001 0.00012 0.00011 1.92527 R8 1.92518 -0.00000 0.00019 0.00001 0.00021 1.92539 R9 1.83471 0.00078 0.00059 0.00000 0.00059 1.83530 R10 1.83595 0.00071 0.00084 -0.00013 0.00072 1.83667 R11 2.63821 0.00004 -0.00007 0.00007 -0.00000 2.63821 R12 2.63805 -0.00006 -0.00002 -0.00014 -0.00016 2.63789 R13 2.63580 -0.00000 -0.00004 0.00004 -0.00000 2.63580 R14 2.63536 0.00004 -0.00017 0.00018 0.00000 2.63537 R15 2.64831 -0.00007 -0.00011 0.00043 0.00032 2.64862 R16 2.64648 -0.00004 -0.00030 0.00013 -0.00017 2.64631 R17 2.86581 0.00023 -0.00027 0.00006 -0.00021 2.86560 R18 2.77525 -0.00005 0.00262 0.00036 0.00297 2.77822 R19 3.47910 0.00029 -0.00336 -0.00097 -0.00433 3.47478 R20 2.81370 0.00006 0.00074 -0.00099 -0.00024 2.81346 R21 3.07376 -0.00076 -0.00088 0.00078 -0.00010 3.07366 R22 3.06782 -0.00062 -0.00409 0.00047 -0.00362 3.06420 A1 2.09824 -0.00001 0.00004 -0.00010 -0.00005 2.09819 A2 2.09712 0.00001 0.00005 -0.00007 -0.00003 2.09709 A3 2.08782 -0.00000 -0.00009 0.00017 0.00008 2.08790 A4 2.09529 -0.00003 0.00008 -0.00018 -0.00010 2.09518 A5 2.08770 0.00001 -0.00013 0.00020 0.00007 2.08777 A6 2.10020 0.00002 0.00005 -0.00002 0.00003 2.10023 A7 2.09769 0.00001 0.00003 0.00000 0.00003 2.09772 A8 2.08968 0.00002 0.00001 0.00013 0.00014 2.08982 A9 2.09580 -0.00003 -0.00004 -0.00013 -0.00017 2.09563 A10 2.10556 -0.00001 -0.00057 -0.00028 -0.00085 2.10471 A11 2.07744 0.00004 0.00061 0.00027 0.00088 2.07832 A12 2.10019 -0.00003 -0.00004 0.00001 -0.00003 2.10016 A13 2.09149 -0.00002 -0.00002 0.00000 -0.00002 2.09148 A14 2.08647 -0.00001 -0.00013 -0.00017 -0.00030 2.08617 A15 2.10522 0.00003 0.00014 0.00017 0.00032 2.10554 A16 2.07712 0.00002 -0.00003 -0.00020 -0.00023 2.07689 A17 2.10941 0.00018 0.00006 0.00085 0.00091 2.11032 A18 2.09666 -0.00019 -0.00003 -0.00065 -0.00068 2.09598 A19 1.88887 -0.00010 0.00037 -0.00033 0.00007 1.88894 A20 1.98483 0.00003 -0.00232 0.00066 -0.00165 1.98318 A21 1.80998 0.00010 0.00318 0.00163 0.00482 1.81480 A22 1.95306 0.00009 -0.00094 -0.00056 -0.00146 1.95160 A23 1.98796 -0.00007 0.00109 -0.00025 0.00084 1.98880 A24 1.83618 -0.00005 -0.00126 -0.00098 -0.00223 1.83395 A25 1.88027 0.00001 -0.00161 -0.00018 -0.00178 1.87850 A26 1.90786 0.00003 -0.00069 -0.00054 -0.00123 1.90663 A27 1.91086 -0.00004 -0.00169 -0.00002 -0.00170 1.90915 A28 1.89941 0.00027 -0.00142 0.00105 -0.00038 1.89903 A29 1.91066 0.00003 -0.00114 -0.00000 -0.00114 1.90953 A30 1.99328 -0.00021 -0.00355 -0.00088 -0.00440 1.98888 A31 1.86568 -0.00024 0.00351 -0.00072 0.00277 1.86845 A32 1.78358 0.00014 0.00166 0.00209 0.00373 1.78730 A33 1.98431 0.00047 0.00108 0.00156 0.00269 1.98699 A34 2.01268 0.00012 0.00448 0.00075 0.00527 2.01795 A35 1.80234 -0.00034 -0.00731 -0.00302 -0.01049 1.79185 D1 -0.00340 -0.00000 -0.00025 -0.00011 -0.00035 -0.00375 D2 3.14078 0.00000 0.00034 -0.00015 0.00018 3.14096 D3 3.14064 -0.00001 -0.00022 -0.00055 -0.00077 3.13986 D4 0.00163 -0.00000 0.00036 -0.00060 -0.00024 0.00140 D5 -0.00026 -0.00001 -0.00023 -0.00014 -0.00037 -0.00063 D6 -3.13597 -0.00001 -0.00073 0.00017 -0.00056 -3.13652 D7 3.13889 -0.00000 -0.00025 0.00030 0.00005 3.13893 D8 0.00318 -0.00000 -0.00075 0.00062 -0.00014 0.00304 D9 -0.00063 0.00001 -0.00038 0.00063 0.00026 -0.00037 D10 3.13821 0.00001 0.00087 0.00022 0.00109 3.13930 D11 3.13839 0.00001 -0.00096 0.00068 -0.00028 3.13811 D12 -0.00596 0.00000 0.00029 0.00026 0.00055 -0.00541 D13 0.00447 -0.00000 -0.00037 0.00035 -0.00002 0.00444 D14 -3.13945 0.00000 0.00000 0.00001 0.00001 -3.13944 D15 3.14020 -0.00000 0.00013 0.00004 0.00016 3.14036 D16 -0.00372 -0.00000 0.00050 -0.00030 0.00020 -0.00352 D17 -3.13892 -0.00001 0.00068 -0.00035 0.00033 -3.13859 D18 0.00204 -0.00001 0.00128 -0.00121 0.00007 0.00211 D19 0.00539 -0.00001 -0.00054 0.00005 -0.00049 0.00490 D20 -3.13684 -0.00001 0.00006 -0.00080 -0.00074 -3.13759 D21 3.13871 0.00001 0.00052 -0.00037 0.00015 3.13886 D22 -0.00225 0.00001 -0.00007 0.00047 0.00040 -0.00185 D23 -0.00057 0.00001 0.00015 -0.00003 0.00011 -0.00045 D24 -3.14153 0.00001 -0.00044 0.00081 0.00037 -3.14116 D25 2.79024 0.00002 0.01149 0.00777 0.01925 2.80949 D26 0.58978 -0.00001 0.01477 0.00756 0.02234 0.61212 D27 -1.49010 0.00004 0.01630 0.00942 0.02571 -1.46439 D28 -0.35200 0.00002 0.01209 0.00690 0.01899 -0.33300 D29 -2.55246 -0.00001 0.01538 0.00669 0.02208 -2.53038 D30 1.65085 0.00004 0.01690 0.00856 0.02545 1.67630 D31 -1.13926 0.00007 -0.02008 -0.00611 -0.02618 -1.16543 D32 0.91665 0.00008 -0.02338 -0.00665 -0.03003 0.88662 D33 1.00774 0.00003 -0.02199 -0.00648 -0.02849 0.97926 D34 3.06365 0.00004 -0.02529 -0.00702 -0.03234 3.03131 D35 -3.10808 -0.00004 -0.02205 -0.00778 -0.02981 -3.13789 D36 -1.05217 -0.00003 -0.02535 -0.00832 -0.03366 -1.08583 D37 -1.14907 -0.00020 0.03929 0.00120 0.04048 -1.10858 D38 2.92358 -0.00047 0.03753 0.00036 0.03794 2.96152 D39 1.03655 -0.00007 0.04405 0.00309 0.04707 1.08362 D40 3.08514 -0.00011 0.03626 0.00070 0.03695 3.12209 D41 0.87460 -0.00038 0.03449 -0.00014 0.03441 0.90901 D42 -1.01242 0.00002 0.04101 0.00259 0.04353 -0.96889 D43 0.94002 -0.00014 0.03757 0.00225 0.03983 0.97985 D44 -1.27052 -0.00041 0.03581 0.00140 0.03729 -1.23323 D45 3.12564 -0.00001 0.04233 0.00413 0.04641 -3.11113 D46 1.92435 -0.00041 -0.10365 -0.02454 -0.12815 1.79620 D47 -0.29152 -0.00028 -0.10253 -0.02394 -0.12648 -0.41800 D48 -2.48506 -0.00047 -0.10353 -0.02368 -0.12724 -2.61229 D49 -2.51556 -0.00062 -0.00000 -0.01698 -0.01698 -2.53254 D50 -0.34278 -0.00071 -0.00057 -0.01613 -0.01668 -0.35946 D51 1.83239 -0.00029 -0.00188 -0.01593 -0.01782 1.81457 Item Value Threshold Converged? Maximum Force 0.000782 0.002500 YES RMS Force 0.000214 0.001667 YES Maximum Displacement 0.226207 0.010000 NO RMS Displacement 0.042585 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487333 0.000000 3 H 2.488447 4.301786 0.000000 4 H 4.306193 2.484135 4.962228 0.000000 5 H 4.299665 4.959299 2.474664 4.291658 0.000000 6 H 5.845105 5.504828 4.654222 3.754306 2.348831 7 H 5.948383 4.797105 5.674053 2.761495 4.100169 8 H 7.099019 5.902546 6.591626 3.543299 4.604876 9 H 6.912856 5.400272 6.937392 3.328197 5.484266 10 H 7.011142 6.795490 5.822432 5.301749 3.993598 11 C 1.086863 2.156456 2.157732 3.406898 3.401667 12 C 2.158150 1.087026 3.400925 2.159212 3.872282 13 C 2.157332 3.400061 1.086885 3.875375 2.153160 14 C 3.406158 2.150780 3.877497 1.084773 3.399990 15 C 3.403114 3.871894 2.151714 3.394284 1.087406 16 C 3.894543 3.407586 3.409557 2.149200 2.155108 17 C 5.410913 4.688630 4.678769 2.730733 2.721293 18 N 6.116645 4.893460 5.782494 2.586027 4.024768 19 O 7.830934 6.901511 7.008608 4.686687 4.853161 20 O 6.157401 4.902237 6.056610 3.014952 4.666871 21 O 6.105607 5.859684 5.019403 4.410774 3.225679 22 P 6.385408 5.555640 5.677281 3.549017 3.745995 6 7 8 9 10 6 H 0.000000 7 H 2.497356 0.000000 8 H 2.405149 1.644641 0.000000 9 H 4.187782 4.240576 3.493437 0.000000 10 H 3.509648 5.479343 4.731484 3.718581 0.000000 11 C 4.780633 4.941891 6.034592 5.969565 6.085217 12 C 4.547333 4.179364 5.260654 5.018642 5.946668 13 C 3.980149 4.757733 5.702782 5.985508 5.335824 14 C 3.405336 2.969877 3.892967 3.874435 5.024155 15 C 2.596099 3.735995 4.470006 5.066046 4.285668 16 C 2.136875 2.647926 3.349845 3.900222 4.085559 17 C 1.104188 2.046116 2.047909 3.286741 3.498423 18 N 2.163767 1.018807 1.018874 3.296719 4.654468 19 O 3.007188 4.070479 2.730176 2.621163 2.652824 20 O 3.676141 4.113035 3.567412 0.971198 3.058750 21 O 2.844071 4.724838 4.198747 3.335645 0.971923 22 P 2.362481 3.565231 2.777406 2.146448 2.149714 11 12 13 14 15 11 C 0.000000 12 C 1.396079 0.000000 13 C 1.395910 2.413390 0.000000 14 C 2.421038 1.394804 2.790629 0.000000 15 C 2.417493 2.784877 1.394575 2.414211 0.000000 16 C 2.807683 2.425773 2.428241 1.401591 1.400367 17 C 4.324057 3.820675 3.815036 2.539231 2.527820 18 N 5.062830 4.250275 4.837727 2.892523 3.699240 19 O 6.772501 6.178895 6.246757 4.875710 4.961870 20 O 5.209720 4.399420 5.142977 3.309674 4.249973 21 O 5.152295 4.989758 4.445962 4.069745 3.382585 22 P 5.343478 4.794934 4.874541 3.569066 3.675830 16 17 18 19 20 16 C 0.000000 17 C 1.516410 0.000000 18 N 2.473477 1.470170 0.000000 19 O 4.110781 2.796541 3.114257 0.000000 20 O 3.206691 2.789423 3.201782 2.611536 0.000000 21 O 3.130201 2.700252 3.952173 2.633168 2.536010 22 P 2.818575 1.838772 2.636075 1.488818 1.626510 21 22 21 O 0.000000 22 P 1.621504 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.533756 0.382858 0.762356 2 1 0 -3.223709 -1.561211 1.593742 3 1 0 -3.497490 1.965290 -0.854564 4 1 0 -0.893027 -1.916280 0.810940 5 1 0 -1.176968 1.600157 -1.632906 6 1 0 0.673983 0.176058 -1.883760 7 1 0 0.184800 -2.266552 -1.707284 8 1 0 1.782013 -1.926152 -1.512642 9 1 0 2.144928 -1.034669 1.845580 10 1 0 2.174407 2.387582 0.391216 11 6 0 -3.513706 0.225568 0.421724 12 6 0 -2.778305 -0.866400 0.886297 13 6 0 -2.932447 1.113526 -0.485047 14 6 0 -1.469325 -1.071012 0.450196 15 6 0 -1.625562 0.906653 -0.925610 16 6 0 -0.881311 -0.185992 -0.463826 17 6 0 0.538970 -0.398738 -0.950695 18 7 0 0.862039 -1.826554 -1.086222 19 8 0 3.219156 0.045489 -0.287443 20 8 0 1.517513 -0.316894 1.660173 21 8 0 1.381036 1.830874 0.318602 22 15 0 1.823935 0.277428 0.177466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6412303 0.5353646 0.5039369 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.6453094990 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.597813511 A.U. after 11 cycles Convg = 0.9832D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001154954 RMS 0.000236143 Step number 16 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 2.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00461 0.00757 0.00859 0.01476 Eigenvalues --- 0.01890 0.01919 0.01952 0.01970 0.01999 Eigenvalues --- 0.02011 0.02016 0.02019 0.02893 0.04368 Eigenvalues --- 0.05542 0.06011 0.07082 0.09269 0.10890 Eigenvalues --- 0.14700 0.15503 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16032 0.16127 0.16851 Eigenvalues --- 0.17408 0.19204 0.21370 0.21994 0.22016 Eigenvalues --- 0.22296 0.23514 0.25050 0.33067 0.34277 Eigenvalues --- 0.34570 0.39984 0.40093 0.42850 0.43115 Eigenvalues --- 0.43795 0.43890 0.43936 0.43951 0.43957 Eigenvalues --- 0.43993 0.44088 0.44394 0.44502 0.45010 Eigenvalues --- 0.51205 0.75051 0.76975 0.98778 1.00376 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.95891 -3.56025 1.94356 0.36700 -1.32985 DIIS coeff's: 1.07547 -0.04568 -0.82175 0.38204 0.06845 DIIS coeff's: -0.22008 -0.05148 0.27248 -0.04429 0.01445 DIIS coeff's: -0.00899 Cosine: 0.880 > 0.500 Length: 1.319 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04154741 RMS(Int)= 0.00256051 Iteration 2 RMS(Cart)= 0.00256392 RMS(Int)= 0.00002334 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00002208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05387 -0.00005 0.00064 -0.00051 0.00013 2.05401 R2 2.05418 -0.00006 0.00059 -0.00043 0.00016 2.05434 R3 2.05391 -0.00007 0.00062 -0.00047 0.00014 2.05406 R4 2.04992 -0.00002 0.00060 -0.00046 0.00014 2.05007 R5 2.05490 -0.00001 0.00061 -0.00030 0.00030 2.05520 R6 2.08661 -0.00007 -0.00006 -0.00085 -0.00092 2.08569 R7 1.92527 -0.00005 0.00004 0.00003 0.00007 1.92534 R8 1.92539 0.00000 0.00009 0.00015 0.00024 1.92563 R9 1.83530 0.00055 0.00090 0.00002 0.00092 1.83622 R10 1.83667 0.00040 0.00096 -0.00028 0.00068 1.83735 R11 2.63821 0.00004 -0.00038 0.00043 0.00005 2.63826 R12 2.63789 -0.00002 -0.00021 0.00004 -0.00017 2.63772 R13 2.63580 -0.00003 -0.00015 -0.00000 -0.00015 2.63564 R14 2.63537 0.00005 -0.00034 0.00050 0.00016 2.63553 R15 2.64862 -0.00009 -0.00031 0.00045 0.00014 2.64876 R16 2.64631 -0.00001 -0.00043 0.00035 -0.00008 2.64623 R17 2.86560 0.00013 0.00057 -0.00062 -0.00005 2.86555 R18 2.77822 -0.00008 0.00247 0.00122 0.00369 2.78190 R19 3.47478 0.00115 -0.00091 -0.00086 -0.00178 3.47300 R20 2.81346 -0.00016 0.00046 -0.00104 -0.00057 2.81288 R21 3.07366 -0.00041 -0.00238 0.00124 -0.00115 3.07251 R22 3.06420 -0.00014 -0.00559 0.00094 -0.00465 3.05955 A1 2.09819 -0.00001 0.00003 -0.00020 -0.00016 2.09802 A2 2.09709 0.00003 0.00025 -0.00010 0.00015 2.09724 A3 2.08790 -0.00002 -0.00028 0.00030 0.00002 2.08792 A4 2.09518 -0.00001 -0.00007 0.00002 -0.00005 2.09513 A5 2.08777 0.00001 -0.00006 0.00013 0.00007 2.08784 A6 2.10023 0.00000 0.00013 -0.00015 -0.00002 2.10021 A7 2.09772 0.00001 0.00012 -0.00010 0.00002 2.09774 A8 2.08982 0.00001 -0.00019 0.00032 0.00013 2.08995 A9 2.09563 -0.00002 0.00007 -0.00022 -0.00015 2.09548 A10 2.10471 -0.00006 -0.00078 -0.00068 -0.00146 2.10324 A11 2.07832 0.00003 0.00063 0.00059 0.00123 2.07954 A12 2.10016 0.00003 0.00015 0.00009 0.00024 2.10040 A13 2.09148 -0.00003 0.00003 -0.00023 -0.00019 2.09128 A14 2.08617 0.00002 -0.00031 0.00018 -0.00013 2.08604 A15 2.10554 0.00001 0.00028 0.00005 0.00032 2.10586 A16 2.07689 -0.00001 -0.00035 -0.00006 -0.00040 2.07648 A17 2.11032 0.00009 0.00096 0.00029 0.00126 2.11158 A18 2.09598 -0.00009 -0.00063 -0.00023 -0.00085 2.09513 A19 1.88894 -0.00009 -0.00051 0.00026 -0.00021 1.88873 A20 1.98318 0.00008 -0.00093 -0.00002 -0.00090 1.98228 A21 1.81480 0.00005 0.00324 0.00361 0.00682 1.82161 A22 1.95160 0.00011 -0.00033 -0.00148 -0.00172 1.94989 A23 1.98880 0.00009 0.00204 0.00106 0.00308 1.99188 A24 1.83395 -0.00023 -0.00345 -0.00309 -0.00653 1.82742 A25 1.87850 -0.00001 -0.00162 0.00033 -0.00123 1.87726 A26 1.90663 0.00009 0.00107 -0.00138 -0.00029 1.90634 A27 1.90915 0.00003 -0.00207 0.00153 -0.00052 1.90863 A28 1.89903 0.00072 0.00505 -0.00005 0.00500 1.90403 A29 1.90953 0.00031 0.00216 -0.00164 0.00052 1.91004 A30 1.98888 -0.00034 -0.00514 -0.00172 -0.00686 1.98202 A31 1.86845 -0.00040 0.00130 -0.00080 0.00047 1.86892 A32 1.78730 0.00040 0.00470 0.00361 0.00826 1.79557 A33 1.98699 0.00058 0.00407 0.00262 0.00667 1.99366 A34 2.01795 -0.00002 0.00494 0.00040 0.00525 2.02320 A35 1.79185 -0.00027 -0.01006 -0.00433 -0.01444 1.77741 D1 -0.00375 0.00000 0.00016 0.00003 0.00019 -0.00356 D2 3.14096 0.00000 0.00086 -0.00046 0.00040 3.14136 D3 3.13986 0.00001 -0.00090 0.00153 0.00063 3.14050 D4 0.00140 0.00001 -0.00020 0.00103 0.00084 0.00223 D5 -0.00063 -0.00000 -0.00149 0.00108 -0.00041 -0.00104 D6 -3.13652 0.00000 -0.00084 0.00076 -0.00007 -3.13660 D7 3.13893 -0.00001 -0.00043 -0.00041 -0.00085 3.13809 D8 0.00304 -0.00000 0.00022 -0.00073 -0.00051 0.00253 D9 -0.00037 0.00001 0.00104 -0.00002 0.00102 0.00065 D10 3.13930 -0.00001 0.00158 -0.00189 -0.00031 3.13899 D11 3.13811 0.00001 0.00034 0.00047 0.00082 3.13893 D12 -0.00541 -0.00000 0.00088 -0.00139 -0.00051 -0.00592 D13 0.00444 -0.00001 -0.00114 0.00014 -0.00100 0.00344 D14 -3.13944 0.00000 -0.00028 0.00047 0.00019 -3.13924 D15 3.14036 -0.00001 -0.00179 0.00045 -0.00133 3.13903 D16 -0.00352 -0.00001 -0.00093 0.00079 -0.00014 -0.00366 D17 -3.13859 -0.00002 -0.00104 -0.00042 -0.00145 -3.14004 D18 0.00211 -0.00001 0.00069 -0.00099 -0.00030 0.00181 D19 0.00490 -0.00000 -0.00157 0.00142 -0.00014 0.00476 D20 -3.13759 0.00001 0.00016 0.00085 0.00101 -3.13657 D21 3.13886 0.00002 0.00245 -0.00079 0.00166 3.14052 D22 -0.00185 0.00001 0.00072 -0.00022 0.00051 -0.00133 D23 -0.00045 0.00001 0.00159 -0.00112 0.00047 0.00001 D24 -3.14116 -0.00000 -0.00013 -0.00055 -0.00068 3.14135 D25 2.80949 -0.00002 0.00625 0.00478 0.01101 2.82051 D26 0.61212 -0.00012 0.00786 0.00564 0.01351 0.62563 D27 -1.46439 0.00004 0.01108 0.01000 0.02109 -1.44330 D28 -0.33300 -0.00000 0.00799 0.00420 0.01218 -0.32082 D29 -2.53038 -0.00011 0.00961 0.00506 0.01468 -2.51570 D30 1.67630 0.00005 0.01283 0.00942 0.02226 1.69856 D31 -1.16543 -0.00000 -0.01812 -0.00713 -0.02521 -1.19064 D32 0.88662 0.00005 -0.02053 -0.00665 -0.02716 0.85946 D33 0.97926 0.00002 -0.01952 -0.00796 -0.02750 0.95176 D34 3.03131 0.00007 -0.02193 -0.00747 -0.02945 3.00186 D35 -3.13789 0.00004 -0.01948 -0.00960 -0.02906 3.11624 D36 -1.08583 0.00009 -0.02189 -0.00912 -0.03101 -1.11684 D37 -1.10858 -0.00023 0.02687 0.00348 0.03033 -1.07826 D38 2.96152 -0.00044 0.02423 0.00191 0.02616 2.98768 D39 1.08362 -0.00017 0.03308 0.00550 0.03861 1.12223 D40 3.12209 -0.00019 0.02434 0.00035 0.02464 -3.13646 D41 0.90901 -0.00040 0.02170 -0.00122 0.02047 0.92948 D42 -0.96889 -0.00013 0.03055 0.00237 0.03292 -0.93597 D43 0.97985 -0.00023 0.02579 0.00373 0.02950 1.00935 D44 -1.23323 -0.00043 0.02315 0.00216 0.02533 -1.20790 D45 -3.11113 -0.00016 0.03200 0.00575 0.03778 -3.07335 D46 1.79620 -0.00060 -0.14417 -0.03861 -0.18278 1.61342 D47 -0.41800 -0.00026 -0.14133 -0.03761 -0.17895 -0.59695 D48 -2.61229 -0.00040 -0.14262 -0.03661 -0.17921 -2.79151 D49 -2.53254 -0.00061 0.00487 -0.02694 -0.02201 -2.55455 D50 -0.35946 -0.00075 0.00490 -0.02622 -0.02139 -0.38085 D51 1.81457 -0.00023 0.00537 -0.02586 -0.02048 1.79409 Item Value Threshold Converged? Maximum Force 0.001155 0.002500 YES RMS Force 0.000236 0.001667 YES Maximum Displacement 0.279366 0.010000 NO RMS Displacement 0.041033 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487237 0.000000 3 H 2.488592 4.301861 0.000000 4 H 4.305393 2.482829 4.962329 0.000000 5 H 4.299810 4.959347 2.474801 4.292427 0.000000 6 H 5.844110 5.506126 4.650785 3.758412 2.343136 7 H 5.928275 4.781856 5.654362 2.756383 4.086049 8 H 7.096189 5.909870 6.580455 3.559828 4.590817 9 H 6.848151 5.288042 6.906575 3.167026 5.458378 10 H 6.989181 6.744372 5.845136 5.254200 4.048916 11 C 1.086934 2.156520 2.157730 3.406363 3.401648 12 C 2.158133 1.087109 3.400971 2.158318 3.872246 13 C 2.157399 3.400068 1.086961 3.875398 2.153250 14 C 3.406094 2.150819 3.877511 1.084848 3.399923 15 C 3.403171 3.871781 2.151932 3.394647 1.087566 16 C 3.894841 3.407811 3.409864 2.150085 2.155124 17 C 5.411173 4.689582 4.678339 2.733544 2.720146 18 N 6.116265 4.897892 5.778165 2.596521 4.018689 19 O 7.832395 6.903396 7.008331 4.687799 4.849844 20 O 6.186729 4.901897 6.102927 2.986942 4.708842 21 O 6.088352 5.813612 5.042943 4.363400 3.279572 22 P 6.390365 5.547277 5.694287 3.532853 3.767664 6 7 8 9 10 6 H 0.000000 7 H 2.506956 0.000000 8 H 2.397120 1.644032 0.000000 9 H 4.122594 4.074639 3.389093 0.000000 10 H 3.551308 5.494006 4.761774 3.768581 0.000000 11 C 4.779608 4.922618 6.031993 5.899929 6.066174 12 C 4.547871 4.162819 5.264397 4.917829 5.908928 13 C 3.977582 4.738716 5.694811 5.937907 5.344163 14 C 3.406722 2.957581 3.899783 3.753569 4.989071 15 C 2.592813 3.720062 4.460980 5.017363 4.307495 16 C 2.136338 2.635979 3.348573 3.813639 4.081453 17 C 1.103702 2.047666 2.049369 3.199208 3.509802 18 N 2.164494 1.018844 1.019002 3.149757 4.662040 19 O 2.991943 4.074625 2.745278 2.673933 2.660628 20 O 3.680672 4.083025 3.560408 0.971687 3.033149 21 O 2.878269 4.728486 4.217606 3.356689 0.972282 22 P 2.366995 3.560359 2.786964 2.149719 2.148097 11 12 13 14 15 11 C 0.000000 12 C 1.396107 0.000000 13 C 1.395821 2.413350 0.000000 14 C 2.420975 1.394722 2.790567 0.000000 15 C 2.417384 2.784682 1.394660 2.413952 0.000000 16 C 2.807910 2.425929 2.428504 1.401664 1.400326 17 C 4.324247 3.821322 3.814788 2.540172 2.527143 18 N 5.062510 4.253035 4.834793 2.897211 3.695513 19 O 6.773185 6.179734 6.246277 4.875027 4.959437 20 O 5.237182 4.408591 5.181582 3.307019 4.285074 21 O 5.136476 4.954895 4.455809 4.034369 3.404582 22 P 5.348042 4.790824 4.886973 3.560886 3.689678 16 17 18 19 20 16 C 0.000000 17 C 1.516384 0.000000 18 N 2.473621 1.472121 0.000000 19 O 4.107560 2.789324 3.113964 0.000000 20 O 3.220676 2.788652 3.178501 2.616407 0.000000 21 O 3.124039 2.706532 3.952195 2.635128 2.518914 22 P 2.820513 1.837831 2.630244 1.488514 1.625903 21 22 21 O 0.000000 22 P 1.619042 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.535769 0.372570 0.762346 2 1 0 -3.207157 -1.548417 1.617299 3 1 0 -3.517327 1.940731 -0.879829 4 1 0 -0.876425 -1.894664 0.834840 5 1 0 -1.195586 1.584366 -1.659036 6 1 0 0.669652 0.184739 -1.887546 7 1 0 0.175381 -2.264727 -1.685955 8 1 0 1.774936 -1.913855 -1.540511 9 1 0 2.064941 -1.160494 1.751038 10 1 0 2.151466 2.384182 0.474331 11 6 0 -3.515097 0.219526 0.421419 12 6 0 -2.769218 -0.859528 0.899353 13 6 0 -2.943801 1.099475 -0.499248 14 6 0 -1.459400 -1.058544 0.463441 15 6 0 -1.636027 0.897696 -0.939802 16 6 0 -0.880862 -0.181419 -0.464250 17 6 0 0.539705 -0.387789 -0.952943 18 7 0 0.867436 -1.816658 -1.087342 19 8 0 3.215911 0.078782 -0.320043 20 8 0 1.544923 -0.346172 1.647900 21 8 0 1.365234 1.820685 0.376141 22 15 0 1.826899 0.281954 0.174975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6445675 0.5342287 0.5045177 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.8584424238 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598007055 A.U. after 12 cycles Convg = 0.8095D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001568354 RMS 0.000266866 Step number 17 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D+00 RLast= 3.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00438 0.00746 0.00859 0.01044 Eigenvalues --- 0.01480 0.01891 0.01919 0.01958 0.01971 Eigenvalues --- 0.02000 0.02012 0.02016 0.02020 0.04383 Eigenvalues --- 0.05579 0.06053 0.07091 0.09286 0.11139 Eigenvalues --- 0.13117 0.15417 0.15960 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16022 0.16142 0.16537 Eigenvalues --- 0.17385 0.18744 0.21036 0.21983 0.22011 Eigenvalues --- 0.23006 0.23521 0.25051 0.33139 0.33914 Eigenvalues --- 0.34432 0.38757 0.40068 0.40132 0.43167 Eigenvalues --- 0.43889 0.43896 0.43935 0.43950 0.43951 Eigenvalues --- 0.43961 0.44010 0.44412 0.44555 0.45434 Eigenvalues --- 0.51078 0.76284 0.76926 0.98857 1.00367 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 5.08600 -7.84765 2.96634 0.94220 1.23426 DIIS coeff's: -1.24058 -1.22393 2.21030 -1.83149 0.39331 DIIS coeff's: 0.41375 -0.40468 -0.02666 0.26372 0.04625 DIIS coeff's: 0.05221 -0.03336 Cosine: 0.745 > 0.500 Length: 1.377 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04068693 RMS(Int)= 0.01415066 Iteration 2 RMS(Cart)= 0.01429021 RMS(Int)= 0.00061755 Iteration 3 RMS(Cart)= 0.00058916 RMS(Int)= 0.00006402 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00006402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05401 -0.00011 0.00003 -0.00047 -0.00045 2.05356 R2 2.05434 -0.00013 -0.00001 -0.00043 -0.00044 2.05389 R3 2.05406 -0.00013 -0.00000 -0.00049 -0.00050 2.05356 R4 2.05007 -0.00008 0.00028 -0.00054 -0.00027 2.04980 R5 2.05520 -0.00010 0.00023 -0.00048 -0.00025 2.05495 R6 2.08569 -0.00001 -0.00181 0.00077 -0.00105 2.08465 R7 1.92534 -0.00004 0.00047 -0.00038 0.00009 1.92543 R8 1.92563 -0.00005 0.00033 -0.00046 -0.00014 1.92550 R9 1.83622 0.00024 0.00039 -0.00010 0.00029 1.83651 R10 1.83735 0.00006 -0.00047 -0.00063 -0.00109 1.83625 R11 2.63826 0.00001 -0.00011 0.00003 -0.00008 2.63818 R12 2.63772 -0.00001 -0.00007 -0.00007 -0.00014 2.63758 R13 2.63564 -0.00001 -0.00061 0.00051 -0.00010 2.63554 R14 2.63553 0.00001 0.00022 -0.00008 0.00014 2.63567 R15 2.64876 -0.00005 -0.00056 0.00047 -0.00009 2.64868 R16 2.64623 -0.00001 0.00071 -0.00072 -0.00001 2.64622 R17 2.86555 -0.00004 -0.00140 -0.00094 -0.00234 2.86321 R18 2.78190 -0.00020 0.00068 0.00366 0.00434 2.78624 R19 3.47300 0.00157 0.01421 -0.00120 0.01301 3.48601 R20 2.81288 -0.00034 -0.00168 -0.00089 -0.00257 2.81032 R21 3.07251 0.00003 -0.00316 0.00073 -0.00244 3.07008 R22 3.05955 0.00056 -0.00711 0.00188 -0.00524 3.05431 A1 2.09802 0.00001 -0.00021 0.00028 0.00007 2.09809 A2 2.09724 0.00003 0.00075 -0.00007 0.00067 2.09791 A3 2.08792 -0.00004 -0.00054 -0.00019 -0.00074 2.08718 A4 2.09513 0.00000 0.00037 -0.00018 0.00019 2.09532 A5 2.08784 0.00001 0.00000 0.00022 0.00023 2.08806 A6 2.10021 -0.00001 -0.00038 -0.00003 -0.00041 2.09980 A7 2.09774 -0.00000 -0.00025 0.00012 -0.00013 2.09762 A8 2.08995 -0.00001 -0.00008 -0.00028 -0.00036 2.08958 A9 2.09548 0.00002 0.00032 0.00017 0.00049 2.09597 A10 2.10324 -0.00009 -0.00403 0.00019 -0.00384 2.09940 A11 2.07954 0.00002 0.00208 -0.00013 0.00194 2.08148 A12 2.10040 0.00007 0.00194 -0.00005 0.00189 2.10229 A13 2.09128 -0.00005 -0.00181 0.00078 -0.00103 2.09025 A14 2.08604 0.00002 0.00123 -0.00108 0.00015 2.08619 A15 2.10586 0.00003 0.00059 0.00029 0.00088 2.10674 A16 2.07648 -0.00006 -0.00193 -0.00018 -0.00211 2.07438 A17 2.11158 0.00017 0.00055 0.00394 0.00450 2.11607 A18 2.09513 -0.00011 0.00136 -0.00376 -0.00239 2.09273 A19 1.88873 -0.00011 0.00421 -0.00358 0.00080 1.88952 A20 1.98228 0.00010 -0.00068 0.00238 0.00178 1.98407 A21 1.82161 0.00004 0.00424 0.00443 0.00854 1.83015 A22 1.94989 0.00026 0.00182 0.00066 0.00268 1.95256 A23 1.99188 0.00014 0.00997 -0.00071 0.00926 2.00114 A24 1.82742 -0.00043 -0.02014 -0.00277 -0.02290 1.80452 A25 1.87726 0.00004 0.00029 0.00129 0.00167 1.87893 A26 1.90634 0.00013 0.00289 0.00171 0.00464 1.91098 A27 1.90863 -0.00009 0.00052 -0.00165 -0.00109 1.90755 A28 1.90403 0.00065 0.02925 -0.00424 0.02501 1.92904 A29 1.91004 0.00046 0.01391 0.00090 0.01482 1.92486 A30 1.98202 -0.00037 -0.02071 -0.00085 -0.02141 1.96060 A31 1.86892 -0.00067 -0.01097 -0.00014 -0.01106 1.85786 A32 1.79557 0.00040 0.01956 0.00265 0.02214 1.81771 A33 1.99366 0.00071 0.02109 0.00433 0.02533 2.01899 A34 2.02320 -0.00017 0.00672 -0.00373 0.00308 2.02628 A35 1.77741 0.00007 -0.01633 -0.00240 -0.01858 1.75884 D1 -0.00356 0.00000 0.00103 0.00094 0.00197 -0.00159 D2 3.14136 -0.00000 0.00158 -0.00099 0.00059 -3.14124 D3 3.14050 0.00000 0.00492 -0.00423 0.00069 3.14118 D4 0.00223 -0.00000 0.00546 -0.00616 -0.00070 0.00153 D5 -0.00104 0.00000 -0.00096 0.00088 -0.00008 -0.00112 D6 -3.13660 -0.00000 0.00041 -0.00049 -0.00008 -3.13668 D7 3.13809 0.00001 -0.00484 0.00605 0.00121 3.13929 D8 0.00253 0.00000 -0.00347 0.00468 0.00121 0.00374 D9 0.00065 0.00000 0.00287 -0.00165 0.00122 0.00187 D10 3.13899 0.00001 -0.00224 0.00120 -0.00104 3.13795 D11 3.13893 0.00001 0.00233 0.00027 0.00260 3.14153 D12 -0.00592 0.00001 -0.00278 0.00312 0.00034 -0.00557 D13 0.00344 0.00000 -0.00571 0.00432 -0.00139 0.00206 D14 -3.13924 -0.00001 0.00015 -0.00153 -0.00138 -3.14062 D15 3.13903 0.00000 -0.00707 0.00569 -0.00139 3.13764 D16 -0.00366 -0.00001 -0.00122 -0.00016 -0.00138 -0.00504 D17 -3.14004 -0.00001 -0.00695 0.00421 -0.00274 3.14040 D18 0.00181 -0.00002 -0.00162 -0.00393 -0.00555 -0.00374 D19 0.00476 -0.00002 -0.00189 0.00140 -0.00050 0.00426 D20 -3.13657 -0.00002 0.00344 -0.00674 -0.00330 -3.13988 D21 3.14052 0.00000 0.00973 -0.00871 0.00102 3.14154 D22 -0.00133 0.00001 0.00444 -0.00065 0.00379 0.00246 D23 0.00001 0.00002 0.00389 -0.00288 0.00101 0.00103 D24 3.14135 0.00002 -0.00139 0.00518 0.00379 -3.13805 D25 2.82051 -0.00002 -0.03136 -0.00269 -0.03408 2.78642 D26 0.62563 -0.00025 -0.03523 -0.00358 -0.03882 0.58681 D27 -1.44330 0.00003 -0.01751 0.00004 -0.01744 -1.46074 D28 -0.32082 -0.00003 -0.02598 -0.01091 -0.03692 -0.35774 D29 -2.51570 -0.00025 -0.02985 -0.01180 -0.04166 -2.55736 D30 1.69856 0.00003 -0.01213 -0.00818 -0.02028 1.67828 D31 -1.19064 -0.00008 -0.01522 -0.00042 -0.01551 -1.20615 D32 0.85946 -0.00000 -0.01269 0.00117 -0.01144 0.84802 D33 0.95176 0.00005 -0.00809 -0.00287 -0.01101 0.94075 D34 3.00186 0.00012 -0.00556 -0.00128 -0.00694 2.99492 D35 3.11624 0.00008 -0.00791 -0.00518 -0.01310 3.10314 D36 -1.11684 0.00016 -0.00538 -0.00359 -0.00902 -1.12586 D37 -1.07826 -0.00012 0.02342 0.00441 0.02786 -1.05040 D38 2.98768 -0.00027 0.01918 -0.00052 0.01856 3.00624 D39 1.12223 -0.00028 0.03300 0.00113 0.03419 1.15642 D40 -3.13646 -0.00009 0.00998 0.00630 0.01629 -3.12017 D41 0.92948 -0.00023 0.00575 0.00137 0.00699 0.93647 D42 -0.93597 -0.00024 0.01956 0.00302 0.02262 -0.91335 D43 1.00935 -0.00019 0.01557 0.00784 0.02347 1.03282 D44 -1.20790 -0.00033 0.01134 0.00291 0.01417 -1.19373 D45 -3.07335 -0.00034 0.02515 0.00456 0.02980 -3.04355 D46 1.61342 -0.00066 -0.25991 -0.03135 -0.29156 1.32186 D47 -0.59695 -0.00016 -0.23951 -0.03323 -0.27268 -0.86963 D48 -2.79151 -0.00041 -0.24876 -0.02943 -0.27795 -3.06945 D49 -2.55455 -0.00053 -0.04099 -0.02204 -0.06299 -2.61754 D50 -0.38085 -0.00081 -0.04815 -0.02342 -0.07168 -0.45254 D51 1.79409 0.00004 -0.02986 -0.02193 -0.05170 1.74240 Item Value Threshold Converged? Maximum Force 0.001568 0.002500 YES RMS Force 0.000267 0.001667 YES Maximum Displacement 0.339828 0.010000 NO RMS Displacement 0.051625 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487198 0.000000 3 H 2.488784 4.301243 0.000000 4 H 4.302885 2.479201 4.960442 0.000000 5 H 4.299364 4.958609 2.473363 4.292935 0.000000 6 H 5.843434 5.502307 4.652668 3.756500 2.350163 7 H 5.936797 4.755031 5.688965 2.703014 4.128283 8 H 7.102608 5.908011 6.590869 3.553644 4.601887 9 H 6.660235 5.082340 6.745893 2.945901 5.327088 10 H 7.003410 6.760303 5.865739 5.284362 4.090654 11 C 1.086698 2.156403 2.157370 3.404477 3.401349 12 C 2.157940 1.086874 3.400211 2.155829 3.871745 13 C 2.157547 3.399448 1.086699 3.873769 2.152575 14 C 3.405613 2.150714 3.875747 1.084706 3.398735 15 C 3.403463 3.871180 2.151559 3.394159 1.087432 16 C 3.896290 3.408518 3.409957 2.151125 2.155102 17 C 5.411349 4.691519 4.675212 2.739967 2.716618 18 N 6.124911 4.894220 5.793455 2.582689 4.035170 19 O 7.835775 6.927176 6.987129 4.720926 4.816178 20 O 6.203860 4.936242 6.099738 3.028005 4.695357 21 O 6.111208 5.842413 5.059135 4.399353 3.300949 22 P 6.405311 5.576448 5.691883 3.572404 3.757614 6 7 8 9 10 6 H 0.000000 7 H 2.519331 0.000000 8 H 2.396095 1.645019 0.000000 9 H 4.022241 3.825448 3.240481 0.000000 10 H 3.639489 5.530791 4.785220 3.832192 0.000000 11 C 4.779243 4.930725 6.037977 5.710362 6.085554 12 C 4.545484 4.148810 5.265448 4.712479 5.929060 13 C 3.978932 4.764202 5.703287 5.766214 5.368324 14 C 3.403554 2.933006 3.897727 3.541226 5.016444 15 C 2.595570 3.748551 4.468734 4.857108 4.342612 16 C 2.135440 2.639534 3.349722 3.631753 4.118593 17 C 1.103148 2.052934 2.050591 3.058374 3.554277 18 N 2.167318 1.018893 1.018929 2.934277 4.679710 19 O 2.970106 4.043766 2.704778 2.803912 2.687616 20 O 3.681412 4.039511 3.522128 0.971838 2.994675 21 O 2.934511 4.749038 4.220700 3.372487 0.971702 22 P 2.379851 3.551435 2.769455 2.165880 2.155362 11 12 13 14 15 11 C 0.000000 12 C 1.396065 0.000000 13 C 1.395747 2.412730 0.000000 14 C 2.420605 1.394668 2.789067 0.000000 15 C 2.417723 2.784319 1.394734 2.412409 0.000000 16 C 2.809595 2.427155 2.429172 1.401619 1.400321 17 C 4.324659 3.823017 3.812889 2.542258 2.524309 18 N 5.070776 4.253769 4.847429 2.892995 3.707889 19 O 6.775705 6.194759 6.233198 4.890841 4.940097 20 O 5.253214 4.435061 5.184058 3.332913 4.281126 21 O 5.162036 4.984090 4.478005 4.066565 3.430426 22 P 5.363430 4.815438 4.891190 3.588271 3.690307 16 17 18 19 20 16 C 0.000000 17 C 1.515144 0.000000 18 N 2.476717 1.474416 0.000000 19 O 4.102353 2.774822 3.081784 0.000000 20 O 3.225782 2.781990 3.137142 2.635323 0.000000 21 O 3.156303 2.733633 3.956087 2.634135 2.496680 22 P 2.833849 1.844716 2.614718 1.487156 1.624614 21 22 21 O 0.000000 22 P 1.616270 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.542954 0.394456 0.740895 2 1 0 -3.236089 -1.541096 1.596403 3 1 0 -3.499906 1.959242 -0.889303 4 1 0 -0.907352 -1.905469 0.827864 5 1 0 -1.178709 1.584707 -1.656956 6 1 0 0.666054 0.148344 -1.895652 7 1 0 0.191662 -2.309191 -1.608417 8 1 0 1.787728 -1.929429 -1.488245 9 1 0 1.838015 -1.265165 1.683024 10 1 0 2.170002 2.381594 0.553146 11 6 0 -3.521956 0.233635 0.405317 12 6 0 -2.787967 -0.852999 0.884361 13 6 0 -2.936725 1.111473 -0.508474 14 6 0 -1.477331 -1.061096 0.455377 15 6 0 -1.628161 0.899530 -0.942090 16 6 0 -0.884102 -0.186905 -0.465712 17 6 0 0.537582 -0.397267 -0.945527 18 7 0 0.881647 -1.828289 -1.033267 19 8 0 3.208390 0.077658 -0.361682 20 8 0 1.550924 -0.337493 1.644653 21 8 0 1.389426 1.822640 0.403222 22 15 0 1.836138 0.286624 0.172070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6469562 0.5337568 0.5021073 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.6941939148 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598309038 A.U. after 12 cycles Convg = 0.8104D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002251439 RMS 0.000383564 Step number 18 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 5.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00350 0.00589 0.00766 0.01238 Eigenvalues --- 0.01475 0.01890 0.01919 0.01958 0.01971 Eigenvalues --- 0.02000 0.02012 0.02017 0.02020 0.04330 Eigenvalues --- 0.05586 0.05851 0.07077 0.09397 0.10706 Eigenvalues --- 0.13427 0.15465 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16055 0.16154 0.16845 Eigenvalues --- 0.17156 0.18254 0.20436 0.21989 0.22007 Eigenvalues --- 0.23428 0.23812 0.25052 0.28081 0.33150 Eigenvalues --- 0.34431 0.36883 0.40051 0.40130 0.43102 Eigenvalues --- 0.43655 0.43890 0.43936 0.43950 0.43951 Eigenvalues --- 0.43964 0.44003 0.44350 0.44468 0.44773 Eigenvalues --- 0.50182 0.74073 0.76925 0.98794 1.00147 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.86137 0.62377 -0.78396 0.29882 Cosine: 0.980 > 0.500 Length: 1.032 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02330364 RMS(Int)= 0.00153677 Iteration 2 RMS(Cart)= 0.00150431 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05356 0.00002 0.00010 -0.00006 0.00004 2.05360 R2 2.05389 0.00002 0.00011 -0.00008 0.00003 2.05392 R3 2.05356 0.00004 0.00011 -0.00006 0.00005 2.05361 R4 2.04980 0.00015 0.00009 0.00022 0.00031 2.05011 R5 2.05495 0.00002 0.00014 0.00002 0.00015 2.05510 R6 2.08465 -0.00005 -0.00015 -0.00058 -0.00073 2.08391 R7 1.92543 -0.00004 -0.00001 -0.00011 -0.00012 1.92531 R8 1.92550 -0.00005 0.00007 -0.00013 -0.00005 1.92545 R9 1.83651 0.00042 0.00023 0.00121 0.00145 1.83795 R10 1.83625 0.00030 0.00027 0.00088 0.00115 1.83740 R11 2.63818 -0.00003 0.00004 0.00000 0.00004 2.63822 R12 2.63758 0.00008 -0.00001 -0.00001 -0.00003 2.63755 R13 2.63554 0.00009 -0.00006 0.00012 0.00006 2.63560 R14 2.63567 -0.00015 0.00006 -0.00020 -0.00014 2.63552 R15 2.64868 -0.00007 -0.00002 -0.00001 -0.00003 2.64865 R16 2.64622 0.00019 0.00001 0.00024 0.00026 2.64648 R17 2.86321 0.00000 0.00036 -0.00040 -0.00004 2.86317 R18 2.78624 -0.00061 0.00030 0.00023 0.00053 2.78678 R19 3.48601 -0.00051 -0.00137 0.00031 -0.00107 3.48494 R20 2.81032 0.00051 0.00015 -0.00005 0.00010 2.81042 R21 3.07008 -0.00042 -0.00019 0.00119 0.00100 3.07108 R22 3.05431 0.00096 -0.00045 0.00060 0.00015 3.05446 A1 2.09809 0.00001 -0.00007 -0.00000 -0.00008 2.09801 A2 2.09791 -0.00003 -0.00001 -0.00002 -0.00003 2.09788 A3 2.08718 0.00002 0.00009 0.00002 0.00011 2.08729 A4 2.09532 -0.00000 -0.00002 -0.00006 -0.00008 2.09524 A5 2.08806 -0.00003 -0.00002 -0.00006 -0.00008 2.08799 A6 2.09980 0.00004 0.00004 0.00012 0.00016 2.09995 A7 2.09762 0.00002 0.00002 0.00015 0.00017 2.09779 A8 2.08958 -0.00000 0.00007 -0.00000 0.00007 2.08966 A9 2.09597 -0.00002 -0.00009 -0.00015 -0.00025 2.09572 A10 2.09940 0.00007 0.00008 -0.00079 -0.00071 2.09869 A11 2.08148 0.00002 0.00006 0.00088 0.00094 2.08242 A12 2.10229 -0.00009 -0.00014 -0.00010 -0.00024 2.10205 A13 2.09025 0.00002 0.00005 -0.00008 -0.00003 2.09023 A14 2.08619 -0.00001 0.00001 -0.00019 -0.00018 2.08601 A15 2.10674 -0.00000 -0.00006 0.00027 0.00021 2.10695 A16 2.07438 0.00006 0.00017 -0.00016 0.00001 2.07439 A17 2.11607 0.00014 -0.00029 0.00176 0.00148 2.11755 A18 2.09273 -0.00019 0.00012 -0.00161 -0.00149 2.09125 A19 1.88952 0.00010 -0.00023 0.00016 -0.00009 1.88944 A20 1.98407 -0.00009 -0.00019 0.00044 0.00026 1.98433 A21 1.83015 0.00006 0.00068 0.00406 0.00474 1.83489 A22 1.95256 0.00012 -0.00077 0.00049 -0.00028 1.95229 A23 2.00114 -0.00039 -0.00004 -0.00165 -0.00172 1.99942 A24 1.80452 0.00019 0.00068 -0.00342 -0.00274 1.80178 A25 1.87893 0.00012 -0.00030 0.00011 -0.00019 1.87874 A26 1.91098 -0.00021 -0.00042 -0.00036 -0.00078 1.91020 A27 1.90755 -0.00014 0.00041 -0.00114 -0.00074 1.90681 A28 1.92904 -0.00225 -0.00093 -0.01160 -0.01253 1.91651 A29 1.92486 -0.00079 -0.00146 -0.00574 -0.00721 1.91766 A30 1.96060 0.00126 0.00096 0.00052 0.00147 1.96207 A31 1.85786 -0.00058 0.00093 -0.00049 0.00046 1.85833 A32 1.81771 -0.00118 -0.00017 0.00126 0.00108 1.81879 A33 2.01899 -0.00070 -0.00108 0.00040 -0.00068 2.01831 A34 2.02628 -0.00021 0.00055 0.00101 0.00157 2.02785 A35 1.75884 0.00128 -0.00130 -0.00297 -0.00426 1.75458 D1 -0.00159 -0.00003 -0.00007 -0.00081 -0.00088 -0.00247 D2 -3.14124 -0.00001 0.00006 -0.00017 -0.00012 -3.14136 D3 3.14118 0.00001 0.00044 0.00045 0.00089 -3.14111 D4 0.00153 0.00003 0.00057 0.00108 0.00166 0.00319 D5 -0.00112 0.00001 -0.00008 0.00013 0.00005 -0.00107 D6 -3.13668 0.00001 0.00014 0.00022 0.00036 -3.13632 D7 3.13929 -0.00003 -0.00059 -0.00113 -0.00172 3.13757 D8 0.00374 -0.00003 -0.00037 -0.00104 -0.00142 0.00232 D9 0.00187 0.00001 0.00025 0.00076 0.00101 0.00288 D10 3.13795 0.00001 -0.00033 0.00011 -0.00022 3.13773 D11 3.14153 -0.00001 0.00012 0.00013 0.00025 -3.14140 D12 -0.00557 -0.00001 -0.00046 -0.00052 -0.00098 -0.00655 D13 0.00206 0.00002 -0.00029 0.00085 0.00056 0.00261 D14 -3.14062 0.00001 0.00028 0.00053 0.00081 -3.13982 D15 3.13764 0.00003 -0.00050 0.00076 0.00025 3.13789 D16 -0.00504 0.00002 0.00006 0.00044 0.00050 -0.00454 D17 3.14040 -0.00000 -0.00042 -0.00074 -0.00117 3.13923 D18 -0.00374 -0.00002 0.00060 -0.00186 -0.00126 -0.00500 D19 0.00426 -0.00001 0.00014 -0.00009 0.00006 0.00432 D20 -3.13988 -0.00002 0.00117 -0.00121 -0.00003 -3.13991 D21 3.14154 -0.00001 0.00062 -0.00019 0.00043 -3.14122 D22 0.00246 0.00001 -0.00040 0.00091 0.00051 0.00297 D23 0.00103 0.00000 0.00005 0.00013 0.00018 0.00121 D24 -3.13805 0.00002 -0.00096 0.00123 0.00027 -3.13779 D25 2.78642 -0.00004 0.00432 -0.00492 -0.00060 2.78582 D26 0.58681 -0.00008 0.00526 -0.00594 -0.00068 0.58613 D27 -1.46074 -0.00014 0.00496 -0.00072 0.00425 -1.45649 D28 -0.35774 -0.00005 0.00535 -0.00604 -0.00069 -0.35843 D29 -2.55736 -0.00009 0.00630 -0.00706 -0.00077 -2.55813 D30 1.67828 -0.00015 0.00600 -0.00185 0.00416 1.68244 D31 -1.20615 0.00005 -0.00226 -0.00924 -0.01149 -1.21764 D32 0.84802 -0.00001 -0.00262 -0.00999 -0.01260 0.83542 D33 0.94075 0.00021 -0.00330 -0.00831 -0.01162 0.92912 D34 2.99492 0.00014 -0.00366 -0.00906 -0.01273 2.98219 D35 3.10314 -0.00008 -0.00337 -0.01224 -0.01561 3.08754 D36 -1.12586 -0.00014 -0.00373 -0.01299 -0.01672 -1.14258 D37 -1.05040 -0.00010 -0.00125 0.00791 0.00668 -1.04372 D38 3.00624 0.00036 -0.00122 0.00740 0.00619 3.01243 D39 1.15642 -0.00040 -0.00007 0.01036 0.01030 1.16672 D40 -3.12017 -0.00004 -0.00135 0.00592 0.00457 -3.11559 D41 0.93647 0.00041 -0.00132 0.00541 0.00409 0.94056 D42 -0.91335 -0.00034 -0.00017 0.00837 0.00819 -0.90516 D43 1.03282 -0.00010 -0.00084 0.00861 0.00777 1.04058 D44 -1.19373 0.00036 -0.00082 0.00811 0.00728 -1.18645 D45 -3.04355 -0.00039 0.00033 0.01106 0.01139 -3.03216 D46 1.32186 0.00030 -0.00996 -0.13186 -0.14184 1.18002 D47 -0.86963 -0.00041 -0.01122 -0.13243 -0.14366 -1.01328 D48 -3.06945 -0.00067 -0.01039 -0.13175 -0.14212 3.07161 D49 -2.61754 -0.00039 0.00313 0.00582 0.00892 -2.60862 D50 -0.45254 0.00020 0.00454 0.00808 0.01263 -0.43990 D51 1.74240 0.00015 0.00256 0.00697 0.00955 1.75194 Item Value Threshold Converged? Maximum Force 0.002251 0.002500 YES RMS Force 0.000384 0.001667 YES Maximum Displacement 0.174405 0.010000 NO RMS Displacement 0.023281 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487085 0.000000 3 H 2.488923 4.301348 0.000000 4 H 4.302687 2.478584 4.960985 0.000000 5 H 4.299302 4.958493 2.473383 4.293665 0.000000 6 H 5.842121 5.502096 4.650489 3.758316 2.347563 7 H 5.929850 4.745660 5.684909 2.693339 4.126844 8 H 7.101858 5.910809 6.586823 3.559308 4.596216 9 H 6.554713 4.966285 6.656770 2.815938 5.252622 10 H 6.993662 6.747398 5.863158 5.273933 4.092844 11 C 1.086718 2.156383 2.157484 3.404479 3.401220 12 C 2.157927 1.086889 3.400362 2.155563 3.871615 13 C 2.157529 3.399486 1.086726 3.874287 2.152558 14 C 3.405724 2.150707 3.876124 1.084870 3.398835 15 C 3.403264 3.870985 2.151558 3.394795 1.087512 16 C 3.896250 3.408396 3.410180 2.151827 2.155180 17 C 5.411266 4.692480 4.674264 2.742702 2.714806 18 N 6.125953 4.895981 5.793400 2.585198 4.033972 19 O 7.833797 6.927191 6.984507 4.723670 4.813725 20 O 6.205508 4.933374 6.105498 3.022304 4.701112 21 O 6.098898 5.826708 5.055976 4.387851 3.306506 22 P 6.402365 5.572665 5.691174 3.569810 3.758215 6 7 8 9 10 6 H 0.000000 7 H 2.523059 0.000000 8 H 2.391932 1.644830 0.000000 9 H 3.959018 3.712631 3.189876 0.000000 10 H 3.642909 5.526015 4.787045 3.855324 0.000000 11 C 4.778024 4.924012 6.037222 5.603049 6.076020 12 C 4.544956 4.140147 5.266787 4.595930 5.917728 13 C 3.977210 4.759434 5.700454 5.669916 5.363160 14 C 3.403730 2.924217 3.899767 3.418585 5.005912 15 C 2.593864 3.744970 4.465190 4.766611 4.339653 16 C 2.135074 2.634002 3.348602 3.527754 4.112340 17 C 1.102760 2.052600 2.050312 2.978420 3.550476 18 N 2.167446 1.018829 1.018902 2.839602 4.673782 19 O 2.972637 4.049348 2.716344 2.843907 2.680582 20 O 3.684463 4.027097 3.525028 0.972604 2.991730 21 O 2.944716 4.747077 4.227367 3.365543 0.972309 22 P 2.382998 3.548231 2.774794 2.158311 2.150926 11 12 13 14 15 11 C 0.000000 12 C 1.396085 0.000000 13 C 1.395732 2.412811 0.000000 14 C 2.420759 1.394699 2.789419 0.000000 15 C 2.417474 2.784108 1.394660 2.412518 0.000000 16 C 2.809535 2.427004 2.429370 1.401604 1.400457 17 C 4.324558 3.823601 3.812263 2.543284 2.523325 18 N 5.071744 4.255084 4.847720 2.894232 3.707567 19 O 6.773843 6.194224 6.231007 4.891033 4.938249 20 O 5.254543 4.433742 5.188156 3.329961 4.285203 21 O 5.150345 4.970355 4.472039 4.054675 3.428580 22 P 5.360445 4.811982 4.889698 3.584800 3.689489 16 17 18 19 20 16 C 0.000000 17 C 1.515125 0.000000 18 N 2.476702 1.474698 0.000000 19 O 4.101829 2.775715 3.084053 0.000000 20 O 3.226319 2.782412 3.129746 2.635262 0.000000 21 O 3.150825 2.734373 3.954291 2.635534 2.492746 22 P 2.831803 1.844152 2.611679 1.487210 1.625144 21 22 21 O 0.000000 22 P 1.616349 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.540364 -0.395757 0.739210 2 1 0 3.232432 1.536697 1.599748 3 1 0 3.499251 -1.955468 -0.897288 4 1 0 0.904361 1.902932 0.832066 5 1 0 1.177829 -1.580030 -1.663881 6 1 0 -0.666145 -0.146325 -1.899050 7 1 0 -0.190614 2.312702 -1.594287 8 1 0 -1.786917 1.928200 -1.497109 9 1 0 -1.728137 1.300404 1.629827 10 1 0 -2.164172 -2.377780 0.560078 11 6 0 3.519236 -0.234756 0.404053 12 6 0 2.784762 0.850469 0.885598 13 6 0 2.935189 -1.109708 -0.513234 14 6 0 1.473980 1.059142 0.457238 15 6 0 1.626675 -0.897051 -0.946413 16 6 0 0.881618 0.187411 -0.466713 17 6 0 -0.539983 0.396302 -0.947358 18 7 0 -0.886734 1.827236 -1.030592 19 8 0 -3.209605 -0.087968 -0.361526 20 8 0 -1.554290 0.343554 1.643051 21 8 0 -1.381226 -1.819488 0.416234 22 15 0 -1.835933 -0.287725 0.172249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6478733 0.5343696 0.5028594 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.0485779266 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598368621 A.U. after 16 cycles Convg = 0.6039D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002206956 RMS 0.000441128 Step number 19 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.90D-01 RLast= 2.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00098 0.00198 0.00709 0.00776 0.01222 Eigenvalues --- 0.01474 0.01892 0.01920 0.01958 0.01971 Eigenvalues --- 0.01999 0.02012 0.02017 0.02019 0.04376 Eigenvalues --- 0.05616 0.05849 0.06845 0.08721 0.09468 Eigenvalues --- 0.11481 0.14783 0.15788 0.15956 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16088 0.16353 Eigenvalues --- 0.17061 0.18134 0.20586 0.21991 0.22011 Eigenvalues --- 0.23435 0.24626 0.25400 0.27957 0.33157 Eigenvalues --- 0.34434 0.36432 0.40042 0.40127 0.43083 Eigenvalues --- 0.43650 0.43890 0.43935 0.43950 0.43950 Eigenvalues --- 0.43957 0.44007 0.44354 0.44455 0.44781 Eigenvalues --- 0.50335 0.73960 0.77033 0.98099 1.00049 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.83064 -0.04854 0.21790 Cosine: 0.976 > 0.500 Length: 1.024 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.06717765 RMS(Int)= 0.00135182 Iteration 2 RMS(Cart)= 0.00194610 RMS(Int)= 0.00002535 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00002533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05360 -0.00001 0.00009 -0.00019 -0.00010 2.05350 R2 2.05392 -0.00000 0.00009 -0.00021 -0.00012 2.05380 R3 2.05361 -0.00000 0.00010 -0.00018 -0.00008 2.05353 R4 2.05011 0.00007 0.00001 0.00067 0.00067 2.05078 R5 2.05510 -0.00005 0.00003 -0.00015 -0.00012 2.05498 R6 2.08391 -0.00001 0.00035 -0.00066 -0.00031 2.08361 R7 1.92531 0.00007 0.00000 -0.00024 -0.00024 1.92506 R8 1.92545 -0.00002 0.00004 -0.00060 -0.00056 1.92489 R9 1.83795 0.00063 -0.00031 0.00305 0.00274 1.84070 R10 1.83740 -0.00009 0.00004 0.00093 0.00098 1.83838 R11 2.63822 -0.00015 0.00001 -0.00027 -0.00026 2.63796 R12 2.63755 0.00009 0.00004 0.00035 0.00039 2.63794 R13 2.63560 0.00007 0.00001 0.00040 0.00041 2.63601 R14 2.63552 -0.00012 -0.00001 -0.00063 -0.00064 2.63489 R15 2.64865 0.00000 0.00002 -0.00080 -0.00078 2.64787 R16 2.64648 0.00011 -0.00004 0.00103 0.00099 2.64747 R17 2.86317 0.00018 0.00052 0.00039 0.00091 2.86408 R18 2.78678 -0.00015 -0.00104 -0.00401 -0.00505 2.78173 R19 3.48494 -0.00022 -0.00265 0.00916 0.00651 3.49145 R20 2.81042 0.00016 0.00054 0.00024 0.00078 2.81120 R21 3.07108 -0.00060 0.00036 -0.00002 0.00034 3.07142 R22 3.05446 0.00144 0.00112 0.00746 0.00858 3.06304 A1 2.09801 0.00001 -0.00000 0.00012 0.00012 2.09813 A2 2.09788 0.00001 -0.00014 0.00012 -0.00002 2.09785 A3 2.08729 -0.00001 0.00014 -0.00025 -0.00011 2.08718 A4 2.09524 0.00002 -0.00003 0.00002 -0.00001 2.09523 A5 2.08799 -0.00001 -0.00004 -0.00023 -0.00026 2.08772 A6 2.09995 -0.00001 0.00006 0.00021 0.00028 2.10023 A7 2.09779 -0.00002 -0.00000 0.00019 0.00019 2.09799 A8 2.08966 -0.00003 0.00007 -0.00023 -0.00017 2.08949 A9 2.09572 0.00005 -0.00006 0.00003 -0.00003 2.09569 A10 2.09869 -0.00012 0.00096 -0.00095 0.00000 2.09870 A11 2.08242 0.00006 -0.00058 0.00079 0.00021 2.08263 A12 2.10205 0.00006 -0.00037 0.00012 -0.00025 2.10180 A13 2.09023 0.00001 0.00023 -0.00012 0.00010 2.09033 A14 2.08601 -0.00002 -0.00000 -0.00009 -0.00009 2.08592 A15 2.10695 0.00001 -0.00023 0.00021 -0.00001 2.10694 A16 2.07439 -0.00009 0.00046 -0.00034 0.00012 2.07451 A17 2.11755 0.00020 -0.00123 0.00381 0.00258 2.12013 A18 2.09125 -0.00011 0.00077 -0.00347 -0.00270 2.08854 A19 1.88944 0.00001 -0.00016 -0.00049 -0.00065 1.88879 A20 1.98433 0.00016 -0.00043 0.00556 0.00511 1.98944 A21 1.83489 -0.00016 -0.00266 -0.00019 -0.00285 1.83203 A22 1.95229 -0.00003 -0.00054 0.00355 0.00301 1.95530 A23 1.99942 0.00011 -0.00173 -0.00353 -0.00524 1.99418 A24 1.80178 -0.00009 0.00545 -0.00519 0.00027 1.80205 A25 1.87874 0.00003 -0.00033 0.00422 0.00388 1.88262 A26 1.91020 0.00007 -0.00088 0.00282 0.00194 1.91214 A27 1.90681 0.00007 0.00036 0.00178 0.00213 1.90895 A28 1.91651 -0.00121 -0.00333 -0.02319 -0.02652 1.88999 A29 1.91766 0.00019 -0.00201 -0.00370 -0.00571 1.91195 A30 1.96207 0.00111 0.00442 0.01035 0.01473 1.97680 A31 1.85833 -0.00221 0.00233 -0.01904 -0.01668 1.84165 A32 1.81879 -0.00016 -0.00501 -0.00189 -0.00681 1.81198 A33 2.01831 0.00021 -0.00540 0.00030 -0.00503 2.01328 A34 2.02785 -0.00107 -0.00094 -0.01233 -0.01327 2.01458 A35 1.75458 0.00201 0.00477 0.02211 0.02685 1.78143 D1 -0.00247 0.00000 -0.00028 -0.00052 -0.00080 -0.00327 D2 -3.14136 -0.00001 -0.00011 -0.00094 -0.00104 3.14079 D3 -3.14111 0.00000 -0.00030 0.00319 0.00289 -3.13822 D4 0.00319 -0.00000 -0.00013 0.00277 0.00264 0.00583 D5 -0.00107 0.00001 0.00001 0.00079 0.00079 -0.00027 D6 -3.13632 -0.00000 -0.00004 0.00174 0.00170 -3.13462 D7 3.13757 0.00001 0.00003 -0.00292 -0.00289 3.13468 D8 0.00232 -0.00000 -0.00002 -0.00196 -0.00199 0.00034 D9 0.00288 0.00002 -0.00044 0.00362 0.00318 0.00606 D10 3.13773 0.00001 0.00026 -0.00230 -0.00204 3.13570 D11 -3.14140 0.00003 -0.00061 0.00403 0.00342 -3.13798 D12 -0.00655 0.00002 0.00009 -0.00188 -0.00179 -0.00835 D13 0.00261 0.00002 0.00021 0.00221 0.00241 0.00503 D14 -3.13982 -0.00002 0.00016 0.00122 0.00138 -3.13843 D15 3.13789 0.00002 0.00026 0.00126 0.00152 3.13941 D16 -0.00454 -0.00001 0.00022 0.00027 0.00048 -0.00405 D17 3.13923 -0.00004 0.00080 -0.00569 -0.00489 3.13434 D18 -0.00500 -0.00005 0.00142 -0.00758 -0.00616 -0.01115 D19 0.00432 -0.00003 0.00010 0.00018 0.00028 0.00459 D20 -3.13991 -0.00003 0.00073 -0.00171 -0.00099 -3.14090 D21 -3.14122 -0.00001 -0.00030 -0.00036 -0.00065 3.14131 D22 0.00297 -0.00000 -0.00091 0.00149 0.00058 0.00355 D23 0.00121 0.00002 -0.00025 0.00063 0.00038 0.00159 D24 -3.13779 0.00003 -0.00087 0.00248 0.00161 -3.13618 D25 2.78582 -0.00005 0.00753 -0.06572 -0.05819 2.72763 D26 0.58613 -0.00024 0.00857 -0.07499 -0.06641 0.51972 D27 -1.45649 -0.00018 0.00308 -0.06841 -0.06533 -1.52182 D28 -0.35843 -0.00005 0.00816 -0.06762 -0.05946 -0.41789 D29 -2.55813 -0.00024 0.00921 -0.07689 -0.06768 -2.62580 D30 1.68244 -0.00018 0.00371 -0.07031 -0.06660 1.61584 D31 -1.21764 -0.00007 0.00533 0.04278 0.04809 -1.16956 D32 0.83542 0.00005 0.00463 0.05054 0.05516 0.89059 D33 0.92912 0.00004 0.00437 0.04916 0.05354 0.98266 D34 2.98219 0.00016 0.00367 0.05693 0.06061 3.04280 D35 3.08754 0.00010 0.00550 0.04353 0.04902 3.13656 D36 -1.14258 0.00022 0.00480 0.05130 0.05610 -1.08649 D37 -1.04372 0.00015 -0.00720 -0.05403 -0.06126 -1.10498 D38 3.01243 0.00077 -0.00509 -0.04732 -0.05238 2.96006 D39 1.16672 -0.00061 -0.00919 -0.06430 -0.07352 1.09319 D40 -3.11559 0.00019 -0.00432 -0.05133 -0.05567 3.11192 D41 0.94056 0.00080 -0.00222 -0.04462 -0.04679 0.89377 D42 -0.90516 -0.00057 -0.00632 -0.06160 -0.06794 -0.97309 D43 1.04058 0.00022 -0.00643 -0.05019 -0.05663 0.98395 D44 -1.18645 0.00083 -0.00432 -0.04348 -0.04775 -1.23420 D45 -3.03216 -0.00054 -0.00842 -0.06046 -0.06890 -3.10107 D46 1.18002 0.00003 0.08755 -0.02922 0.05848 1.23851 D47 -1.01328 0.00019 0.08375 -0.02777 0.05595 -0.95734 D48 3.07161 -0.00005 0.08464 -0.02861 0.05590 3.12751 D49 -2.60862 -0.00068 0.01222 -0.00473 0.00747 -2.60115 D50 -0.43990 -0.00007 0.01348 -0.00078 0.01275 -0.42716 D51 1.75194 0.00105 0.00965 0.00876 0.01838 1.77033 Item Value Threshold Converged? Maximum Force 0.002207 0.002500 YES RMS Force 0.000441 0.001667 YES Maximum Displacement 0.222092 0.010000 NO RMS Displacement 0.067266 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486992 0.000000 3 H 2.489238 4.301386 0.000000 4 H 4.303124 2.478706 4.961559 0.000000 5 H 4.299123 4.958160 2.472936 4.294089 0.000000 6 H 5.840558 5.493197 4.657479 3.747018 2.364278 7 H 5.974626 4.752739 5.748687 2.657328 4.184842 8 H 7.111962 5.894288 6.617140 3.521103 4.632268 9 H 6.505213 4.985490 6.566645 2.899203 5.164563 10 H 7.049485 6.879064 5.814425 5.410224 3.977665 11 C 1.086665 2.156202 2.157750 3.404987 3.401116 12 C 2.157833 1.086827 3.400366 2.156054 3.871348 13 C 2.157655 3.399452 1.086684 3.874912 2.152264 14 C 3.405952 2.150690 3.876357 1.085227 3.398817 15 C 3.403031 3.870717 2.151118 3.395430 1.087446 16 C 3.896169 3.407891 3.410295 2.151877 2.155538 17 C 5.411620 4.694284 4.672774 2.746008 2.712256 18 N 6.131327 4.883026 5.811662 2.552546 4.055852 19 O 7.834717 6.942034 6.975193 4.750567 4.804225 20 O 6.128506 4.944671 5.973748 3.107677 4.572252 21 O 6.145302 5.953321 4.996709 4.528625 3.175337 22 P 6.395455 5.612039 5.641953 3.639272 3.689897 6 7 8 9 10 6 H 0.000000 7 H 2.508833 0.000000 8 H 2.412435 1.646818 0.000000 9 H 3.953896 3.754205 3.178697 0.000000 10 H 3.604063 5.514678 4.730972 3.865770 0.000000 11 C 4.776796 4.967087 6.046618 5.555513 6.126912 12 C 4.538680 4.159869 5.259521 4.589653 6.017414 13 C 3.981581 4.815307 5.722966 5.595862 5.350571 14 C 3.396297 2.927672 3.884388 3.432449 5.103777 15 C 2.601892 3.797001 4.489593 4.695511 4.301466 16 C 2.134889 2.659056 3.352785 3.497738 4.139917 17 C 1.102596 2.051480 2.049211 2.971966 3.546977 18 N 2.168454 1.018700 1.018607 2.862951 4.663941 19 O 3.015392 4.031570 2.671890 2.797409 2.661983 20 O 3.668701 4.052245 3.514648 0.974054 3.028361 21 O 2.901507 4.750972 4.189373 3.384046 0.972827 22 P 2.383618 3.551109 2.745280 2.141041 2.151466 11 12 13 14 15 11 C 0.000000 12 C 1.395948 0.000000 13 C 1.395937 2.412793 0.000000 14 C 2.421019 1.394916 2.789699 0.000000 15 C 2.417338 2.783906 1.394323 2.412698 0.000000 16 C 2.809512 2.426661 2.429521 1.401191 1.400979 17 C 4.324971 3.825039 3.811450 2.545191 2.522219 18 N 5.076731 4.248322 4.861339 2.880230 3.722625 19 O 6.775914 6.205284 6.226895 4.907026 4.935812 20 O 5.179776 4.413193 5.077325 3.336173 4.178064 21 O 5.194112 5.067228 4.449876 4.155920 3.379417 22 P 5.353911 4.835646 4.855672 3.620242 3.648767 16 17 18 19 20 16 C 0.000000 17 C 1.515607 0.000000 18 N 2.477424 1.472027 0.000000 19 O 4.111284 2.792432 3.072296 0.000000 20 O 3.176541 2.768065 3.144356 2.631594 0.000000 21 O 3.178658 2.733407 3.956405 2.628858 2.524005 22 P 2.830483 1.847597 2.612891 1.487624 1.625325 21 22 21 O 0.000000 22 P 1.620889 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.537270 0.429398 0.722418 2 1 0 -3.293014 -1.575761 1.507462 3 1 0 -3.434344 2.031992 -0.830499 4 1 0 -0.966505 -1.971807 0.749511 5 1 0 -1.113961 1.629316 -1.584878 6 1 0 0.673833 0.113827 -1.896159 7 1 0 0.223056 -2.336173 -1.598589 8 1 0 1.814255 -1.955796 -1.410417 9 1 0 1.677732 -1.234905 1.682445 10 1 0 2.230391 2.381371 0.432927 11 6 0 -3.516184 0.256671 0.393193 12 6 0 -2.817603 -0.869443 0.831968 13 6 0 -2.897652 1.155481 -0.477553 14 6 0 -1.507109 -1.094131 0.410172 15 6 0 -1.590264 0.926940 -0.904919 16 6 0 -0.880270 -0.198258 -0.466081 17 6 0 0.542151 -0.419592 -0.940208 18 7 0 0.888096 -1.849140 -1.000032 19 8 0 3.221385 0.017574 -0.285785 20 8 0 1.476914 -0.282005 1.661614 21 8 0 1.427912 1.846348 0.305768 22 15 0 1.833404 0.282079 0.179587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6462085 0.5386659 0.5003981 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.0903361675 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598315362 A.U. after 16 cycles Convg = 0.5894D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001952746 RMS 0.000409333 Step number 20 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.28D-01 RLast= 2.95D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00093 0.00292 0.00729 0.00786 0.01334 Eigenvalues --- 0.01474 0.01893 0.01920 0.01960 0.01971 Eigenvalues --- 0.02002 0.02016 0.02018 0.02023 0.04336 Eigenvalues --- 0.05603 0.05904 0.06936 0.09412 0.10313 Eigenvalues --- 0.11883 0.14821 0.15933 0.15967 0.16000 Eigenvalues --- 0.16001 0.16003 0.16014 0.16120 0.16367 Eigenvalues --- 0.17047 0.18083 0.20875 0.21998 0.22011 Eigenvalues --- 0.23449 0.24965 0.25839 0.28041 0.33158 Eigenvalues --- 0.34489 0.36372 0.40041 0.40131 0.43079 Eigenvalues --- 0.43653 0.43891 0.43935 0.43950 0.43951 Eigenvalues --- 0.43960 0.44017 0.44354 0.44452 0.44787 Eigenvalues --- 0.50360 0.74013 0.77016 0.98383 1.00041 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.43158 0.69183 -0.10679 -0.01662 Cosine: 0.983 > 0.500 Length: 1.027 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.04620993 RMS(Int)= 0.00128523 Iteration 2 RMS(Cart)= 0.00157924 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05350 0.00004 0.00005 -0.00007 -0.00002 2.05348 R2 2.05380 0.00005 0.00006 -0.00004 0.00002 2.05382 R3 2.05353 0.00003 0.00004 -0.00005 -0.00001 2.05353 R4 2.05078 -0.00013 -0.00035 0.00006 -0.00029 2.05049 R5 2.05498 -0.00007 0.00009 -0.00019 -0.00010 2.05487 R6 2.08361 0.00044 0.00007 0.00019 0.00026 2.08387 R7 1.92506 0.00011 0.00012 0.00025 0.00038 1.92544 R8 1.92489 0.00016 0.00031 0.00020 0.00050 1.92539 R9 1.84070 -0.00038 -0.00137 0.00082 -0.00056 1.84014 R10 1.83838 -0.00045 -0.00043 -0.00004 -0.00047 1.83790 R11 2.63796 -0.00021 0.00015 -0.00048 -0.00033 2.63763 R12 2.63794 0.00010 -0.00023 0.00029 0.00007 2.63801 R13 2.63601 0.00012 -0.00023 0.00030 0.00007 2.63608 R14 2.63489 -0.00003 0.00035 -0.00034 0.00001 2.63490 R15 2.64787 -0.00017 0.00044 -0.00015 0.00029 2.64815 R16 2.64747 -0.00004 -0.00053 0.00030 -0.00022 2.64724 R17 2.86408 0.00009 -0.00056 0.00016 -0.00041 2.86368 R18 2.78173 0.00018 0.00301 0.00076 0.00377 2.78549 R19 3.49145 -0.00092 -0.00362 -0.00126 -0.00488 3.48657 R20 2.81120 -0.00003 -0.00047 -0.00002 -0.00050 2.81070 R21 3.07142 -0.00001 -0.00011 -0.00141 -0.00152 3.06990 R22 3.06304 -0.00173 -0.00495 -0.00172 -0.00667 3.05637 A1 2.09813 0.00002 -0.00008 0.00008 0.00000 2.09813 A2 2.09785 0.00003 0.00002 0.00010 0.00012 2.09797 A3 2.08718 -0.00005 0.00006 -0.00017 -0.00011 2.08708 A4 2.09523 0.00002 -0.00000 0.00014 0.00014 2.09537 A5 2.08772 0.00001 0.00014 -0.00004 0.00010 2.08783 A6 2.10023 -0.00003 -0.00014 -0.00009 -0.00024 2.09999 A7 2.09799 -0.00006 -0.00009 -0.00015 -0.00024 2.09774 A8 2.08949 -0.00001 0.00010 -0.00005 0.00005 2.08953 A9 2.09569 0.00006 -0.00000 0.00021 0.00020 2.09589 A10 2.09870 0.00007 -0.00015 -0.00088 -0.00104 2.09766 A11 2.08263 -0.00015 0.00003 0.00047 0.00050 2.08313 A12 2.10180 0.00008 0.00014 0.00043 0.00057 2.10237 A13 2.09033 0.00006 -0.00008 0.00010 0.00002 2.09035 A14 2.08592 -0.00001 0.00003 -0.00023 -0.00020 2.08572 A15 2.10694 -0.00005 0.00005 0.00013 0.00017 2.10711 A16 2.07451 -0.00002 -0.00010 -0.00049 -0.00060 2.07391 A17 2.12013 -0.00031 -0.00121 0.00085 -0.00036 2.11977 A18 2.08854 0.00033 0.00131 -0.00035 0.00096 2.08950 A19 1.88879 -0.00005 0.00037 0.00041 0.00078 1.88957 A20 1.98944 -0.00018 -0.00284 -0.00004 -0.00287 1.98657 A21 1.83203 0.00027 0.00235 0.00203 0.00438 1.83641 A22 1.95530 0.00005 -0.00170 -0.00003 -0.00173 1.95357 A23 1.99418 -0.00021 0.00292 -0.00011 0.00281 1.99699 A24 1.80205 0.00012 -0.00087 -0.00223 -0.00311 1.79895 A25 1.88262 -0.00021 -0.00220 -0.00065 -0.00284 1.87978 A26 1.91214 0.00033 -0.00112 0.00095 -0.00017 1.91197 A27 1.90895 -0.00008 -0.00132 -0.00067 -0.00199 1.90696 A28 1.88999 0.00195 0.01394 -0.00188 0.01206 1.90206 A29 1.91195 -0.00001 0.00260 0.00135 0.00395 1.91589 A30 1.97680 -0.00118 -0.00855 -0.00190 -0.01044 1.96637 A31 1.84165 0.00147 0.00936 -0.00512 0.00422 1.84587 A32 1.81198 0.00041 0.00437 0.00244 0.00677 1.81875 A33 2.01328 0.00022 0.00320 0.00269 0.00587 2.01915 A34 2.01458 0.00062 0.00779 -0.00120 0.00660 2.02117 A35 1.78143 -0.00144 -0.01610 0.00318 -0.01291 1.76852 D1 -0.00327 0.00002 0.00038 0.00029 0.00067 -0.00260 D2 3.14079 0.00002 0.00059 0.00016 0.00075 3.14153 D3 -3.13822 -0.00007 -0.00152 -0.00083 -0.00235 -3.14057 D4 0.00583 -0.00007 -0.00131 -0.00096 -0.00227 0.00356 D5 -0.00027 -0.00001 -0.00045 0.00013 -0.00032 -0.00059 D6 -3.13462 -0.00004 -0.00092 -0.00084 -0.00176 -3.13638 D7 3.13468 0.00009 0.00145 0.00125 0.00270 3.13738 D8 0.00034 0.00005 0.00097 0.00028 0.00126 0.00159 D9 0.00606 -0.00005 -0.00166 0.00038 -0.00128 0.00478 D10 3.13570 0.00006 0.00111 0.00166 0.00278 3.13847 D11 -3.13798 -0.00005 -0.00187 0.00051 -0.00136 -3.13934 D12 -0.00835 0.00006 0.00090 0.00179 0.00270 -0.00565 D13 0.00503 -0.00001 -0.00133 0.00055 -0.00077 0.00425 D14 -3.13843 -0.00005 -0.00071 -0.00140 -0.00211 -3.14054 D15 3.13941 0.00002 -0.00085 0.00152 0.00066 3.14007 D16 -0.00405 -0.00002 -0.00024 -0.00043 -0.00067 -0.00472 D17 3.13434 0.00008 0.00259 -0.00065 0.00195 3.13628 D18 -0.01115 0.00010 0.00325 -0.00068 0.00257 -0.00858 D19 0.00459 -0.00002 -0.00016 -0.00191 -0.00207 0.00252 D20 -3.14090 -0.00001 0.00050 -0.00195 -0.00145 3.14084 D21 3.14131 -0.00004 0.00044 -0.00071 -0.00027 3.14105 D22 0.00355 -0.00005 -0.00020 -0.00068 -0.00088 0.00267 D23 0.00159 0.00000 -0.00017 0.00124 0.00106 0.00265 D24 -3.13618 -0.00001 -0.00082 0.00127 0.00045 -3.13573 D25 2.72763 -0.00017 0.03244 -0.01652 0.01591 2.74355 D26 0.51972 0.00006 0.03702 -0.01676 0.02026 0.53998 D27 -1.52182 0.00001 0.03737 -0.01378 0.02359 -1.49823 D28 -0.41789 -0.00016 0.03310 -0.01656 0.01654 -0.40135 D29 -2.62580 0.00007 0.03768 -0.01680 0.02088 -2.60492 D30 1.61584 0.00002 0.03803 -0.01382 0.02421 1.64005 D31 -1.16956 0.00012 -0.02901 -0.00399 -0.03299 -1.20255 D32 0.89059 0.00002 -0.03310 -0.00461 -0.03771 0.85288 D33 0.98266 -0.00004 -0.03205 -0.00349 -0.03554 0.94712 D34 3.04280 -0.00014 -0.03614 -0.00411 -0.04025 3.00255 D35 3.13656 -0.00019 -0.03001 -0.00507 -0.03507 3.10148 D36 -1.08649 -0.00030 -0.03410 -0.00569 -0.03978 -1.12627 D37 -1.10498 0.00030 0.03611 0.02566 0.06178 -1.04320 D38 2.96006 -0.00028 0.03084 0.02733 0.05817 3.01822 D39 1.09319 0.00064 0.04363 0.02472 0.06836 1.16155 D40 3.11192 0.00030 0.03248 0.02389 0.05637 -3.11489 D41 0.89377 -0.00028 0.02721 0.02555 0.05276 0.94653 D42 -0.97309 0.00064 0.04000 0.02294 0.06294 -0.91015 D43 0.98395 0.00028 0.03354 0.02550 0.05904 1.04299 D44 -1.23420 -0.00031 0.02828 0.02716 0.05543 -1.17877 D45 -3.10107 0.00062 0.04106 0.02455 0.06562 -3.03545 D46 1.23851 -0.00029 -0.05559 -0.06717 -0.12283 1.11568 D47 -0.95734 -0.00006 -0.05406 -0.06252 -0.11658 -1.07392 D48 3.12751 0.00010 -0.05393 -0.06500 -0.11887 3.00864 D49 -2.60115 0.00067 -0.00419 -0.01288 -0.01706 -2.61821 D50 -0.42716 -0.00013 -0.00688 -0.01423 -0.02112 -0.44828 D51 1.77033 -0.00055 -0.01013 -0.00920 -0.01932 1.75101 Item Value Threshold Converged? Maximum Force 0.001953 0.002500 YES RMS Force 0.000409 0.001667 YES Maximum Displacement 0.180779 0.010000 NO RMS Displacement 0.045776 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486949 0.000000 3 H 2.489150 4.301207 0.000000 4 H 4.302270 2.477791 4.960858 0.000000 5 H 4.299218 4.958193 2.472976 4.294000 0.000000 6 H 5.842175 5.496852 4.656317 3.751516 2.360125 7 H 5.949295 4.734400 5.724171 2.651536 4.168134 8 H 7.107629 5.901326 6.603967 3.537845 4.616768 9 H 6.492417 4.934905 6.573916 2.801364 5.167918 10 H 6.988556 6.787713 5.809227 5.333092 4.021663 11 C 1.086656 2.156137 2.157631 3.404194 3.401215 12 C 2.157671 1.086836 3.400088 2.155330 3.871368 13 C 2.157752 3.399362 1.086679 3.874207 2.152239 14 C 3.405728 2.150794 3.875798 1.085071 3.398435 15 C 3.403207 3.870802 2.151148 3.395183 1.087393 16 C 3.896588 3.408395 3.410288 2.152191 2.155265 17 C 5.411837 4.694117 4.673200 2.746029 2.712938 18 N 6.130176 4.886987 5.806876 2.562646 4.050283 19 O 7.831958 6.949525 6.960264 4.761513 4.781840 20 O 6.190322 4.958115 6.059350 3.074518 4.646858 21 O 6.094523 5.866244 5.003368 4.446826 3.230910 22 P 6.397766 5.597494 5.659279 3.615238 3.714165 6 7 8 9 10 6 H 0.000000 7 H 2.520178 0.000000 8 H 2.398650 1.645489 0.000000 9 H 3.909841 3.639583 3.120433 0.000000 10 H 3.647999 5.527300 4.777093 3.872444 0.000000 11 C 4.778220 4.942405 6.042465 5.538652 6.072335 12 C 4.541580 4.139304 5.262604 4.548502 5.943191 13 C 3.981095 4.791030 5.712972 5.592140 5.329768 14 C 3.399000 2.911501 3.890532 3.372695 5.039375 15 C 2.600317 3.776966 4.478862 4.687196 4.302433 16 C 2.135386 2.643909 3.350397 3.459814 4.114484 17 C 1.102734 2.053273 2.049791 2.920363 3.553652 18 N 2.168359 1.018901 1.018874 2.767317 4.672664 19 O 2.979373 4.049606 2.708883 2.855692 2.673895 20 O 3.675993 4.009169 3.491970 0.973759 3.004985 21 O 2.944637 4.749183 4.218239 3.370515 0.972576 22 P 2.385009 3.547286 2.762193 2.148545 2.150817 11 12 13 14 15 11 C 0.000000 12 C 1.395775 0.000000 13 C 1.395973 2.412600 0.000000 14 C 2.420736 1.394954 2.789141 0.000000 15 C 2.417517 2.783979 1.394329 2.412301 0.000000 16 C 2.809934 2.427223 2.429543 1.401343 1.400860 17 C 4.325192 3.825076 3.811711 2.544876 2.522631 18 N 5.075581 4.250594 4.857670 2.884238 3.718727 19 O 6.772819 6.208549 6.215936 4.910885 4.921488 20 O 5.239080 4.443025 5.152293 3.347309 4.245957 21 O 5.146947 4.995922 4.438221 4.088840 3.387990 22 P 5.356423 4.827199 4.867862 3.607837 3.663575 16 17 18 19 20 16 C 0.000000 17 C 1.515393 0.000000 18 N 2.477441 1.474019 0.000000 19 O 4.104112 2.780503 3.087279 0.000000 20 O 3.210989 2.769722 3.106961 2.635544 0.000000 21 O 3.151986 2.735805 3.953396 2.631048 2.507424 22 P 2.830586 1.845015 2.609028 1.487360 1.624521 21 22 21 O 0.000000 22 P 1.617359 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.537973 -0.416925 0.726287 2 1 0 3.268509 1.559099 1.544031 3 1 0 3.458618 -2.002120 -0.860540 4 1 0 0.942247 1.944658 0.782914 5 1 0 1.137420 -1.609990 -1.618091 6 1 0 -0.672050 -0.121253 -1.900355 7 1 0 -0.209123 2.334397 -1.573586 8 1 0 -1.803037 1.945224 -1.448624 9 1 0 -1.659627 1.307422 1.602563 10 1 0 -2.165995 -2.382295 0.541717 11 6 0 3.517037 -0.248106 0.394608 12 6 0 2.804292 0.861391 0.851991 13 6 0 2.911536 -1.137243 -0.495081 14 6 0 1.493617 1.080295 0.427600 15 6 0 1.603556 -0.914844 -0.923892 16 6 0 0.879327 0.193935 -0.467261 17 6 0 -0.543466 0.409402 -0.942287 18 7 0 -0.893049 1.840098 -1.002558 19 8 0 -3.213308 -0.087589 -0.345512 20 8 0 -1.536957 0.342237 1.642248 21 8 0 -1.381974 -1.826317 0.393038 22 15 0 -1.834738 -0.288969 0.175288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6484670 0.5374488 0.5016101 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.4043152568 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598471736 A.U. after 16 cycles Convg = 0.5768D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001135176 RMS 0.000198283 Step number 21 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.97D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00067 0.00289 0.00703 0.00782 0.01184 Eigenvalues --- 0.01476 0.01892 0.01921 0.01961 0.01972 Eigenvalues --- 0.02002 0.02016 0.02020 0.02024 0.04363 Eigenvalues --- 0.05626 0.05872 0.06956 0.09441 0.10459 Eigenvalues --- 0.11940 0.14848 0.15940 0.15975 0.16000 Eigenvalues --- 0.16001 0.16004 0.16016 0.16121 0.16381 Eigenvalues --- 0.17006 0.18063 0.20931 0.21998 0.22012 Eigenvalues --- 0.23463 0.25022 0.27369 0.29055 0.33181 Eigenvalues --- 0.34540 0.36664 0.40043 0.40131 0.43101 Eigenvalues --- 0.43658 0.43890 0.43935 0.43950 0.43951 Eigenvalues --- 0.43961 0.44013 0.44357 0.44452 0.44760 Eigenvalues --- 0.50623 0.74009 0.76987 0.98749 1.00091 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.398 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.01079 -0.42830 -0.73910 -0.00109 0.15771 Cosine: 0.931 > 0.500 Length: 1.555 GDIIS step was calculated using 5 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.02526866 RMS(Int)= 0.00046360 Iteration 2 RMS(Cart)= 0.00051975 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05348 0.00003 -0.00001 -0.00002 -0.00003 2.05346 R2 2.05382 0.00003 0.00002 -0.00002 -0.00001 2.05381 R3 2.05353 0.00003 0.00001 -0.00002 -0.00001 2.05352 R4 2.05049 0.00000 0.00009 0.00003 0.00012 2.05061 R5 2.05487 -0.00000 -0.00016 0.00001 -0.00015 2.05472 R6 2.08387 0.00001 0.00036 -0.00049 -0.00013 2.08374 R7 1.92544 0.00001 0.00025 -0.00013 0.00011 1.92556 R8 1.92539 0.00004 0.00022 0.00011 0.00032 1.92572 R9 1.84014 0.00019 0.00076 0.00064 0.00140 1.84154 R10 1.83790 -0.00027 0.00008 -0.00012 -0.00004 1.83787 R11 2.63763 -0.00011 -0.00047 -0.00017 -0.00064 2.63699 R12 2.63801 0.00006 0.00032 0.00016 0.00048 2.63849 R13 2.63608 0.00007 0.00032 0.00026 0.00058 2.63666 R14 2.63490 -0.00007 -0.00036 -0.00024 -0.00060 2.63430 R15 2.64815 -0.00006 -0.00015 -0.00021 -0.00035 2.64780 R16 2.64724 0.00003 0.00031 0.00013 0.00044 2.64768 R17 2.86368 0.00019 0.00050 0.00042 0.00091 2.86459 R18 2.78549 0.00005 0.00010 0.00036 0.00046 2.78595 R19 3.48657 -0.00024 -0.00303 0.00098 -0.00204 3.48453 R20 2.81070 0.00004 0.00034 -0.00006 0.00028 2.81098 R21 3.06990 -0.00031 -0.00111 -0.00024 -0.00135 3.06855 R22 3.05637 0.00059 -0.00094 0.00022 -0.00073 3.05564 A1 2.09813 0.00002 0.00007 0.00016 0.00023 2.09836 A2 2.09797 0.00000 0.00000 -0.00003 -0.00003 2.09794 A3 2.08708 -0.00002 -0.00007 -0.00013 -0.00020 2.08688 A4 2.09537 0.00003 0.00011 0.00023 0.00034 2.09571 A5 2.08783 -0.00001 -0.00007 -0.00018 -0.00025 2.08757 A6 2.09999 -0.00002 -0.00004 -0.00005 -0.00009 2.09990 A7 2.09774 -0.00003 -0.00014 -0.00011 -0.00025 2.09749 A8 2.08953 -0.00002 -0.00000 -0.00008 -0.00009 2.08945 A9 2.09589 0.00005 0.00015 0.00019 0.00034 2.09623 A10 2.09766 -0.00004 -0.00033 -0.00061 -0.00094 2.09672 A11 2.08313 0.00001 0.00017 0.00050 0.00067 2.08379 A12 2.10237 0.00003 0.00017 0.00010 0.00028 2.10265 A13 2.09035 0.00001 0.00025 -0.00011 0.00014 2.09050 A14 2.08572 0.00001 -0.00025 0.00017 -0.00008 2.08563 A15 2.10711 -0.00002 -0.00000 -0.00005 -0.00006 2.10705 A16 2.07391 -0.00002 -0.00020 -0.00006 -0.00027 2.07364 A17 2.11977 -0.00004 0.00020 0.00019 0.00039 2.12016 A18 2.08950 0.00006 0.00001 -0.00014 -0.00013 2.08937 A19 1.88957 -0.00003 0.00030 0.00072 0.00102 1.89059 A20 1.98657 -0.00000 -0.00025 -0.00135 -0.00161 1.98496 A21 1.83641 0.00004 0.00068 0.00257 0.00324 1.83966 A22 1.95357 0.00005 -0.00037 0.00081 0.00044 1.95401 A23 1.99699 0.00007 -0.00141 0.00026 -0.00114 1.99585 A24 1.79895 -0.00013 0.00106 -0.00307 -0.00202 1.79693 A25 1.87978 -0.00008 -0.00085 -0.00098 -0.00183 1.87795 A26 1.91197 0.00013 0.00035 0.00077 0.00112 1.91309 A27 1.90696 0.00007 -0.00048 0.00003 -0.00046 1.90650 A28 1.90206 0.00001 -0.00524 -0.00167 -0.00690 1.89515 A29 1.91589 0.00018 -0.00054 0.00072 0.00018 1.91607 A30 1.96637 0.00038 0.00118 0.00058 0.00174 1.96811 A31 1.84587 -0.00114 -0.00378 -0.00699 -0.01077 1.83510 A32 1.81875 0.00042 -0.00078 0.00530 0.00456 1.82331 A33 2.01915 0.00035 -0.00089 0.00336 0.00250 2.02164 A34 2.02117 -0.00060 -0.00180 -0.00209 -0.00390 2.01727 A35 1.76852 0.00054 0.00619 -0.00047 0.00571 1.77423 D1 -0.00260 0.00001 0.00004 -0.00007 -0.00003 -0.00263 D2 3.14153 0.00000 0.00007 -0.00012 -0.00004 3.14149 D3 -3.14057 -0.00001 -0.00094 0.00022 -0.00072 -3.14129 D4 0.00356 -0.00001 -0.00091 0.00017 -0.00073 0.00283 D5 -0.00059 -0.00000 0.00015 -0.00043 -0.00028 -0.00087 D6 -3.13638 -0.00000 -0.00084 0.00042 -0.00042 -3.13680 D7 3.13738 0.00001 0.00113 -0.00072 0.00040 3.13779 D8 0.00159 0.00001 0.00014 0.00013 0.00027 0.00187 D9 0.00478 -0.00001 0.00020 -0.00125 -0.00104 0.00374 D10 3.13847 -0.00001 0.00182 -0.00206 -0.00024 3.13824 D11 -3.13934 -0.00001 0.00017 -0.00120 -0.00103 -3.14037 D12 -0.00565 -0.00000 0.00178 -0.00201 -0.00022 -0.00587 D13 0.00425 0.00000 0.00076 0.00008 0.00084 0.00509 D14 -3.14054 0.00001 -0.00123 0.00225 0.00102 -3.13952 D15 3.14007 -0.00000 0.00173 -0.00077 0.00097 3.14104 D16 -0.00472 0.00001 -0.00025 0.00140 0.00115 -0.00357 D17 3.13628 0.00003 -0.00027 0.00267 0.00241 3.13869 D18 -0.00858 0.00001 0.00009 -0.00033 -0.00024 -0.00883 D19 0.00252 0.00002 -0.00186 0.00348 0.00161 0.00414 D20 3.14084 0.00000 -0.00151 0.00047 -0.00104 3.13980 D21 3.14105 -0.00002 -0.00088 -0.00102 -0.00190 3.13915 D22 0.00267 0.00000 -0.00123 0.00193 0.00070 0.00337 D23 0.00265 -0.00002 0.00110 -0.00318 -0.00208 0.00057 D24 -3.13573 -0.00000 0.00075 -0.00023 0.00052 -3.13520 D25 2.74355 -0.00008 -0.01234 -0.00843 -0.02077 2.72278 D26 0.53998 -0.00009 -0.01198 -0.00779 -0.01976 0.52021 D27 -1.49823 -0.00001 -0.01212 -0.00457 -0.01670 -1.51493 D28 -0.40135 -0.00010 -0.01198 -0.01146 -0.02344 -0.42479 D29 -2.60492 -0.00011 -0.01162 -0.01082 -0.02244 -2.62736 D30 1.64005 -0.00003 -0.01177 -0.00760 -0.01937 1.62068 D31 -1.20255 -0.00003 -0.00109 -0.00826 -0.00936 -1.21191 D32 0.85288 -0.00000 -0.00220 -0.00898 -0.01118 0.84170 D33 0.94712 -0.00002 -0.00118 -0.00771 -0.00889 0.93823 D34 3.00255 -0.00000 -0.00229 -0.00842 -0.01071 2.99184 D35 3.10148 0.00001 -0.00239 -0.00891 -0.01130 3.09018 D36 -1.12627 0.00003 -0.00350 -0.00962 -0.01312 -1.13940 D37 -1.04320 0.00022 0.02133 0.01842 0.03973 -1.00347 D38 3.01822 0.00035 0.02439 0.01892 0.04332 3.06154 D39 1.16155 -0.00000 0.01926 0.01991 0.03916 1.20071 D40 -3.11489 0.00019 0.02127 0.01569 0.03694 -3.07795 D41 0.94653 0.00032 0.02433 0.01618 0.04053 0.98705 D42 -0.91015 -0.00004 0.01920 0.01717 0.03637 -0.87378 D43 1.04299 0.00018 0.02177 0.01663 0.03840 1.08139 D44 -1.17877 0.00031 0.02484 0.01713 0.04198 -1.13679 D45 -3.03545 -0.00005 0.01971 0.01812 0.03783 -2.99762 D46 1.11568 -0.00009 -0.02189 -0.05646 -0.07828 1.03740 D47 -1.07392 0.00007 -0.01975 -0.05400 -0.07377 -1.14769 D48 3.00864 0.00021 -0.02151 -0.05303 -0.07460 2.93403 D49 -2.61821 -0.00026 -0.00436 0.00156 -0.00279 -2.62100 D50 -0.44828 0.00016 -0.00460 0.00499 0.00040 -0.44788 D51 1.75101 0.00065 -0.00216 0.00763 0.00545 1.75646 Item Value Threshold Converged? Maximum Force 0.001135 0.002500 YES RMS Force 0.000198 0.001667 YES Maximum Displacement 0.133606 0.010000 NO RMS Displacement 0.025111 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487140 0.000000 3 H 2.489135 4.301144 0.000000 4 H 4.301887 2.477003 4.960511 0.000000 5 H 4.299200 4.958201 2.472670 4.294300 0.000000 6 H 5.844101 5.494798 4.662137 3.747897 2.370276 7 H 5.947437 4.714747 5.737319 2.619530 4.188414 8 H 7.108538 5.898376 6.607796 3.533195 4.622380 9 H 6.473669 4.920141 6.543789 2.767566 5.125122 10 H 6.948954 6.763804 5.764193 5.327823 3.989040 11 C 1.086643 2.156036 2.157706 3.403767 3.401356 12 C 2.157493 1.086831 3.399768 2.155090 3.871382 13 C 2.157952 3.399362 1.086676 3.873861 2.151975 14 C 3.405782 2.150909 3.875381 1.085136 3.398195 15 C 3.403253 3.870888 2.150806 3.395441 1.087313 16 C 3.896840 3.408488 3.410193 2.152488 2.155355 17 C 5.412566 4.694789 4.673388 2.747301 2.713188 18 N 6.132241 4.882806 5.813412 2.553508 4.058949 19 O 7.828649 6.971323 6.932403 4.796888 4.744349 20 O 6.214880 4.982188 6.074799 3.085772 4.648349 21 O 6.059933 5.840841 4.968557 4.436337 3.207753 22 P 6.394928 5.606314 5.644852 3.631580 3.694255 6 7 8 9 10 6 H 0.000000 7 H 2.523355 0.000000 8 H 2.393706 1.644578 0.000000 9 H 3.855617 3.535720 3.038598 0.000000 10 H 3.672270 5.531782 4.796375 3.886833 0.000000 11 C 4.780163 4.940549 6.043289 5.514873 6.036520 12 C 4.540929 4.126282 5.261294 4.525917 5.917484 13 C 3.985466 4.799189 5.715589 5.560833 5.290283 14 C 3.396866 2.893495 3.887941 3.338324 5.023811 15 C 2.606421 3.788718 4.482404 4.647374 4.271054 16 C 2.136517 2.642211 3.350602 3.414515 4.098772 17 C 1.102666 2.054305 2.049814 2.861266 3.557133 18 N 2.167415 1.018962 1.019044 2.671267 4.675220 19 O 2.966739 4.069471 2.737947 2.880912 2.669103 20 O 3.669827 3.964355 3.450658 0.974502 3.012633 21 O 2.972070 4.748949 4.231605 3.366935 0.972557 22 P 2.386662 3.545020 2.766310 2.143601 2.150576 11 12 13 14 15 11 C 0.000000 12 C 1.395434 0.000000 13 C 1.396227 2.412384 0.000000 14 C 2.420644 1.395260 2.788726 0.000000 15 C 2.417699 2.784072 1.394012 2.412150 0.000000 16 C 2.810200 2.427519 2.429430 1.401156 1.401092 17 C 4.325936 3.825990 3.811950 2.545418 2.523155 18 N 5.077510 4.248841 4.862526 2.880062 3.724772 19 O 6.769980 6.221702 6.197486 4.928914 4.900216 20 O 5.260954 4.464979 5.168044 3.361976 4.253971 21 O 5.114757 4.969784 4.405253 4.070720 3.361793 22 P 5.353749 4.832284 4.857406 3.615660 3.651257 16 17 18 19 20 16 C 0.000000 17 C 1.515877 0.000000 18 N 2.478410 1.474261 0.000000 19 O 4.103533 2.781264 3.107337 0.000000 20 O 3.216950 2.757035 3.062712 2.637112 0.000000 21 O 3.136362 2.739436 3.951764 2.627625 2.512427 22 P 2.829008 1.843933 2.606249 1.487508 1.623807 21 22 21 O 0.000000 22 P 1.616974 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.536757 -0.424067 0.718944 2 1 0 3.280374 1.566265 1.522653 3 1 0 3.443051 -2.018378 -0.848784 4 1 0 0.954141 1.956863 0.766598 5 1 0 1.121217 -1.621852 -1.601080 6 1 0 -0.675976 -0.106423 -1.904039 7 1 0 -0.212804 2.348053 -1.545792 8 1 0 -1.805524 1.952297 -1.439687 9 1 0 -1.635064 1.351498 1.534041 10 1 0 -2.128470 -2.384736 0.582950 11 6 0 3.515653 -0.252626 0.389174 12 6 0 2.810504 0.864547 0.838536 13 6 0 2.901878 -1.147080 -0.489849 14 6 0 1.499360 1.086534 0.416191 15 6 0 1.593831 -0.922100 -0.916074 16 6 0 0.877401 0.195743 -0.468623 17 6 0 -0.546647 0.413593 -0.940333 18 7 0 -0.899363 1.844304 -0.986188 19 8 0 -3.211328 -0.136321 -0.363704 20 8 0 -1.558491 0.384197 1.624146 21 8 0 -1.353871 -1.816851 0.430075 22 15 0 -1.833635 -0.293968 0.174616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6501823 0.5391723 0.5014226 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.8373180538 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598546945 A.U. after 11 cycles Convg = 0.6685D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001089743 RMS 0.000202843 Step number 22 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.37D+00 RLast= 1.86D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00017 0.00293 0.00653 0.00789 0.01010 Eigenvalues --- 0.01502 0.01896 0.01924 0.01961 0.01974 Eigenvalues --- 0.02002 0.02015 0.02020 0.02025 0.04365 Eigenvalues --- 0.05641 0.05836 0.07064 0.09462 0.10448 Eigenvalues --- 0.11973 0.14739 0.15870 0.15968 0.16001 Eigenvalues --- 0.16001 0.16005 0.16015 0.16116 0.16385 Eigenvalues --- 0.16693 0.18508 0.20914 0.21908 0.22012 Eigenvalues --- 0.22666 0.23490 0.25233 0.29621 0.33207 Eigenvalues --- 0.34651 0.39439 0.40098 0.40127 0.43264 Eigenvalues --- 0.43656 0.43918 0.43938 0.43951 0.43961 Eigenvalues --- 0.43963 0.44020 0.44356 0.44490 0.45049 Eigenvalues --- 0.50124 0.74017 0.76743 0.97815 1.00417 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.301 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.71653 -0.46517 -0.04840 -0.38313 0.18017 Cosine: 0.974 > 0.500 Length: 1.201 GDIIS step was calculated using 5 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.05175808 RMS(Int)= 0.00231421 Iteration 2 RMS(Cart)= 0.00248977 RMS(Int)= 0.00002738 Iteration 3 RMS(Cart)= 0.00001367 RMS(Int)= 0.00002437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002437 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05346 0.00002 -0.00005 0.00002 -0.00003 2.05342 R2 2.05381 0.00003 -0.00003 0.00003 -0.00000 2.05381 R3 2.05352 0.00003 -0.00003 0.00005 0.00002 2.05354 R4 2.05061 -0.00002 0.00009 0.00003 0.00012 2.05073 R5 2.05472 0.00004 -0.00019 -0.00005 -0.00024 2.05449 R6 2.08374 -0.00012 0.00004 -0.00058 -0.00054 2.08320 R7 1.92556 0.00000 0.00015 0.00011 0.00026 1.92582 R8 1.92572 -0.00001 0.00025 0.00038 0.00064 1.92635 R9 1.84154 0.00014 0.00116 0.00183 0.00299 1.84453 R10 1.83787 -0.00026 -0.00015 0.00001 -0.00014 1.83773 R11 2.63699 -0.00001 -0.00060 -0.00062 -0.00123 2.63576 R12 2.63849 -0.00001 0.00044 0.00044 0.00088 2.63937 R13 2.63666 -0.00001 0.00051 0.00059 0.00110 2.63775 R14 2.63430 0.00000 -0.00053 -0.00059 -0.00112 2.63318 R15 2.64780 -0.00000 -0.00033 -0.00030 -0.00063 2.64717 R16 2.64768 -0.00003 0.00041 0.00033 0.00074 2.64842 R17 2.86459 0.00004 0.00074 0.00093 0.00168 2.86627 R18 2.78595 0.00034 0.00015 0.00172 0.00187 2.78782 R19 3.48453 0.00034 -0.00118 -0.00209 -0.00327 3.48126 R20 2.81098 -0.00014 0.00022 0.00031 0.00052 2.81150 R21 3.06855 -0.00025 -0.00146 -0.00103 -0.00249 3.06606 R22 3.05564 0.00073 -0.00048 -0.00059 -0.00108 3.05456 A1 2.09836 0.00001 0.00020 0.00023 0.00043 2.09880 A2 2.09794 -0.00001 0.00001 -0.00015 -0.00014 2.09780 A3 2.08688 0.00000 -0.00021 -0.00007 -0.00029 2.08659 A4 2.09571 0.00001 0.00029 0.00039 0.00068 2.09639 A5 2.08757 -0.00000 -0.00020 -0.00029 -0.00049 2.08708 A6 2.09990 -0.00001 -0.00010 -0.00010 -0.00019 2.09971 A7 2.09749 -0.00000 -0.00023 -0.00024 -0.00047 2.09702 A8 2.08945 -0.00001 -0.00010 -0.00004 -0.00014 2.08931 A9 2.09623 0.00001 0.00033 0.00028 0.00061 2.09684 A10 2.09672 -0.00005 -0.00081 -0.00122 -0.00203 2.09469 A11 2.08379 0.00005 0.00048 0.00117 0.00164 2.08544 A12 2.10265 0.00000 0.00033 0.00007 0.00040 2.10305 A13 2.09050 -0.00000 0.00013 0.00014 0.00028 2.09077 A14 2.08563 0.00002 -0.00010 0.00002 -0.00007 2.08556 A15 2.10705 -0.00002 -0.00004 -0.00017 -0.00021 2.10685 A16 2.07364 0.00001 -0.00032 -0.00000 -0.00032 2.07332 A17 2.12016 0.00008 0.00044 0.00056 0.00101 2.12116 A18 2.08937 -0.00009 -0.00013 -0.00055 -0.00069 2.08868 A19 1.89059 -0.00011 0.00081 0.00068 0.00148 1.89207 A20 1.98496 0.00003 -0.00089 -0.00321 -0.00409 1.98087 A21 1.83966 0.00009 0.00199 0.00619 0.00818 1.84784 A22 1.95401 0.00009 0.00054 0.00034 0.00087 1.95488 A23 1.99585 0.00027 -0.00086 -0.00066 -0.00153 1.99433 A24 1.79693 -0.00036 -0.00168 -0.00327 -0.00495 1.79198 A25 1.87795 -0.00004 -0.00120 -0.00278 -0.00398 1.87397 A26 1.91309 0.00003 0.00130 0.00069 0.00198 1.91508 A27 1.90650 0.00010 -0.00026 -0.00024 -0.00050 1.90599 A28 1.89515 0.00005 -0.00504 -0.01014 -0.01518 1.87998 A29 1.91607 0.00007 0.00126 -0.00359 -0.00234 1.91373 A30 1.96811 0.00022 0.00135 0.00214 0.00347 1.97158 A31 1.83510 -0.00109 -0.01012 -0.01232 -0.02245 1.81266 A32 1.82331 0.00062 0.00339 0.00771 0.01119 1.83449 A33 2.02164 0.00049 0.00237 0.00368 0.00599 2.02763 A34 2.01727 -0.00054 -0.00411 -0.00396 -0.00813 2.00914 A35 1.77423 0.00027 0.00706 0.00239 0.00957 1.78380 D1 -0.00263 0.00000 0.00014 -0.00035 -0.00020 -0.00283 D2 3.14149 -0.00000 -0.00003 0.00006 0.00002 3.14151 D3 -3.14129 0.00000 -0.00068 -0.00104 -0.00172 3.14018 D4 0.00283 -0.00000 -0.00086 -0.00063 -0.00149 0.00134 D5 -0.00087 0.00000 -0.00013 -0.00015 -0.00028 -0.00115 D6 -3.13680 0.00000 -0.00046 -0.00045 -0.00092 -3.13771 D7 3.13779 0.00000 0.00069 0.00054 0.00123 3.13902 D8 0.00187 0.00001 0.00036 0.00023 0.00060 0.00246 D9 0.00374 -0.00001 -0.00061 -0.00231 -0.00291 0.00083 D10 3.13824 0.00000 0.00015 0.00104 0.00120 3.13943 D11 -3.14037 -0.00001 -0.00043 -0.00271 -0.00313 3.13968 D12 -0.00587 0.00000 0.00033 0.00064 0.00097 -0.00490 D13 0.00509 -0.00001 0.00079 -0.00024 0.00055 0.00565 D14 -3.13952 -0.00001 0.00034 -0.00015 0.00019 -3.13934 D15 3.14104 -0.00002 0.00112 0.00006 0.00119 -3.14096 D16 -0.00357 -0.00001 0.00066 0.00016 0.00082 -0.00275 D17 3.13869 0.00000 0.00143 0.00307 0.00450 -3.13999 D18 -0.00883 0.00003 -0.00055 0.00381 0.00326 -0.00557 D19 0.00414 -0.00001 0.00068 -0.00025 0.00043 0.00457 D20 3.13980 0.00002 -0.00130 0.00049 -0.00081 3.13899 D21 3.13915 0.00002 -0.00164 -0.00006 -0.00169 3.13746 D22 0.00337 -0.00001 0.00031 -0.00079 -0.00048 0.00290 D23 0.00057 0.00001 -0.00118 -0.00015 -0.00133 -0.00076 D24 -3.13520 -0.00001 0.00077 -0.00088 -0.00011 -3.13532 D25 2.72278 -0.00008 -0.02258 -0.01183 -0.03441 2.68836 D26 0.52021 -0.00009 -0.02243 -0.00844 -0.03086 0.48935 D27 -1.51493 0.00013 -0.02006 -0.00401 -0.02407 -1.53900 D28 -0.42479 -0.00005 -0.02458 -0.01108 -0.03567 -0.46046 D29 -2.62736 -0.00006 -0.02443 -0.00769 -0.03212 -2.65948 D30 1.62068 0.00015 -0.02206 -0.00326 -0.02532 1.59536 D31 -1.21191 -0.00005 -0.00317 -0.02254 -0.02570 -1.23761 D32 0.84170 -0.00002 -0.00403 -0.02564 -0.02966 0.81203 D33 0.93823 -0.00011 -0.00234 -0.02383 -0.02617 0.91206 D34 2.99184 -0.00008 -0.00320 -0.02694 -0.03013 2.96171 D35 3.09018 0.00004 -0.00415 -0.02652 -0.03067 3.05951 D36 -1.13940 0.00006 -0.00501 -0.02962 -0.03463 -1.17403 D37 -1.00347 0.00020 0.03036 0.05493 0.08531 -0.91816 D38 3.06154 0.00022 0.03391 0.05787 0.09173 -3.12991 D39 1.20071 0.00009 0.02847 0.05679 0.08531 1.28602 D40 -3.07795 0.00012 0.02852 0.05032 0.07885 -2.99910 D41 0.98705 0.00015 0.03207 0.05326 0.08527 1.07233 D42 -0.87378 0.00002 0.02662 0.05219 0.07886 -0.79492 D43 1.08139 0.00011 0.02946 0.05248 0.08193 1.16332 D44 -1.13679 0.00013 0.03301 0.05541 0.08836 -1.04844 D45 -2.99762 0.00000 0.02756 0.05434 0.08194 -2.91568 D46 1.03740 -0.00020 -0.04954 -0.11930 -0.16878 0.86862 D47 -1.14769 0.00004 -0.04492 -0.11490 -0.15979 -1.30747 D48 2.93403 0.00023 -0.04639 -0.11392 -0.16040 2.77363 D49 -2.62100 -0.00015 -0.00638 0.02087 0.01454 -2.60646 D50 -0.44788 0.00025 -0.00471 0.02692 0.02222 -0.42566 D51 1.75646 0.00075 0.00106 0.03095 0.03195 1.78841 Item Value Threshold Converged? Maximum Force 0.001090 0.002500 YES RMS Force 0.000203 0.001667 YES Maximum Displacement 0.281045 0.010000 NO RMS Displacement 0.050930 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487531 0.000000 3 H 2.489021 4.301063 0.000000 4 H 4.300970 2.475242 4.959881 0.000000 5 H 4.299136 4.958308 2.472153 4.295088 0.000000 6 H 5.846421 5.490987 4.670800 3.742460 2.386104 7 H 5.936924 4.675351 5.752873 2.562330 4.218006 8 H 7.108690 5.895393 6.610374 3.530684 4.627271 9 H 6.431666 4.881206 6.482923 2.684784 5.040285 10 H 6.876004 6.709483 5.692298 5.303779 3.944479 11 C 1.086625 2.155868 2.157847 3.402791 3.401624 12 C 2.157156 1.086830 3.399209 2.154432 3.871493 13 C 2.158271 3.399411 1.086684 3.873216 2.151509 14 C 3.405874 2.151128 3.874680 1.085202 3.397871 15 C 3.403294 3.871123 2.150198 3.396077 1.087187 16 C 3.897153 3.408626 3.409954 2.153252 2.155557 17 C 5.413750 4.696230 4.673401 2.750380 2.713165 18 N 6.135938 4.877918 5.823059 2.542610 4.071366 19 O 7.819899 7.009657 6.877928 4.861073 4.672674 20 O 6.275917 5.030765 6.123971 3.097308 4.668177 21 O 5.995004 5.779447 4.920033 4.399140 3.192158 22 P 6.391998 5.619398 5.625313 3.654728 3.666764 6 7 8 9 10 6 H 0.000000 7 H 2.531748 0.000000 8 H 2.381687 1.642563 0.000000 9 H 3.738904 3.319313 2.880209 0.000000 10 H 3.717817 5.534257 4.833000 3.912187 0.000000 11 C 4.782538 4.930247 6.043375 5.462603 5.970260 12 C 4.539350 4.097786 5.259952 4.472846 5.863310 13 C 3.991707 4.806244 5.717043 5.496107 5.224035 14 C 3.392960 2.857507 3.885364 3.259590 4.986603 15 C 2.615642 3.803121 4.485303 4.565808 4.220690 16 C 2.138181 2.635669 3.350721 3.316914 4.067044 17 C 1.102381 2.056648 2.050585 2.736477 3.560615 18 N 2.165258 1.019100 1.019382 2.474514 4.675012 19 O 2.942404 4.114296 2.806561 2.938644 2.652589 20 O 3.654977 3.867177 3.366742 0.976084 3.034528 21 O 3.034671 4.745933 4.261563 3.348851 0.972483 22 P 2.391619 3.539870 2.779361 2.132834 2.148400 11 12 13 14 15 11 C 0.000000 12 C 1.394785 0.000000 13 C 1.396693 2.412025 0.000000 14 C 2.420449 1.395840 2.788015 0.000000 15 C 2.418016 2.784311 1.393420 2.411968 0.000000 16 C 2.810530 2.428009 2.429114 1.400821 1.401482 17 C 4.327142 3.827776 3.812090 2.546629 2.523761 18 N 5.080932 4.247389 4.869797 2.875023 3.733775 19 O 6.762377 6.244140 6.160866 4.960916 4.858766 20 O 5.315884 4.513042 5.215031 3.391020 4.284163 21 O 5.054674 4.912090 4.354467 4.026747 3.327806 22 P 5.351062 4.840413 4.843540 3.627340 3.634668 16 17 18 19 20 16 C 0.000000 17 C 1.516765 0.000000 18 N 2.480696 1.475250 0.000000 19 O 4.100826 2.783129 3.150805 0.000000 20 O 3.233730 2.730926 2.969148 2.641135 0.000000 21 O 3.107877 2.749323 3.946937 2.620634 2.520725 22 P 2.826835 1.842202 2.600479 1.487784 1.622492 21 22 21 O 0.000000 22 P 1.616405 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.535747 -0.434589 0.706860 2 1 0 3.296746 1.573956 1.493264 3 1 0 3.422075 -2.040635 -0.834432 4 1 0 0.970383 1.970603 0.746582 5 1 0 1.099127 -1.638422 -1.578530 6 1 0 -0.680064 -0.083594 -1.910917 7 1 0 -0.213804 2.369075 -1.490481 8 1 0 -1.804194 1.961895 -1.436851 9 1 0 -1.581239 1.433065 1.385601 10 1 0 -2.058437 -2.382525 0.665354 11 6 0 3.514295 -0.259475 0.380173 12 6 0 2.819416 0.867273 0.819501 13 6 0 2.888939 -1.160858 -0.484229 14 6 0 1.507292 1.093338 0.400464 15 6 0 1.580651 -0.932767 -0.906101 16 6 0 0.874421 0.196382 -0.469734 17 6 0 -0.551475 0.417208 -0.937313 18 7 0 -0.910525 1.847920 -0.959876 19 8 0 -3.202425 -0.241549 -0.404105 20 8 0 -1.612168 0.476733 1.578506 21 8 0 -1.301059 -1.789967 0.520521 22 15 0 -1.832579 -0.303508 0.173115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6536465 0.5416492 0.5010358 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.6017021421 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598707767 A.U. after 12 cycles Convg = 0.7861D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001789124 RMS 0.000352432 Step number 23 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 3.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00260 0.00418 0.00806 0.01211 Eigenvalues --- 0.01534 0.01896 0.01925 0.01964 0.01983 Eigenvalues --- 0.02002 0.02015 0.02019 0.02048 0.04419 Eigenvalues --- 0.05674 0.05811 0.07064 0.09500 0.10149 Eigenvalues --- 0.12017 0.14600 0.15813 0.15973 0.16001 Eigenvalues --- 0.16002 0.16006 0.16016 0.16134 0.16374 Eigenvalues --- 0.17233 0.18273 0.21196 0.21645 0.22015 Eigenvalues --- 0.22281 0.23493 0.25392 0.31514 0.33296 Eigenvalues --- 0.34718 0.40048 0.40124 0.42923 0.43562 Eigenvalues --- 0.43835 0.43935 0.43945 0.43951 0.43960 Eigenvalues --- 0.44003 0.44271 0.44373 0.44490 0.49675 Eigenvalues --- 0.67432 0.74915 0.79383 0.98771 1.11510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.247 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.67323 0.32677 Cosine: 0.973 > 0.500 Length: 0.819 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.04799040 RMS(Int)= 0.00132530 Iteration 2 RMS(Cart)= 0.00151603 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00001537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001537 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05342 0.00001 0.00001 0.00010 0.00011 2.05354 R2 2.05381 -0.00000 0.00000 0.00015 0.00015 2.05396 R3 2.05354 0.00001 -0.00001 0.00018 0.00018 2.05371 R4 2.05073 -0.00001 -0.00004 0.00008 0.00004 2.05078 R5 2.05449 0.00010 0.00008 -0.00027 -0.00019 2.05429 R6 2.08320 -0.00041 0.00018 -0.00031 -0.00014 2.08306 R7 1.92582 -0.00001 -0.00009 0.00035 0.00026 1.92608 R8 1.92635 -0.00011 -0.00021 0.00095 0.00075 1.92710 R9 1.84453 0.00052 -0.00098 0.00403 0.00305 1.84758 R10 1.83773 -0.00020 0.00005 -0.00063 -0.00058 1.83715 R11 2.63576 0.00019 0.00040 -0.00179 -0.00139 2.63437 R12 2.63937 -0.00016 -0.00029 0.00133 0.00105 2.64041 R13 2.63775 -0.00016 -0.00036 0.00167 0.00131 2.63906 R14 2.63318 0.00013 0.00037 -0.00163 -0.00127 2.63192 R15 2.64717 0.00014 0.00021 -0.00110 -0.00090 2.64627 R16 2.64842 -0.00013 -0.00024 0.00095 0.00071 2.64913 R17 2.86627 -0.00022 -0.00055 0.00301 0.00246 2.86873 R18 2.78782 0.00096 -0.00061 0.00159 0.00098 2.78880 R19 3.48126 0.00179 0.00107 -0.00511 -0.00404 3.47722 R20 2.81150 -0.00051 -0.00017 0.00130 0.00113 2.81263 R21 3.06606 -0.00052 0.00081 -0.00373 -0.00292 3.06314 R22 3.05456 0.00128 0.00035 0.00031 0.00066 3.05523 A1 2.09880 -0.00002 -0.00014 0.00071 0.00057 2.09937 A2 2.09780 -0.00002 0.00005 -0.00040 -0.00035 2.09745 A3 2.08659 0.00004 0.00009 -0.00031 -0.00022 2.08637 A4 2.09639 -0.00002 -0.00022 0.00103 0.00081 2.09720 A5 2.08708 0.00001 0.00016 -0.00080 -0.00064 2.08644 A6 2.09971 0.00001 0.00006 -0.00023 -0.00016 2.09954 A7 2.09702 0.00004 0.00015 -0.00074 -0.00058 2.09644 A8 2.08931 0.00002 0.00004 -0.00016 -0.00011 2.08919 A9 2.09684 -0.00006 -0.00020 0.00090 0.00070 2.09754 A10 2.09469 -0.00013 0.00066 -0.00162 -0.00096 2.09373 A11 2.08544 0.00017 -0.00054 0.00151 0.00096 2.08640 A12 2.10305 -0.00004 -0.00013 0.00013 -0.00000 2.10305 A13 2.09077 -0.00005 -0.00009 0.00064 0.00055 2.09133 A14 2.08556 0.00002 0.00002 0.00006 0.00008 2.08564 A15 2.10685 0.00003 0.00007 -0.00070 -0.00064 2.10621 A16 2.07332 0.00002 0.00011 0.00021 0.00031 2.07364 A17 2.12116 0.00037 -0.00033 -0.00011 -0.00044 2.12073 A18 2.08868 -0.00039 0.00023 -0.00010 0.00012 2.08880 A19 1.89207 -0.00016 -0.00048 0.00147 0.00099 1.89306 A20 1.98087 0.00017 0.00133 -0.00741 -0.00608 1.97479 A21 1.84784 -0.00009 -0.00267 0.00953 0.00686 1.85470 A22 1.95488 -0.00015 -0.00029 0.00115 0.00087 1.95575 A23 1.99433 0.00067 0.00050 -0.00349 -0.00299 1.99133 A24 1.79198 -0.00041 0.00162 -0.00129 0.00033 1.79231 A25 1.87397 0.00008 0.00130 -0.00631 -0.00501 1.86896 A26 1.91508 -0.00018 -0.00065 0.00238 0.00173 1.91681 A27 1.90599 0.00022 0.00016 -0.00011 0.00006 1.90605 A28 1.87998 -0.00045 0.00496 -0.02279 -0.01783 1.86214 A29 1.91373 0.00003 0.00076 -0.00554 -0.00478 1.90895 A30 1.97158 0.00021 -0.00113 0.00979 0.00865 1.98023 A31 1.81266 -0.00135 0.00733 -0.03167 -0.02433 1.78833 A32 1.83449 0.00067 -0.00366 0.01171 0.00812 1.84261 A33 2.02763 0.00064 -0.00196 0.00482 0.00288 2.03051 A34 2.00914 -0.00057 0.00266 -0.01384 -0.01122 1.99792 A35 1.78380 0.00037 -0.00313 0.01876 0.01568 1.79948 D1 -0.00283 -0.00000 0.00007 -0.00041 -0.00034 -0.00317 D2 3.14151 -0.00001 -0.00001 0.00010 0.00009 -3.14158 D3 3.14018 0.00003 0.00056 -0.00356 -0.00300 3.13717 D4 0.00134 0.00002 0.00049 -0.00306 -0.00257 -0.00123 D5 -0.00115 0.00001 0.00009 -0.00047 -0.00038 -0.00153 D6 -3.13771 0.00003 0.00030 -0.00145 -0.00115 -3.13886 D7 3.13902 -0.00002 -0.00040 0.00269 0.00229 3.14131 D8 0.00246 -0.00000 -0.00020 0.00171 0.00151 0.00397 D9 0.00083 0.00000 0.00095 -0.00644 -0.00548 -0.00466 D10 3.13943 -0.00003 -0.00039 0.00195 0.00156 3.14099 D11 3.13968 0.00001 0.00102 -0.00693 -0.00591 3.13377 D12 -0.00490 -0.00002 -0.00032 0.00145 0.00114 -0.00376 D13 0.00565 -0.00003 -0.00018 0.00032 0.00014 0.00579 D14 -3.13934 -0.00000 -0.00006 0.00029 0.00023 -3.13910 D15 -3.14096 -0.00005 -0.00039 0.00130 0.00091 -3.14005 D16 -0.00275 -0.00002 -0.00027 0.00127 0.00100 -0.00175 D17 -3.13999 -0.00003 -0.00147 0.00984 0.00837 -3.13163 D18 -0.00557 0.00003 -0.00106 0.00918 0.00812 0.00255 D19 0.00457 -0.00000 -0.00014 0.00150 0.00136 0.00592 D20 3.13899 0.00006 0.00027 0.00084 0.00111 3.14010 D21 3.13746 0.00005 0.00055 -0.00288 -0.00233 3.13512 D22 0.00290 -0.00001 0.00016 -0.00224 -0.00209 0.00081 D23 -0.00076 0.00002 0.00043 -0.00286 -0.00242 -0.00318 D24 -3.13532 -0.00004 0.00004 -0.00222 -0.00218 -3.13750 D25 2.68836 0.00002 0.01124 -0.04237 -0.03113 2.65724 D26 0.48935 0.00002 0.01009 -0.03472 -0.02464 0.46471 D27 -1.53900 0.00021 0.00786 -0.03153 -0.02366 -1.56266 D28 -0.46046 0.00008 0.01165 -0.04303 -0.03137 -0.49183 D29 -2.65948 0.00008 0.01050 -0.03538 -0.02489 -2.68436 D30 1.59536 0.00027 0.00827 -0.03219 -0.02391 1.57145 D31 -1.23761 -0.00010 0.00840 -0.02624 -0.01784 -1.25546 D32 0.81203 0.00002 0.00969 -0.03256 -0.02287 0.78916 D33 0.91206 -0.00030 0.00855 -0.02905 -0.02050 0.89156 D34 2.96171 -0.00018 0.00985 -0.03537 -0.02552 2.93618 D35 3.05951 0.00017 0.01002 -0.03345 -0.02342 3.03609 D36 -1.17403 0.00028 0.01132 -0.03977 -0.02845 -1.20248 D37 -0.91816 0.00019 -0.02788 0.11074 0.08284 -0.83532 D38 -3.12991 0.00022 -0.02998 0.12117 0.09118 -3.03873 D39 1.28602 0.00008 -0.02788 0.10805 0.08019 1.36622 D40 -2.99910 0.00005 -0.02577 0.10449 0.07871 -2.92039 D41 1.07233 0.00009 -0.02787 0.11492 0.08705 1.15938 D42 -0.79492 -0.00006 -0.02577 0.10181 0.07606 -0.71886 D43 1.16332 0.00015 -0.02677 0.10583 0.07904 1.24236 D44 -1.04844 0.00019 -0.02887 0.11625 0.08738 -0.96106 D45 -2.91568 0.00004 -0.02678 0.10314 0.07639 -2.83929 D46 0.86862 -0.00023 0.05515 -0.11262 -0.05738 0.81124 D47 -1.30747 0.00014 0.05221 -0.10395 -0.05174 -1.35921 D48 2.77363 0.00019 0.05242 -0.10366 -0.05131 2.72231 D49 -2.60646 -0.00006 -0.00475 0.04370 0.03899 -2.56747 D50 -0.42566 0.00034 -0.00726 0.05610 0.04884 -0.37683 D51 1.78841 0.00106 -0.01044 0.06763 0.05716 1.84557 Item Value Threshold Converged? Maximum Force 0.001789 0.002500 YES RMS Force 0.000352 0.001667 YES Maximum Displacement 0.201622 0.010000 NO RMS Displacement 0.047920 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.488156 0.000000 3 H 2.488772 4.301136 0.000000 4 H 4.300755 2.474475 4.959405 0.000000 5 H 4.299215 4.958712 2.471891 4.295526 0.000000 6 H 5.848560 5.486856 4.679934 3.735958 2.402693 7 H 5.927127 4.643353 5.764346 2.518710 4.241879 8 H 7.107525 5.891158 6.612485 3.527233 4.632630 9 H 6.486212 4.943711 6.502408 2.702168 5.014829 10 H 6.804724 6.657986 5.615376 5.276096 3.886106 11 C 1.086685 2.155759 2.158068 3.402197 3.402086 12 C 2.156889 1.086908 3.398709 2.154487 3.871827 13 C 2.158603 3.399626 1.086778 3.872643 2.151158 14 C 3.406145 2.151420 3.874202 1.085224 3.397810 15 C 3.403364 3.871634 2.149602 3.396598 1.087084 16 C 3.897091 3.408536 3.409521 2.153436 2.155862 17 C 5.414999 4.696994 4.674347 2.751180 2.714522 18 N 6.137899 4.873075 5.830349 2.533684 4.081796 19 O 7.807515 7.042345 6.822402 4.918147 4.602353 20 O 6.340161 5.082100 6.174556 3.106785 4.687029 21 O 5.933474 5.717951 4.875486 4.355828 3.177327 22 P 6.388489 5.629781 5.606416 3.671418 3.639861 6 7 8 9 10 6 H 0.000000 7 H 2.535305 0.000000 8 H 2.370177 1.639962 0.000000 9 H 3.652871 3.168879 2.729446 0.000000 10 H 3.744095 5.527998 4.862085 3.936686 0.000000 11 C 4.784672 4.920695 6.042232 5.506183 5.904025 12 C 4.537462 4.074493 5.257530 4.521235 5.809924 13 C 3.998040 4.810883 5.717804 5.516390 5.153384 14 C 3.388654 2.828847 3.882092 3.281549 4.947458 15 C 2.625250 3.814750 4.488280 4.559394 4.161395 16 C 2.139996 2.631207 3.351206 3.301362 4.028374 17 C 1.102308 2.058398 2.051371 2.659479 3.554398 18 N 2.161459 1.019238 1.019776 2.325359 4.670894 19 O 2.925765 4.167909 2.886938 2.948938 2.626431 20 O 3.633192 3.776392 3.280322 0.977699 3.072504 21 O 3.089815 4.738389 4.288448 3.345986 0.972177 22 P 2.395245 3.538195 2.795290 2.119858 2.145204 11 12 13 14 15 11 C 0.000000 12 C 1.394049 0.000000 13 C 1.397247 2.411715 0.000000 14 C 2.420298 1.396532 2.787442 0.000000 15 C 2.418402 2.784750 1.392750 2.412108 0.000000 16 C 2.810408 2.428197 2.428421 1.400346 1.401859 17 C 4.328334 3.829108 3.812757 2.547059 2.525311 18 N 5.082676 4.245502 4.874962 2.870463 3.741185 19 O 6.751639 6.262292 6.122695 4.989248 4.817245 20 O 5.373377 4.563524 5.263387 3.421056 4.314432 21 O 4.997126 4.854663 4.306425 3.980846 3.294569 22 P 5.347602 4.846455 4.829599 3.636079 3.617923 16 17 18 19 20 16 C 0.000000 17 C 1.518066 0.000000 18 N 2.482935 1.475768 0.000000 19 O 4.097971 2.789557 3.204499 0.000000 20 O 3.250440 2.701987 2.879044 2.642658 0.000000 21 O 3.077676 2.756295 3.940914 2.612063 2.535656 22 P 2.823321 1.840066 2.599414 1.488382 1.620945 21 22 21 O 0.000000 22 P 1.616756 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.535851 -0.441198 0.696730 2 1 0 3.310619 1.582518 1.467640 3 1 0 3.404659 -2.059856 -0.817976 4 1 0 0.981975 1.980630 0.731469 5 1 0 1.079932 -1.655000 -1.554170 6 1 0 -0.683173 -0.063233 -1.915659 7 1 0 -0.212313 2.383887 -1.449118 8 1 0 -1.799677 1.972047 -1.437334 9 1 0 -1.627494 1.503617 1.246097 10 1 0 -1.986424 -2.381212 0.720011 11 6 0 3.513813 -0.263538 0.373068 12 6 0 2.827296 0.870923 0.803259 13 6 0 2.878174 -1.172493 -0.476675 14 6 0 1.513832 1.099442 0.387453 15 6 0 1.569398 -0.943253 -0.894177 16 6 0 0.872179 0.196138 -0.468873 17 6 0 -0.555425 0.420848 -0.933606 18 7 0 -0.917233 1.851560 -0.940627 19 8 0 -3.188973 -0.350777 -0.432963 20 8 0 -1.668699 0.567160 1.524025 21 8 0 -1.248828 -1.758453 0.604901 22 15 0 -1.829795 -0.312998 0.172420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6557184 0.5440824 0.5004587 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 843.2235413243 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598774052 A.U. after 12 cycles Convg = 0.4975D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003770553 RMS 0.000558384 Step number 24 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.65D-01 RLast= 2.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00330 0.00720 0.00897 0.01281 Eigenvalues --- 0.01535 0.01896 0.01925 0.01964 0.01983 Eigenvalues --- 0.02002 0.02015 0.02020 0.02050 0.04422 Eigenvalues --- 0.05685 0.05857 0.07112 0.09528 0.11796 Eigenvalues --- 0.12294 0.14305 0.15879 0.15985 0.16001 Eigenvalues --- 0.16003 0.16009 0.16018 0.16193 0.16383 Eigenvalues --- 0.16894 0.18548 0.20945 0.21900 0.22025 Eigenvalues --- 0.22112 0.23496 0.25373 0.31395 0.33294 Eigenvalues --- 0.34716 0.40049 0.40129 0.42888 0.43510 Eigenvalues --- 0.43820 0.43935 0.43945 0.43951 0.43957 Eigenvalues --- 0.44000 0.44213 0.44371 0.44483 0.49273 Eigenvalues --- 0.64834 0.75019 0.78438 0.98380 1.06441 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.932 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07388565 RMS(Int)= 0.02467643 Iteration 2 RMS(Cart)= 0.02505656 RMS(Int)= 0.00192912 Iteration 3 RMS(Cart)= 0.00187121 RMS(Int)= 0.00004691 Iteration 4 RMS(Cart)= 0.00000578 RMS(Int)= 0.00004679 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004679 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05354 -0.00005 0.00000 -0.00020 -0.00020 2.05334 R2 2.05396 -0.00007 0.00000 -0.00016 -0.00016 2.05380 R3 2.05371 -0.00004 0.00000 -0.00012 -0.00012 2.05359 R4 2.05078 -0.00006 0.00000 0.00022 0.00022 2.05100 R5 2.05429 0.00016 0.00000 -0.00033 -0.00033 2.05396 R6 2.08306 -0.00071 0.00000 -0.00170 -0.00170 2.08136 R7 1.92608 -0.00005 0.00000 0.00044 0.00044 1.92652 R8 1.92710 -0.00018 0.00000 0.00077 0.00077 1.92787 R9 1.84758 0.00090 0.00000 0.00555 0.00555 1.85314 R10 1.83715 0.00008 0.00000 0.00006 0.00006 1.83720 R11 2.63437 0.00049 0.00000 -0.00153 -0.00153 2.63284 R12 2.64041 -0.00036 0.00000 0.00103 0.00103 2.64144 R13 2.63906 -0.00041 0.00000 0.00133 0.00133 2.64039 R14 2.63192 0.00037 0.00000 -0.00139 -0.00139 2.63052 R15 2.64627 0.00025 0.00000 -0.00066 -0.00066 2.64561 R16 2.64913 -0.00027 0.00000 0.00104 0.00104 2.65017 R17 2.86873 -0.00071 0.00000 0.00148 0.00148 2.87021 R18 2.78880 0.00181 0.00000 0.00485 0.00485 2.79364 R19 3.47722 0.00377 0.00000 0.00024 0.00024 3.47746 R20 2.81263 -0.00095 0.00000 0.00005 0.00005 2.81269 R21 3.06314 -0.00045 0.00000 -0.00354 -0.00354 3.05960 R22 3.05523 0.00085 0.00000 -0.00163 -0.00163 3.05360 A1 2.09937 -0.00006 0.00000 0.00050 0.00050 2.09986 A2 2.09745 -0.00002 0.00000 -0.00006 -0.00006 2.09738 A3 2.08637 0.00008 0.00000 -0.00044 -0.00044 2.08594 A4 2.09720 -0.00006 0.00000 0.00088 0.00088 2.09808 A5 2.08644 0.00003 0.00000 -0.00059 -0.00059 2.08585 A6 2.09954 0.00003 0.00000 -0.00030 -0.00029 2.09925 A7 2.09644 0.00011 0.00000 -0.00055 -0.00055 2.09589 A8 2.08919 0.00007 0.00000 -0.00016 -0.00016 2.08903 A9 2.09754 -0.00017 0.00000 0.00072 0.00071 2.09826 A10 2.09373 -0.00012 0.00000 -0.00429 -0.00429 2.08943 A11 2.08640 0.00020 0.00000 0.00339 0.00339 2.08979 A12 2.10305 -0.00007 0.00000 0.00089 0.00089 2.10394 A13 2.09133 -0.00012 0.00000 0.00006 0.00006 2.09139 A14 2.08564 0.00003 0.00000 -0.00020 -0.00020 2.08545 A15 2.10621 0.00009 0.00000 0.00013 0.00013 2.10635 A16 2.07364 0.00005 0.00000 -0.00102 -0.00102 2.07261 A17 2.12073 0.00054 0.00000 0.00333 0.00333 2.12405 A18 2.08880 -0.00058 0.00000 -0.00232 -0.00232 2.08648 A19 1.89306 -0.00011 0.00000 0.00224 0.00221 1.89528 A20 1.97479 0.00005 0.00000 -0.00504 -0.00500 1.96979 A21 1.85470 -0.00017 0.00000 0.01214 0.01212 1.86681 A22 1.95575 -0.00022 0.00000 0.00070 0.00068 1.95643 A23 1.99133 0.00075 0.00000 0.00011 0.00008 1.99142 A24 1.79231 -0.00028 0.00000 -0.01021 -0.01021 1.78210 A25 1.86896 0.00025 0.00000 -0.00408 -0.00408 1.86489 A26 1.91681 -0.00041 0.00000 0.00350 0.00350 1.92031 A27 1.90605 0.00005 0.00000 -0.00035 -0.00035 1.90570 A28 1.86214 -0.00001 0.00000 -0.02437 -0.02437 1.83777 A29 1.90895 -0.00026 0.00000 -0.00349 -0.00349 1.90547 A30 1.98023 -0.00098 0.00000 0.00085 0.00085 1.98108 A31 1.78833 0.00023 0.00000 -0.03446 -0.03445 1.75387 A32 1.84261 0.00096 0.00000 0.02085 0.02094 1.86355 A33 2.03051 0.00093 0.00000 0.01399 0.01386 2.04437 A34 1.99792 0.00023 0.00000 -0.01118 -0.01128 1.98665 A35 1.79948 -0.00136 0.00000 0.00951 0.00976 1.80924 D1 -0.00317 -0.00001 0.00000 -0.00007 -0.00007 -0.00325 D2 -3.14158 -0.00001 0.00000 -0.00008 -0.00008 3.14153 D3 3.13717 0.00006 0.00000 -0.00106 -0.00106 3.13611 D4 -0.00123 0.00007 0.00000 -0.00107 -0.00106 -0.00230 D5 -0.00153 0.00002 0.00000 -0.00021 -0.00021 -0.00174 D6 -3.13886 0.00006 0.00000 -0.00043 -0.00043 -3.13929 D7 3.14131 -0.00006 0.00000 0.00078 0.00078 -3.14110 D8 0.00397 -0.00002 0.00000 0.00055 0.00056 0.00453 D9 -0.00466 0.00001 0.00000 -0.00250 -0.00250 -0.00715 D10 3.14099 -0.00006 0.00000 -0.00019 -0.00019 3.14080 D11 3.13377 0.00001 0.00000 -0.00249 -0.00249 3.13128 D12 -0.00376 -0.00006 0.00000 -0.00019 -0.00019 -0.00395 D13 0.00579 -0.00004 0.00000 0.00068 0.00068 0.00646 D14 -3.13910 0.00001 0.00000 0.00099 0.00099 -3.13811 D15 -3.14005 -0.00008 0.00000 0.00090 0.00090 -3.13915 D16 -0.00175 -0.00003 0.00000 0.00121 0.00121 -0.00054 D17 -3.13163 -0.00006 0.00000 0.00423 0.00423 -3.12739 D18 0.00255 0.00001 0.00000 0.00132 0.00132 0.00387 D19 0.00592 0.00001 0.00000 0.00192 0.00192 0.00784 D20 3.14010 0.00009 0.00000 -0.00100 -0.00100 3.13910 D21 3.13512 0.00008 0.00000 -0.00212 -0.00212 3.13301 D22 0.00081 0.00001 0.00000 0.00071 0.00071 0.00152 D23 -0.00318 0.00003 0.00000 -0.00243 -0.00243 -0.00561 D24 -3.13750 -0.00005 0.00000 0.00040 0.00040 -3.13710 D25 2.65724 0.00013 0.00000 -0.04838 -0.04838 2.60886 D26 0.46471 0.00030 0.00000 -0.04405 -0.04406 0.42065 D27 -1.56266 0.00031 0.00000 -0.03150 -0.03150 -1.59416 D28 -0.49183 0.00021 0.00000 -0.05132 -0.05131 -0.54314 D29 -2.68436 0.00038 0.00000 -0.04698 -0.04699 -2.73135 D30 1.57145 0.00038 0.00000 -0.03443 -0.03443 1.53702 D31 -1.25546 -0.00017 0.00000 -0.04248 -0.04247 -1.29792 D32 0.78916 -0.00007 0.00000 -0.04560 -0.04559 0.74358 D33 0.89156 -0.00045 0.00000 -0.04280 -0.04280 0.84876 D34 2.93618 -0.00035 0.00000 -0.04592 -0.04592 2.89026 D35 3.03609 0.00017 0.00000 -0.04870 -0.04871 2.98738 D36 -1.20248 0.00027 0.00000 -0.05182 -0.05183 -1.25431 D37 -0.83532 0.00005 0.00000 0.12977 0.12983 -0.70549 D38 -3.03873 -0.00068 0.00000 0.13603 0.13592 -2.90281 D39 1.36622 0.00041 0.00000 0.13152 0.13165 1.49787 D40 -2.92039 -0.00014 0.00000 0.11867 0.11870 -2.80169 D41 1.15938 -0.00087 0.00000 0.12494 0.12480 1.28417 D42 -0.71886 0.00022 0.00000 0.12043 0.12052 -0.59834 D43 1.24236 -0.00010 0.00000 0.12452 0.12453 1.36690 D44 -0.96106 -0.00083 0.00000 0.13079 0.13063 -0.83043 D45 -2.83929 0.00026 0.00000 0.12627 0.12636 -2.71293 D46 0.81124 -0.00098 0.00000 -0.34588 -0.34591 0.46533 D47 -1.35921 -0.00048 0.00000 -0.32957 -0.32945 -1.68867 D48 2.72231 -0.00031 0.00000 -0.33167 -0.33177 2.39055 D49 -2.56747 0.00054 0.00000 0.02441 0.02449 -2.54298 D50 -0.37683 0.00016 0.00000 0.03386 0.03386 -0.34296 D51 1.84557 0.00047 0.00000 0.05162 0.05154 1.89711 Item Value Threshold Converged? Maximum Force 0.003771 0.002500 NO RMS Force 0.000558 0.001667 YES Maximum Displacement 0.367740 0.010000 NO RMS Displacement 0.076212 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.488546 0.000000 3 H 2.488655 4.300881 0.000000 4 H 4.298542 2.470598 4.958357 0.000000 5 H 4.298914 4.958551 2.470942 4.297161 0.000000 6 H 5.850718 5.480098 4.691576 3.728674 2.425320 7 H 5.911836 4.586408 5.785259 2.434316 4.281637 8 H 7.106472 5.885626 6.614971 3.523952 4.638660 9 H 6.326527 4.805050 6.322508 2.531513 4.826250 10 H 6.715103 6.584746 5.536984 5.241486 3.849307 11 C 1.086580 2.155496 2.158171 3.400263 3.402236 12 C 2.156374 1.086826 3.397884 2.152592 3.871757 13 C 2.158968 3.399543 1.086714 3.871654 2.150389 14 C 3.406119 2.151622 3.873065 1.085341 3.397139 15 C 3.403329 3.871652 2.148787 3.397702 1.086909 16 C 3.897825 3.408880 3.409404 2.155296 2.156091 17 C 5.416457 4.699915 4.673038 2.758703 2.712483 18 N 6.144324 4.869110 5.843048 2.523439 4.096846 19 O 7.777739 7.084010 6.725828 5.003264 4.483975 20 O 6.449218 5.181945 6.255017 3.154883 4.715647 21 O 5.865373 5.640122 4.843353 4.303887 3.194503 22 P 6.388547 5.652711 5.582201 3.709580 3.603603 6 7 8 9 10 6 H 0.000000 7 H 2.551475 0.000000 8 H 2.354429 1.638002 0.000000 9 H 3.459887 2.857805 2.556026 0.000000 10 H 3.819193 5.521070 4.908679 3.927727 0.000000 11 C 4.787080 4.905921 6.041307 5.335392 5.823128 12 C 4.534110 4.033565 5.254479 4.357265 5.739677 13 C 4.006335 4.820290 5.718903 5.332065 5.078688 14 C 3.382349 2.777148 3.877664 3.091878 4.898376 15 C 2.638027 3.833960 4.491340 4.364017 4.109606 16 C 2.141654 2.621106 3.350157 3.090213 3.993846 17 C 1.101410 2.063247 2.053691 2.450740 3.564160 18 N 2.159562 1.019472 1.020182 2.054927 4.663109 19 O 2.893857 4.234313 2.994324 3.078985 2.603061 20 O 3.596772 3.630477 3.144972 0.980638 3.100967 21 O 3.189274 4.721075 4.321906 3.261374 0.972207 22 P 2.404562 3.529845 2.815105 2.102561 2.142034 11 12 13 14 15 11 C 0.000000 12 C 1.393237 0.000000 13 C 1.397792 2.411179 0.000000 14 C 2.419998 1.397234 2.786367 0.000000 15 C 2.418733 2.784859 1.392012 2.411550 0.000000 16 C 2.811247 2.429123 2.428349 1.399997 1.402408 17 C 4.329907 3.832193 3.812111 2.549813 2.524761 18 N 5.088788 4.245825 4.885094 2.866296 3.752757 19 O 6.724721 6.280808 6.053519 5.024326 4.743200 20 O 5.472151 4.657891 5.343268 3.486271 4.364958 21 O 4.935143 4.786350 4.266313 3.927080 3.278913 22 P 5.347939 4.862164 4.813753 3.656420 3.597798 16 17 18 19 20 16 C 0.000000 17 C 1.518849 0.000000 18 N 2.486274 1.478333 0.000000 19 O 4.084195 2.790457 3.268398 0.000000 20 O 3.286266 2.663182 2.738130 2.652331 0.000000 21 O 3.055619 2.777361 3.923964 2.601855 2.543301 22 P 2.824138 1.840194 2.590930 1.488409 1.619070 21 22 21 O 0.000000 22 P 1.615895 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.536123 -0.464862 0.675806 2 1 0 3.338308 1.580312 1.434333 3 1 0 3.374636 -2.087776 -0.810969 4 1 0 1.011269 1.995074 0.715508 5 1 0 1.049060 -1.667113 -1.532281 6 1 0 -0.686287 -0.018653 -1.923852 7 1 0 -0.210925 2.420705 -1.346282 8 1 0 -1.791765 1.998173 -1.420196 9 1 0 -1.452754 1.535728 1.070684 10 1 0 -1.904274 -2.358991 0.837589 11 6 0 3.513640 -0.279222 0.358438 12 6 0 2.843073 0.866445 0.781398 13 6 0 2.860536 -1.190907 -0.475893 14 6 0 1.528294 1.104463 0.372781 15 6 0 1.551586 -0.952768 -0.885325 16 6 0 0.869931 0.199891 -0.468825 17 6 0 -0.559799 0.430990 -0.926392 18 7 0 -0.930953 1.861511 -0.890009 19 8 0 -3.153559 -0.501322 -0.490672 20 8 0 -1.764937 0.680623 1.435358 21 8 0 -1.197680 -1.698633 0.738405 22 15 0 -1.830726 -0.325458 0.168527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576037 0.5468275 0.4993778 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 844.2581538699 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598271971 A.U. after 13 cycles Convg = 0.9631D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008561203 RMS 0.001390598 Step number 25 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.58D+00 RLast= 7.18D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00088 0.00364 0.00685 0.00892 0.01140 Eigenvalues --- 0.01524 0.01901 0.01923 0.01964 0.01981 Eigenvalues --- 0.02002 0.02015 0.02019 0.02040 0.04435 Eigenvalues --- 0.05709 0.05952 0.06917 0.09389 0.09924 Eigenvalues --- 0.12123 0.14644 0.15885 0.15966 0.16001 Eigenvalues --- 0.16001 0.16005 0.16019 0.16141 0.16348 Eigenvalues --- 0.17094 0.18343 0.20575 0.21878 0.22013 Eigenvalues --- 0.23163 0.23599 0.25625 0.31650 0.33396 Eigenvalues --- 0.34715 0.40052 0.40115 0.42699 0.43446 Eigenvalues --- 0.43786 0.43929 0.43936 0.43951 0.43954 Eigenvalues --- 0.44000 0.44163 0.44381 0.44492 0.48961 Eigenvalues --- 0.57170 0.74619 0.77406 0.98379 1.03034 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.17960 0.82040 Cosine: 0.974 > 0.970 Length: 1.051 GDIIS step was calculated using 2 of the last 25 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.07139818 RMS(Int)= 0.00342691 Iteration 2 RMS(Cart)= 0.00455690 RMS(Int)= 0.00004529 Iteration 3 RMS(Cart)= 0.00003195 RMS(Int)= 0.00003553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05334 -0.00004 0.00008 -0.00011 -0.00003 2.05331 R2 2.05380 -0.00007 0.00006 -0.00013 -0.00007 2.05373 R3 2.05359 -0.00003 0.00005 -0.00015 -0.00010 2.05349 R4 2.05100 0.00008 -0.00009 -0.00013 -0.00022 2.05078 R5 2.05396 0.00027 0.00014 0.00028 0.00041 2.05437 R6 2.08136 -0.00112 0.00070 -0.00060 0.00010 2.08146 R7 1.92652 0.00006 -0.00018 -0.00018 -0.00037 1.92616 R8 1.92787 -0.00047 -0.00031 -0.00077 -0.00108 1.92678 R9 1.85314 0.00406 -0.00228 -0.00140 -0.00368 1.84945 R10 1.83720 -0.00004 -0.00002 0.00006 0.00003 1.83724 R11 2.63284 0.00066 0.00063 0.00138 0.00201 2.63484 R12 2.64144 -0.00050 -0.00042 -0.00111 -0.00154 2.63991 R13 2.64039 -0.00055 -0.00054 -0.00137 -0.00191 2.63848 R14 2.63052 0.00049 0.00057 0.00135 0.00192 2.63244 R15 2.64561 0.00048 0.00027 0.00075 0.00102 2.64663 R16 2.65017 -0.00041 -0.00043 -0.00078 -0.00121 2.64896 R17 2.87021 -0.00071 -0.00061 -0.00273 -0.00334 2.86687 R18 2.79364 0.00194 -0.00199 0.00100 -0.00099 2.79265 R19 3.47746 0.00856 -0.00010 0.01043 0.01033 3.48780 R20 2.81269 -0.00128 -0.00002 -0.00136 -0.00138 2.81131 R21 3.05960 -0.00118 0.00145 0.00204 0.00349 3.06309 R22 3.05360 0.00301 0.00067 0.00015 0.00082 3.05442 A1 2.09986 -0.00010 -0.00020 -0.00051 -0.00072 2.09915 A2 2.09738 -0.00002 0.00003 0.00037 0.00039 2.09777 A3 2.08594 0.00012 0.00018 0.00015 0.00033 2.08626 A4 2.09808 -0.00009 -0.00036 -0.00066 -0.00102 2.09706 A5 2.08585 0.00004 0.00024 0.00060 0.00084 2.08669 A6 2.09925 0.00005 0.00012 0.00006 0.00019 2.09944 A7 2.09589 0.00016 0.00023 0.00051 0.00074 2.09663 A8 2.08903 0.00007 0.00007 0.00010 0.00017 2.08920 A9 2.09826 -0.00023 -0.00029 -0.00062 -0.00092 2.09734 A10 2.08943 -0.00031 0.00176 0.00030 0.00205 2.09149 A11 2.08979 0.00044 -0.00139 -0.00050 -0.00190 2.08789 A12 2.10394 -0.00013 -0.00037 0.00024 -0.00013 2.10381 A13 2.09139 -0.00014 -0.00003 -0.00069 -0.00072 2.09067 A14 2.08545 0.00000 0.00008 0.00006 0.00014 2.08559 A15 2.10635 0.00014 -0.00005 0.00063 0.00057 2.10692 A16 2.07261 0.00005 0.00042 -0.00046 -0.00003 2.07258 A17 2.12405 0.00093 -0.00137 0.00100 -0.00037 2.12368 A18 2.08648 -0.00098 0.00095 -0.00055 0.00041 2.08688 A19 1.89528 0.00076 -0.00091 -0.00113 -0.00202 1.89325 A20 1.96979 -0.00016 0.00205 0.00329 0.00534 1.97514 A21 1.86681 -0.00182 -0.00497 -0.00679 -0.01175 1.85506 A22 1.95643 -0.00249 -0.00028 -0.00043 -0.00073 1.95571 A23 1.99142 0.00024 -0.00003 0.00441 0.00438 1.99580 A24 1.78210 0.00357 0.00419 0.00067 0.00485 1.78695 A25 1.86489 0.00048 0.00167 0.00571 0.00738 1.87227 A26 1.92031 -0.00114 -0.00144 -0.00072 -0.00216 1.91815 A27 1.90570 0.00112 0.00014 0.00041 0.00056 1.90626 A28 1.83777 0.00091 0.01001 0.01902 0.02902 1.86679 A29 1.90547 -0.00013 0.00143 0.00270 0.00413 1.90960 A30 1.98108 0.00079 -0.00035 -0.01093 -0.01135 1.96973 A31 1.75387 0.00391 0.01414 0.02208 0.03621 1.79008 A32 1.86355 -0.00364 -0.00860 -0.00315 -0.01162 1.85193 A33 2.04437 -0.00190 -0.00569 0.00388 -0.00178 2.04259 A34 1.98665 0.00056 0.00463 0.00849 0.01305 1.99969 A35 1.80924 0.00032 -0.00401 -0.02028 -0.02423 1.78501 D1 -0.00325 -0.00001 0.00003 0.00048 0.00051 -0.00274 D2 3.14153 -0.00002 0.00003 0.00008 0.00011 -3.14155 D3 3.13611 0.00008 0.00044 0.00300 0.00343 3.13955 D4 -0.00230 0.00007 0.00044 0.00260 0.00304 0.00074 D5 -0.00174 0.00003 0.00008 0.00064 0.00072 -0.00101 D6 -3.13929 0.00006 0.00018 0.00173 0.00191 -3.13738 D7 -3.14110 -0.00007 -0.00032 -0.00188 -0.00220 3.13989 D8 0.00453 -0.00004 -0.00023 -0.00078 -0.00101 0.00352 D9 -0.00715 0.00005 0.00102 0.00421 0.00524 -0.00191 D10 3.14080 -0.00005 0.00008 -0.00277 -0.00269 3.13811 D11 3.13128 0.00005 0.00102 0.00460 0.00563 3.13691 D12 -0.00395 -0.00004 0.00008 -0.00238 -0.00230 -0.00625 D13 0.00646 -0.00006 -0.00028 -0.00085 -0.00113 0.00533 D14 -3.13811 -0.00000 -0.00041 -0.00020 -0.00060 -3.13872 D15 -3.13915 -0.00009 -0.00037 -0.00195 -0.00231 -3.14146 D16 -0.00054 -0.00003 -0.00050 -0.00129 -0.00179 -0.00233 D17 -3.12739 -0.00012 -0.00174 -0.00667 -0.00841 -3.13580 D18 0.00387 -0.00001 -0.00054 -0.00752 -0.00805 -0.00419 D19 0.00784 -0.00003 -0.00079 0.00031 -0.00048 0.00736 D20 3.13910 0.00008 0.00041 -0.00054 -0.00013 3.13897 D21 3.13301 0.00012 0.00087 0.00217 0.00304 3.13605 D22 0.00152 0.00001 -0.00029 0.00299 0.00270 0.00422 D23 -0.00561 0.00006 0.00100 0.00152 0.00252 -0.00309 D24 -3.13710 -0.00005 -0.00016 0.00234 0.00218 -3.13492 D25 2.60886 0.00038 0.01986 0.02999 0.04984 2.65871 D26 0.42065 0.00177 0.01809 0.02688 0.04497 0.46562 D27 -1.59416 -0.00124 0.01293 0.02340 0.03633 -1.55783 D28 -0.54314 0.00049 0.02106 0.02913 0.05020 -0.49295 D29 -2.73135 0.00189 0.01929 0.02603 0.04532 -2.68603 D30 1.53702 -0.00113 0.01413 0.02255 0.03668 1.57370 D31 -1.29792 0.00032 0.01743 0.01521 0.03264 -1.26529 D32 0.74358 0.00090 0.01871 0.02195 0.04066 0.78424 D33 0.84876 -0.00071 0.01757 0.01588 0.03345 0.88221 D34 2.89026 -0.00013 0.01885 0.02262 0.04147 2.93173 D35 2.98738 0.00051 0.02000 0.02135 0.04134 3.02872 D36 -1.25431 0.00109 0.02128 0.02808 0.04936 -1.20494 D37 -0.70549 0.00065 -0.05330 -0.07571 -0.12905 -0.83454 D38 -2.90281 -0.00008 -0.05580 -0.08931 -0.14510 -3.04791 D39 1.49787 -0.00084 -0.05404 -0.07470 -0.12872 1.36915 D40 -2.80169 0.00082 -0.04873 -0.07228 -0.12105 -2.92274 D41 1.28417 0.00008 -0.05123 -0.08588 -0.13709 1.14708 D42 -0.59834 -0.00067 -0.04948 -0.07128 -0.12071 -0.71905 D43 1.36690 0.00138 -0.05112 -0.07450 -0.12567 1.24123 D44 -0.83043 0.00064 -0.05363 -0.08810 -0.14172 -0.97214 D45 -2.71293 -0.00011 -0.05187 -0.07349 -0.12533 -2.83827 D46 0.46533 0.00349 0.14200 0.01498 0.15722 0.62255 D47 -1.68867 0.00068 0.13525 0.01028 0.14545 -1.54322 D48 2.39055 0.00097 0.13620 0.01302 0.14906 2.53961 D49 -2.54298 0.00218 -0.01005 -0.00392 -0.01390 -2.55688 D50 -0.34296 0.00080 -0.01390 -0.01459 -0.02852 -0.37148 D51 1.89711 -0.00101 -0.02116 -0.01937 -0.04058 1.85653 Item Value Threshold Converged? Maximum Force 0.008561 0.002500 NO RMS Force 0.001391 0.001667 YES Maximum Displacement 0.325820 0.010000 NO RMS Displacement 0.073397 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487950 0.000000 3 H 2.488870 4.300926 0.000000 4 H 4.299253 2.472232 4.959004 0.000000 5 H 4.298946 4.958264 2.471523 4.296258 0.000000 6 H 5.847005 5.486616 4.676793 3.738892 2.398514 7 H 5.927020 4.639902 5.765965 2.513446 4.243262 8 H 7.109528 5.894823 6.611934 3.533446 4.630116 9 H 6.305354 4.764128 6.348390 2.541187 4.905333 10 H 6.830805 6.679436 5.643612 5.294123 3.913562 11 C 1.086566 2.155801 2.157845 3.401276 3.401739 12 C 2.156885 1.086789 3.398643 2.152844 3.871493 13 C 2.158462 3.399353 1.086660 3.872357 2.151046 14 C 3.405804 2.151199 3.873786 1.085225 3.397398 15 C 3.403331 3.871139 2.149760 3.396699 1.087127 16 C 3.897679 3.408831 3.409888 2.154518 2.155785 17 C 5.414549 4.698100 4.672210 2.755736 2.711494 18 N 6.141072 4.876848 5.831710 2.539136 4.081113 19 O 7.809946 7.045123 6.823477 4.922011 4.602034 20 O 6.340103 5.086251 6.173091 3.118426 4.687840 21 O 5.956109 5.736154 4.901979 4.372688 3.207248 22 P 6.396274 5.637845 5.613595 3.681811 3.647527 6 7 8 9 10 6 H 0.000000 7 H 2.541500 0.000000 8 H 2.370673 1.641860 0.000000 9 H 3.607856 3.105910 2.768015 0.000000 10 H 3.754823 5.535828 4.862226 3.926866 0.000000 11 C 4.783340 4.920888 6.044297 5.328633 5.929313 12 C 4.536993 4.072463 5.260511 4.339842 5.832142 13 C 3.995801 4.812153 5.718238 5.356777 5.180627 14 C 3.389080 2.826549 3.885537 3.108238 4.966243 15 C 2.622301 3.815387 4.487266 4.421536 4.187596 16 C 2.138648 2.629858 3.351299 3.159317 4.049289 17 C 1.101461 2.061157 2.053192 2.589961 3.564649 18 N 2.162842 1.019279 1.019609 2.292625 4.674706 19 O 2.918340 4.157684 2.872877 3.038645 2.627426 20 O 3.638331 3.781242 3.292709 0.978689 3.063489 21 O 3.106001 4.750087 4.293474 3.297038 0.972225 22 P 2.399992 3.540195 2.795708 2.123835 2.145297 11 12 13 14 15 11 C 0.000000 12 C 1.394300 0.000000 13 C 1.396979 2.411625 0.000000 14 C 2.420174 1.396224 2.787145 0.000000 15 C 2.418272 2.784372 1.393029 2.411439 0.000000 16 C 2.811116 2.428621 2.429073 1.400536 1.401770 17 C 4.328006 3.829729 3.811372 2.548452 2.522967 18 N 5.085894 4.249014 4.876972 2.874186 3.741625 19 O 6.753493 6.264158 6.123871 4.989962 4.817074 20 O 5.373831 4.566361 5.263037 3.425774 4.315052 21 O 5.020173 4.874759 4.332804 3.999157 3.322665 22 P 5.355428 4.854386 4.837354 3.643838 3.625692 16 17 18 19 20 16 C 0.000000 17 C 1.517081 0.000000 18 N 2.483757 1.477807 0.000000 19 O 4.096979 2.784373 3.192518 0.000000 20 O 3.254076 2.708396 2.887738 2.651876 0.000000 21 O 3.100988 2.770261 3.948512 2.612600 2.520668 22 P 2.831437 1.845662 2.600070 1.487679 1.620918 21 22 21 O 0.000000 22 P 1.616327 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.537010 -0.455160 0.690820 2 1 0 3.317662 1.566993 1.474391 3 1 0 3.401381 -2.060336 -0.835035 4 1 0 0.992124 1.976855 0.742396 5 1 0 1.078411 -1.643659 -1.568938 6 1 0 -0.680996 -0.050933 -1.916186 7 1 0 -0.207679 2.397473 -1.425775 8 1 0 -1.796394 1.983120 -1.427713 9 1 0 -1.440915 1.465421 1.268123 10 1 0 -2.017389 -2.378543 0.709644 11 6 0 3.515172 -0.273398 0.369208 12 6 0 2.831713 0.860385 0.806805 13 6 0 2.877247 -1.174416 -0.486812 14 6 0 1.518635 1.094257 0.393798 15 6 0 1.568922 -0.938300 -0.902820 16 6 0 0.874073 0.199406 -0.469498 17 6 0 -0.552908 0.426384 -0.931819 18 7 0 -0.915997 1.858889 -0.928642 19 8 0 -3.188267 -0.331844 -0.449423 20 8 0 -1.665688 0.550834 1.534280 21 8 0 -1.273694 -1.760588 0.608300 22 15 0 -1.836477 -0.309772 0.171355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6532747 0.5426466 0.4998948 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.8423529351 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598665452 A.U. after 12 cycles Convg = 0.8362D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002527646 RMS 0.000680825 Step number 26 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.80D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00204 0.00368 0.00760 0.00832 0.01307 Eigenvalues --- 0.01525 0.01904 0.01926 0.01967 0.01980 Eigenvalues --- 0.02002 0.02016 0.02020 0.02031 0.04415 Eigenvalues --- 0.05706 0.06043 0.06957 0.09628 0.10482 Eigenvalues --- 0.12035 0.14825 0.15914 0.15953 0.15997 Eigenvalues --- 0.16001 0.16005 0.16019 0.16151 0.16359 Eigenvalues --- 0.17573 0.18764 0.20236 0.21980 0.22012 Eigenvalues --- 0.23498 0.24436 0.26185 0.31681 0.33477 Eigenvalues --- 0.34750 0.40051 0.40119 0.41853 0.43316 Eigenvalues --- 0.43755 0.43916 0.43936 0.43951 0.43953 Eigenvalues --- 0.44000 0.44101 0.44382 0.44499 0.47298 Eigenvalues --- 0.52344 0.74501 0.77114 0.97907 1.00962 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.90477 0.09523 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.03371987 RMS(Int)= 0.00103882 Iteration 2 RMS(Cart)= 0.00113371 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05331 0.00000 0.00000 0.00012 0.00013 2.05344 R2 2.05373 -0.00001 0.00001 0.00012 0.00013 2.05386 R3 2.05349 0.00001 0.00001 0.00014 0.00015 2.05364 R4 2.05078 0.00014 0.00002 -0.00001 0.00001 2.05079 R5 2.05437 0.00013 -0.00004 -0.00008 -0.00012 2.05425 R6 2.08146 -0.00043 -0.00001 0.00078 0.00077 2.08223 R7 1.92616 -0.00007 0.00003 -0.00003 0.00001 1.92617 R8 1.92678 -0.00031 0.00010 0.00029 0.00040 1.92718 R9 1.84945 0.00096 0.00035 -0.00009 0.00026 1.84972 R10 1.83724 -0.00001 -0.00000 -0.00009 -0.00009 1.83715 R11 2.63484 0.00028 -0.00019 -0.00047 -0.00066 2.63419 R12 2.63991 -0.00020 0.00015 0.00047 0.00061 2.64052 R13 2.63848 -0.00021 0.00018 0.00055 0.00073 2.63921 R14 2.63244 0.00016 -0.00018 -0.00049 -0.00068 2.63177 R15 2.64663 0.00036 -0.00010 -0.00026 -0.00036 2.64627 R16 2.64896 -0.00014 0.00011 0.00019 0.00031 2.64927 R17 2.86687 -0.00032 0.00032 0.00138 0.00169 2.86856 R18 2.79265 0.00032 0.00009 -0.00201 -0.00191 2.79074 R19 3.48780 0.00218 -0.00098 -0.00629 -0.00727 3.48052 R20 2.81131 -0.00069 0.00013 0.00097 0.00110 2.81240 R21 3.06309 -0.00109 -0.00033 -0.00054 -0.00088 3.06221 R22 3.05442 0.00243 -0.00008 0.00089 0.00081 3.05523 A1 2.09915 -0.00006 0.00007 0.00020 0.00027 2.09941 A2 2.09777 -0.00002 -0.00004 -0.00030 -0.00034 2.09744 A3 2.08626 0.00008 -0.00003 0.00010 0.00007 2.08633 A4 2.09706 -0.00004 0.00010 0.00023 0.00033 2.09738 A5 2.08669 0.00002 -0.00008 -0.00025 -0.00033 2.08636 A6 2.09944 0.00001 -0.00002 0.00002 0.00000 2.09944 A7 2.09663 0.00007 -0.00007 -0.00020 -0.00027 2.09636 A8 2.08920 0.00001 -0.00002 0.00003 0.00001 2.08921 A9 2.09734 -0.00009 0.00009 0.00018 0.00027 2.09761 A10 2.09149 -0.00020 -0.00020 0.00108 0.00088 2.09237 A11 2.08789 0.00028 0.00018 -0.00057 -0.00039 2.08750 A12 2.10381 -0.00008 0.00001 -0.00051 -0.00050 2.10331 A13 2.09067 -0.00007 0.00007 0.00048 0.00055 2.09122 A14 2.08559 -0.00001 -0.00001 0.00004 0.00003 2.08562 A15 2.10692 0.00008 -0.00005 -0.00052 -0.00058 2.10634 A16 2.07258 -0.00001 0.00000 0.00073 0.00074 2.07332 A17 2.12368 0.00057 0.00004 -0.00192 -0.00188 2.12180 A18 2.08688 -0.00057 -0.00004 0.00120 0.00116 2.08805 A19 1.89325 0.00001 0.00019 0.00038 0.00057 1.89382 A20 1.97514 0.00069 -0.00051 -0.00135 -0.00187 1.97327 A21 1.85506 -0.00077 0.00112 -0.00013 0.00098 1.85605 A22 1.95571 -0.00108 0.00007 -0.00062 -0.00054 1.95516 A23 1.99580 0.00095 -0.00042 -0.00328 -0.00369 1.99211 A24 1.78695 0.00028 -0.00046 0.00504 0.00458 1.79153 A25 1.87227 0.00027 -0.00070 -0.00278 -0.00349 1.86878 A26 1.91815 -0.00073 0.00021 -0.00133 -0.00112 1.91703 A27 1.90626 0.00065 -0.00005 0.00008 0.00003 1.90628 A28 1.86679 -0.00107 -0.00276 -0.00706 -0.00982 1.85697 A29 1.90960 0.00014 -0.00039 -0.00272 -0.00311 1.90649 A30 1.96973 0.00174 0.00108 0.00849 0.00956 1.97929 A31 1.79008 -0.00130 -0.00345 -0.00455 -0.00799 1.78209 A32 1.85193 -0.00147 0.00111 -0.00513 -0.00402 1.84792 A33 2.04259 -0.00088 0.00017 -0.00735 -0.00715 2.03544 A34 1.99969 -0.00072 -0.00124 -0.00319 -0.00441 1.99528 A35 1.78501 0.00253 0.00231 0.01166 0.01395 1.79896 D1 -0.00274 0.00001 -0.00005 -0.00038 -0.00043 -0.00317 D2 -3.14155 -0.00002 -0.00001 -0.00009 -0.00010 3.14154 D3 3.13955 0.00006 -0.00033 -0.00165 -0.00198 3.13757 D4 0.00074 0.00003 -0.00029 -0.00136 -0.00165 -0.00091 D5 -0.00101 0.00002 -0.00007 -0.00014 -0.00020 -0.00122 D6 -3.13738 0.00003 -0.00018 -0.00098 -0.00116 -3.13854 D7 3.13989 -0.00003 0.00021 0.00113 0.00134 3.14123 D8 0.00352 -0.00003 0.00010 0.00029 0.00039 0.00391 D9 -0.00191 0.00007 -0.00050 -0.00237 -0.00287 -0.00478 D10 3.13811 -0.00001 0.00026 0.00213 0.00239 3.14050 D11 3.13691 0.00009 -0.00054 -0.00266 -0.00319 3.13372 D12 -0.00625 0.00001 0.00022 0.00184 0.00206 -0.00419 D13 0.00533 -0.00003 0.00011 0.00017 0.00028 0.00561 D14 -3.13872 -0.00002 0.00006 -0.00053 -0.00047 -3.13919 D15 -3.14146 -0.00004 0.00022 0.00101 0.00123 -3.14023 D16 -0.00233 -0.00003 0.00017 0.00031 0.00048 -0.00185 D17 -3.13580 -0.00015 0.00080 0.00327 0.00407 -3.13173 D18 -0.00419 -0.00003 0.00077 0.00554 0.00630 0.00212 D19 0.00736 -0.00006 0.00005 -0.00122 -0.00118 0.00618 D20 3.13897 0.00005 0.00001 0.00105 0.00106 3.14003 D21 3.13605 0.00008 -0.00029 -0.00054 -0.00083 3.13521 D22 0.00422 -0.00003 -0.00026 -0.00275 -0.00301 0.00121 D23 -0.00309 0.00007 -0.00024 0.00015 -0.00009 -0.00318 D24 -3.13492 -0.00004 -0.00021 -0.00205 -0.00226 -3.13718 D25 2.65871 0.00020 -0.00475 -0.00337 -0.00811 2.65059 D26 0.46562 0.00006 -0.00428 -0.00147 -0.00575 0.45988 D27 -1.55783 -0.00018 -0.00346 -0.00532 -0.00878 -1.56661 D28 -0.49295 0.00031 -0.00478 -0.00108 -0.00586 -0.49881 D29 -2.68603 0.00018 -0.00432 0.00082 -0.00350 -2.68953 D30 1.57370 -0.00006 -0.00349 -0.00303 -0.00653 1.56718 D31 -1.26529 0.00000 -0.00311 0.00074 -0.00237 -1.26765 D32 0.78424 0.00029 -0.00387 -0.00335 -0.00722 0.77701 D33 0.88221 -0.00029 -0.00319 -0.00027 -0.00345 0.87876 D34 2.93173 -0.00001 -0.00395 -0.00436 -0.00831 2.92342 D35 3.02872 0.00046 -0.00394 -0.00137 -0.00530 3.02342 D36 -1.20494 0.00074 -0.00470 -0.00546 -0.01016 -1.21510 D37 -0.83454 0.00023 0.01229 0.02439 0.03668 -0.79787 D38 -3.04791 0.00119 0.01382 0.03160 0.04543 -3.00248 D39 1.36915 -0.00062 0.01226 0.02223 0.03447 1.40361 D40 -2.92274 0.00018 0.01153 0.02596 0.03748 -2.88526 D41 1.14708 0.00114 0.01305 0.03317 0.04624 1.19331 D42 -0.71905 -0.00066 0.01149 0.02379 0.03527 -0.68377 D43 1.24123 0.00080 0.01197 0.02512 0.03708 1.27831 D44 -0.97214 0.00176 0.01349 0.03232 0.04584 -0.92630 D45 -2.83827 -0.00004 0.01193 0.02295 0.03488 -2.80339 D46 0.62255 0.00180 -0.01497 0.09911 0.08416 0.70671 D47 -1.54322 0.00112 -0.01385 0.09626 0.08238 -1.46084 D48 2.53961 0.00062 -0.01419 0.09588 0.08169 2.62130 D49 -2.55688 0.00013 0.00132 0.01354 0.01485 -2.54203 D50 -0.37148 0.00076 0.00272 0.01843 0.02114 -0.35034 D51 1.85653 0.00107 0.00386 0.01582 0.01970 1.87624 Item Value Threshold Converged? Maximum Force 0.002528 0.002500 NO RMS Force 0.000681 0.001667 YES Maximum Displacement 0.215166 0.010000 NO RMS Displacement 0.033694 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.488227 0.000000 3 H 2.488694 4.301071 0.000000 4 H 4.299970 2.473176 4.959172 0.000000 5 H 4.299077 4.958644 2.471696 4.296103 0.000000 6 H 5.848701 5.486029 4.681137 3.735965 2.405161 7 H 5.920084 4.629708 5.763986 2.502453 4.245877 8 H 7.106447 5.890594 6.611117 3.528886 4.631672 9 H 6.440092 4.899072 6.454394 2.645355 4.965863 10 H 6.779633 6.636167 5.594321 5.263804 3.875975 11 C 1.086633 2.155743 2.158035 3.401594 3.402048 12 C 2.156788 1.086858 3.398573 2.153735 3.871809 13 C 2.158605 3.399608 1.086738 3.872448 2.151004 14 C 3.406062 2.151398 3.873964 1.085231 3.397676 15 C 3.403315 3.871587 2.149508 3.396931 1.087062 16 C 3.897263 3.408646 3.409561 2.154115 2.155898 17 C 5.415063 4.697637 4.673704 2.753494 2.713605 18 N 6.138637 4.872639 5.831730 2.533481 4.083386 19 O 7.801130 7.054445 6.798832 4.941596 4.573145 20 O 6.375231 5.110709 6.205051 3.119186 4.704295 21 O 5.913888 5.691308 4.871977 4.335818 3.191984 22 P 6.390511 5.635239 5.604728 3.679685 3.636557 6 7 8 9 10 6 H 0.000000 7 H 2.539413 0.000000 8 H 2.366251 1.639922 0.000000 9 H 3.599144 3.083748 2.681755 0.000000 10 H 3.754756 5.525570 4.875001 3.942881 0.000000 11 C 4.784920 4.913980 6.041306 5.456993 5.880786 12 C 4.537114 4.063532 5.257035 4.471134 5.788802 13 C 3.998909 4.808561 5.716620 5.465992 5.132512 14 C 3.388009 2.816784 3.881888 3.223435 4.931192 15 C 2.626619 3.814635 4.487314 4.506505 4.146145 16 C 2.140155 2.626560 3.350560 3.241392 4.016020 17 C 1.101870 2.059494 2.052470 2.600967 3.553025 18 N 2.160973 1.019284 1.019818 2.251130 4.669779 19 O 2.913944 4.189022 2.919680 2.991661 2.616414 20 O 3.627019 3.745807 3.250605 0.978827 3.084123 21 O 3.117515 4.736435 4.301415 3.323688 0.972176 22 P 2.397615 3.539202 2.803828 2.116473 2.143500 11 12 13 14 15 11 C 0.000000 12 C 1.393951 0.000000 13 C 1.397303 2.411653 0.000000 14 C 2.420210 1.396611 2.787242 0.000000 15 C 2.418429 2.784754 1.392671 2.411945 0.000000 16 C 2.810631 2.428447 2.428505 1.400347 1.401934 17 C 4.328452 3.829712 3.812335 2.547743 2.524744 18 N 5.083431 4.245643 4.876094 2.870132 3.742394 19 O 6.745874 6.268240 6.106145 4.999314 4.799236 20 O 5.405761 4.592296 5.292856 3.441204 4.336258 21 O 4.979307 4.832200 4.298702 3.962040 3.295320 22 P 5.349673 4.850875 4.829286 3.641108 3.617026 16 17 18 19 20 16 C 0.000000 17 C 1.517977 0.000000 18 N 2.483216 1.476795 0.000000 19 O 4.095138 2.790138 3.225557 0.000000 20 O 3.265748 2.696304 2.849297 2.646151 0.000000 21 O 3.071805 2.763249 3.939709 2.609749 2.534751 22 P 2.825471 1.841814 2.600819 1.488260 1.620454 21 22 21 O 0.000000 22 P 1.616757 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.536204 -0.447831 0.692376 2 1 0 3.315671 1.577893 1.465689 3 1 0 3.400114 -2.063524 -0.821704 4 1 0 0.987948 1.980734 0.733552 5 1 0 1.075581 -1.653882 -1.555201 6 1 0 -0.683404 -0.053876 -1.916802 7 1 0 -0.206583 2.391734 -1.426644 8 1 0 -1.793918 1.979924 -1.437682 9 1 0 -1.575569 1.518961 1.195120 10 1 0 -1.962572 -2.378396 0.739987 11 6 0 3.514087 -0.268149 0.370251 12 6 0 2.830302 0.867336 0.801771 13 6 0 2.875687 -1.175404 -0.479331 14 6 0 1.516634 1.098339 0.387724 15 6 0 1.566958 -0.943470 -0.895225 16 6 0 0.872146 0.196945 -0.468487 17 6 0 -0.555554 0.423252 -0.931855 18 7 0 -0.917559 1.854991 -0.931307 19 8 0 -3.180152 -0.393651 -0.453290 20 8 0 -1.700130 0.598261 1.503176 21 8 0 -1.234325 -1.741249 0.646040 22 15 0 -1.831684 -0.315777 0.171598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6548891 0.5441538 0.5001006 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 843.2557091556 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.598916372 A.U. after 12 cycles Convg = 0.5858D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003851079 RMS 0.000531737 Step number 27 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.79D-01 RLast= 1.92D-01 DXMaxT set to 5.77D-01 Eigenvalues --- 0.00179 0.00355 0.00702 0.00807 0.01344 Eigenvalues --- 0.01508 0.01901 0.01932 0.01969 0.01974 Eigenvalues --- 0.02002 0.02016 0.02020 0.02028 0.04398 Eigenvalues --- 0.05720 0.06006 0.07035 0.09588 0.11425 Eigenvalues --- 0.12098 0.14819 0.15872 0.15959 0.15996 Eigenvalues --- 0.16001 0.16005 0.16017 0.16154 0.16360 Eigenvalues --- 0.17245 0.18394 0.20515 0.22010 0.22024 Eigenvalues --- 0.22964 0.23518 0.25493 0.30704 0.33340 Eigenvalues --- 0.34681 0.39202 0.40053 0.40139 0.43195 Eigenvalues --- 0.43701 0.43908 0.43936 0.43951 0.43952 Eigenvalues --- 0.43994 0.44038 0.44367 0.44487 0.45285 Eigenvalues --- 0.50927 0.74150 0.76421 0.96219 1.00117 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.85310 0.12668 0.02022 Cosine: 1.000 > 0.840 Length: 0.992 GDIIS step was calculated using 3 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02162332 RMS(Int)= 0.00070163 Iteration 2 RMS(Cart)= 0.00076466 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05344 -0.00003 -0.00002 0.00000 -0.00002 2.05342 R2 2.05386 -0.00006 -0.00002 -0.00001 -0.00003 2.05383 R3 2.05364 -0.00003 -0.00002 0.00003 0.00001 2.05365 R4 2.05079 -0.00000 0.00000 -0.00012 -0.00011 2.05067 R5 2.05425 0.00018 0.00001 0.00019 0.00020 2.05445 R6 2.08223 -0.00071 -0.00012 -0.00137 -0.00148 2.08075 R7 1.92617 -0.00005 0.00001 -0.00002 -0.00002 1.92615 R8 1.92718 -0.00020 -0.00004 -0.00000 -0.00004 1.92714 R9 1.84972 0.00143 0.00004 0.00477 0.00480 1.85452 R10 1.83715 0.00007 0.00001 -0.00051 -0.00050 1.83665 R11 2.63419 0.00048 0.00006 0.00019 0.00024 2.63443 R12 2.64052 -0.00036 -0.00006 -0.00017 -0.00023 2.64029 R13 2.63921 -0.00040 -0.00007 -0.00018 -0.00025 2.63896 R14 2.63177 0.00035 0.00006 0.00026 0.00032 2.63208 R15 2.64627 0.00028 0.00003 -0.00002 0.00002 2.64629 R16 2.64927 -0.00027 -0.00002 -0.00025 -0.00027 2.64900 R17 2.86856 -0.00065 -0.00018 -0.00073 -0.00091 2.86765 R18 2.79074 0.00165 0.00030 0.00322 0.00353 2.79426 R19 3.48052 0.00385 0.00086 0.01080 0.01166 3.49218 R20 2.81240 -0.00094 -0.00013 -0.00031 -0.00045 2.81196 R21 3.06221 -0.00090 0.00006 -0.00222 -0.00217 3.06005 R22 3.05523 0.00141 -0.00014 0.00282 0.00268 3.05791 A1 2.09941 -0.00006 -0.00002 -0.00003 -0.00005 2.09936 A2 2.09744 -0.00001 0.00004 -0.00009 -0.00005 2.09739 A3 2.08633 0.00007 -0.00002 0.00011 0.00010 2.08643 A4 2.09738 -0.00007 -0.00003 0.00012 0.00010 2.09748 A5 2.08636 0.00003 0.00003 -0.00005 -0.00002 2.08633 A6 2.09944 0.00004 -0.00000 -0.00007 -0.00008 2.09936 A7 2.09636 0.00011 0.00003 -0.00002 0.00001 2.09636 A8 2.08921 0.00006 -0.00000 0.00015 0.00015 2.08936 A9 2.09761 -0.00017 -0.00002 -0.00014 -0.00016 2.09745 A10 2.09237 -0.00014 -0.00017 -0.00060 -0.00077 2.09160 A11 2.08750 0.00022 0.00010 0.00061 0.00071 2.08821 A12 2.10331 -0.00008 0.00008 -0.00002 0.00006 2.10337 A13 2.09122 -0.00012 -0.00007 -0.00016 -0.00023 2.09099 A14 2.08562 0.00002 -0.00001 0.00017 0.00017 2.08579 A15 2.10634 0.00010 0.00007 -0.00001 0.00006 2.10640 A16 2.07332 0.00004 -0.00011 0.00011 0.00000 2.07332 A17 2.12180 0.00057 0.00028 0.00007 0.00036 2.12215 A18 2.08805 -0.00061 -0.00018 -0.00018 -0.00036 2.08768 A19 1.89382 -0.00005 -0.00004 0.00125 0.00120 1.89502 A20 1.97327 0.00016 0.00017 -0.00419 -0.00402 1.96925 A21 1.85605 -0.00035 0.00009 -0.00324 -0.00314 1.85290 A22 1.95516 -0.00045 0.00009 -0.00164 -0.00156 1.95361 A23 1.99211 0.00078 0.00045 0.00080 0.00125 1.99336 A24 1.79153 -0.00006 -0.00077 0.00696 0.00619 1.79772 A25 1.86878 0.00024 0.00036 0.00091 0.00127 1.87006 A26 1.91703 -0.00042 0.00021 -0.00010 0.00011 1.91714 A27 1.90628 0.00025 -0.00002 0.00175 0.00174 1.90802 A28 1.85697 -0.00036 0.00086 -0.00344 -0.00258 1.85439 A29 1.90649 -0.00008 0.00037 -0.00713 -0.00675 1.89974 A30 1.97929 -0.00028 -0.00118 0.00107 -0.00010 1.97919 A31 1.78209 -0.00041 0.00044 -0.00584 -0.00539 1.77670 A32 1.84792 0.00043 0.00082 0.00430 0.00512 1.85304 A33 2.03544 0.00063 0.00109 0.00749 0.00858 2.04401 A34 1.99528 -0.00008 0.00038 -0.00597 -0.00558 1.98970 A35 1.79896 -0.00031 -0.00156 -0.00122 -0.00277 1.79619 D1 -0.00317 -0.00001 0.00005 -0.00030 -0.00025 -0.00342 D2 3.14154 -0.00001 0.00001 0.00009 0.00010 -3.14155 D3 3.13757 0.00005 0.00022 -0.00059 -0.00037 3.13720 D4 -0.00091 0.00005 0.00018 -0.00020 -0.00002 -0.00093 D5 -0.00122 0.00001 0.00002 0.00042 0.00044 -0.00078 D6 -3.13854 0.00004 0.00013 0.00046 0.00059 -3.13795 D7 3.14123 -0.00005 -0.00015 0.00071 0.00056 -3.14139 D8 0.00391 -0.00002 -0.00004 0.00075 0.00072 0.00462 D9 -0.00478 0.00002 0.00032 -0.00251 -0.00219 -0.00698 D10 3.14050 -0.00005 -0.00030 -0.00072 -0.00101 3.13948 D11 3.13372 0.00002 0.00036 -0.00290 -0.00254 3.13118 D12 -0.00419 -0.00005 -0.00026 -0.00110 -0.00136 -0.00555 D13 0.00561 -0.00004 -0.00002 -0.00148 -0.00150 0.00412 D14 -3.13919 0.00001 0.00008 0.00003 0.00012 -3.13907 D15 -3.14023 -0.00008 -0.00013 -0.00152 -0.00165 3.14130 D16 -0.00185 -0.00002 -0.00003 -0.00000 -0.00004 -0.00188 D17 -3.13173 -0.00005 -0.00043 0.00362 0.00319 -3.12854 D18 0.00212 0.00001 -0.00076 0.00304 0.00228 0.00440 D19 0.00618 0.00001 0.00018 0.00183 0.00201 0.00820 D20 3.14003 0.00008 -0.00015 0.00125 0.00110 3.14113 D21 3.13521 0.00008 0.00006 0.00023 0.00029 3.13550 D22 0.00121 0.00001 0.00039 0.00079 0.00118 0.00239 D23 -0.00318 0.00002 -0.00004 -0.00128 -0.00132 -0.00450 D24 -3.13718 -0.00005 0.00029 -0.00071 -0.00043 -3.13761 D25 2.65059 0.00021 0.00018 0.01687 0.01706 2.66765 D26 0.45988 0.00035 -0.00006 0.02249 0.02242 0.48230 D27 -1.56661 0.00022 0.00056 0.01415 0.01471 -1.55190 D28 -0.49881 0.00028 -0.00015 0.01629 0.01614 -0.48267 D29 -2.68953 0.00042 -0.00040 0.02191 0.02151 -2.66802 D30 1.56718 0.00029 0.00022 0.01357 0.01379 1.58097 D31 -1.26765 -0.00015 -0.00031 -0.00873 -0.00905 -1.27670 D32 0.77701 0.00004 0.00024 -0.00666 -0.00642 0.77059 D33 0.87876 -0.00043 -0.00017 -0.01151 -0.01168 0.86708 D34 2.92342 -0.00024 0.00038 -0.00944 -0.00905 2.91437 D35 3.02342 0.00023 -0.00006 -0.00705 -0.00710 3.01631 D36 -1.21510 0.00042 0.00049 -0.00498 -0.00448 -1.21958 D37 -0.79787 0.00009 -0.00278 0.03698 0.03421 -0.76366 D38 -3.00248 -0.00024 -0.00374 0.03116 0.02741 -2.97507 D39 1.40361 0.00011 -0.00246 0.03327 0.03081 1.43442 D40 -2.88526 -0.00007 -0.00306 0.03717 0.03411 -2.85114 D41 1.19331 -0.00040 -0.00402 0.03134 0.02732 1.22063 D42 -0.68377 -0.00005 -0.00274 0.03345 0.03071 -0.65306 D43 1.27831 0.00009 -0.00291 0.03412 0.03121 1.30952 D44 -0.92630 -0.00024 -0.00387 0.02829 0.02442 -0.90189 D45 -2.80339 0.00012 -0.00259 0.03040 0.02781 -2.77558 D46 0.70671 -0.00030 -0.01554 -0.03349 -0.04904 0.65766 D47 -1.46084 -0.00001 -0.01504 -0.03495 -0.04999 -1.51082 D48 2.62130 -0.00007 -0.01501 -0.03114 -0.04614 2.57516 D49 -2.54203 0.00034 -0.00190 0.08702 0.08512 -2.45691 D50 -0.35034 0.00025 -0.00253 0.08764 0.08511 -0.26523 D51 1.87624 0.00076 -0.00207 0.09242 0.09035 1.96659 Item Value Threshold Converged? Maximum Force 0.003851 0.002500 NO RMS Force 0.000532 0.001667 YES Maximum Displacement 0.079326 0.010000 NO RMS Displacement 0.021662 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.488386 0.000000 3 H 2.488533 4.301137 0.000000 4 H 4.299438 2.472259 4.959125 0.000000 5 H 4.299027 4.958690 2.471843 4.296489 0.000000 6 H 5.848423 5.488800 4.677703 3.741368 2.398109 7 H 5.910369 4.632361 5.747454 2.521471 4.229364 8 H 7.104232 5.894586 6.604624 3.540054 4.624028 9 H 6.437701 4.887122 6.454221 2.612354 4.960676 10 H 6.760414 6.611259 5.582344 5.237260 3.868406 11 C 1.086625 2.155904 2.157932 3.401208 3.401997 12 C 2.156865 1.086842 3.398653 2.153093 3.871871 13 C 2.158459 3.399662 1.086743 3.872396 2.151104 14 C 3.405972 2.151252 3.873995 1.085170 3.397740 15 C 3.403271 3.871523 2.149754 3.397006 1.087170 16 C 3.897172 3.408555 3.409651 2.154508 2.155960 17 C 5.414485 4.697314 4.673142 2.754313 2.712940 18 N 6.137243 4.876600 5.826678 2.544964 4.077009 19 O 7.797646 7.058482 6.789020 4.950801 4.562975 20 O 6.408095 5.122440 6.246129 3.105056 4.738030 21 O 5.904544 5.656481 4.896901 4.297506 3.242876 22 P 6.396439 5.631873 5.618824 3.670319 3.655253 6 7 8 9 10 6 H 0.000000 7 H 2.540857 0.000000 8 H 2.363668 1.640670 0.000000 9 H 3.569492 3.049868 2.655259 0.000000 10 H 3.729811 5.518408 4.881589 3.965517 0.000000 11 C 4.784687 4.904961 6.039477 5.451949 5.860855 12 C 4.538968 4.062190 5.259094 4.459573 5.765270 13 C 3.996594 4.794869 5.712001 5.462495 5.116767 14 C 3.390767 2.821021 3.886360 3.202570 4.906940 15 C 2.622969 3.801226 4.482336 4.498710 4.131109 16 C 2.140043 2.621721 3.350461 3.223605 3.996459 17 C 1.101085 2.061214 2.055307 2.573525 3.537276 18 N 2.159221 1.019275 1.019797 2.219004 4.669117 19 O 2.904226 4.218793 2.961727 3.017935 2.592129 20 O 3.621517 3.737037 3.237590 0.981370 3.117579 21 O 3.142275 4.743616 4.321591 3.312217 0.971914 22 P 2.400066 3.550566 2.820842 2.115313 2.139914 11 12 13 14 15 11 C 0.000000 12 C 1.394080 0.000000 13 C 1.397179 2.411726 0.000000 14 C 2.420153 1.396478 2.787268 0.000000 15 C 2.418357 2.784706 1.392838 2.411829 0.000000 16 C 2.810550 2.428380 2.428570 1.400355 1.401790 17 C 4.327883 3.829324 3.811778 2.547577 2.523932 18 N 5.082260 4.247890 4.872448 2.874751 3.738099 19 O 6.742934 6.270113 6.099347 5.003599 4.792578 20 O 5.436276 4.610026 5.328934 3.448240 4.367220 21 O 4.971360 4.807565 4.312744 3.937034 3.320103 22 P 5.355552 4.850862 4.840674 3.638844 3.630031 16 17 18 19 20 16 C 0.000000 17 C 1.517494 0.000000 18 N 2.483047 1.478661 0.000000 19 O 4.095559 2.795241 3.256694 0.000000 20 O 3.281862 2.694595 2.839840 2.651922 0.000000 21 O 3.073488 2.774749 3.949271 2.606065 2.532170 22 P 2.831594 1.847983 2.613625 1.488024 1.619308 21 22 21 O 0.000000 22 P 1.618177 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.537565 -0.449338 0.694034 2 1 0 3.307311 1.562103 1.489423 3 1 0 3.410878 -2.051445 -0.841097 4 1 0 0.979572 1.963451 0.759618 5 1 0 1.086988 -1.640790 -1.576559 6 1 0 -0.681975 -0.057381 -1.914954 7 1 0 -0.190483 2.388480 -1.433129 8 1 0 -1.780529 1.984770 -1.456995 9 1 0 -1.568096 1.539417 1.152015 10 1 0 -1.939985 -2.384312 0.714550 11 6 0 3.515401 -0.269828 0.371993 12 6 0 2.826235 0.857791 0.815825 13 6 0 2.882380 -1.169327 -0.489573 14 6 0 1.512581 1.088463 0.401999 15 6 0 1.573663 -0.937043 -0.905868 16 6 0 0.873874 0.195725 -0.467523 17 6 0 -0.552857 0.422167 -0.932228 18 7 0 -0.909078 1.857238 -0.942898 19 8 0 -3.172682 -0.435927 -0.470097 20 8 0 -1.729560 0.629750 1.482957 21 8 0 -1.227941 -1.723145 0.692927 22 15 0 -1.836260 -0.316582 0.173290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6498695 0.5425829 0.4998078 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 842.6447898626 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599108019 A.U. after 12 cycles Convg = 0.8918D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001926917 RMS 0.000351935 Step number 28 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 2.02D-01 DXMaxT set to 6.05D-01 Eigenvalues --- 0.00124 0.00374 0.00463 0.00770 0.01349 Eigenvalues --- 0.01500 0.01896 0.01933 0.01963 0.01973 Eigenvalues --- 0.02003 0.02016 0.02019 0.02023 0.04359 Eigenvalues --- 0.05767 0.06240 0.07066 0.09718 0.11008 Eigenvalues --- 0.12205 0.14870 0.15611 0.15956 0.15996 Eigenvalues --- 0.16001 0.16006 0.16015 0.16157 0.16378 Eigenvalues --- 0.17565 0.18325 0.20260 0.22010 0.22011 Eigenvalues --- 0.23352 0.23602 0.25478 0.30911 0.33398 Eigenvalues --- 0.34612 0.39957 0.40077 0.40786 0.43240 Eigenvalues --- 0.43781 0.43895 0.43936 0.43951 0.43952 Eigenvalues --- 0.43987 0.44101 0.44378 0.44549 0.44719 Eigenvalues --- 0.50610 0.74384 0.78629 0.95346 0.99833 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.33721 -2.96038 0.21420 0.08329 1.32567 Cosine: 0.782 > 0.500 Length: 0.988 GDIIS step was calculated using 5 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.04650079 RMS(Int)= 0.00098310 Iteration 2 RMS(Cart)= 0.00136875 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05342 -0.00003 0.00007 -0.00021 -0.00013 2.05329 R2 2.05383 -0.00006 0.00005 -0.00028 -0.00023 2.05361 R3 2.05365 -0.00003 0.00008 -0.00023 -0.00016 2.05349 R4 2.05067 0.00006 -0.00015 0.00001 -0.00014 2.05053 R5 2.05445 0.00014 0.00033 0.00013 0.00046 2.05491 R6 2.08075 -0.00037 -0.00113 -0.00014 -0.00127 2.07948 R7 1.92615 -0.00013 -0.00011 -0.00052 -0.00063 1.92552 R8 1.92714 -0.00022 -0.00018 -0.00050 -0.00068 1.92646 R9 1.85452 0.00006 0.00383 -0.00130 0.00253 1.85705 R10 1.83665 0.00031 -0.00064 0.00059 -0.00005 1.83660 R11 2.63443 0.00043 0.00060 0.00100 0.00160 2.63603 R12 2.64029 -0.00031 -0.00051 -0.00066 -0.00116 2.63912 R13 2.63896 -0.00034 -0.00059 -0.00076 -0.00135 2.63762 R14 2.63208 0.00027 0.00066 0.00071 0.00137 2.63345 R15 2.64629 0.00037 0.00004 0.00142 0.00146 2.64775 R16 2.64900 -0.00020 -0.00054 -0.00050 -0.00104 2.64796 R17 2.86765 -0.00068 -0.00122 -0.00268 -0.00390 2.86375 R18 2.79426 0.00058 0.00279 -0.00034 0.00246 2.79672 R19 3.49218 0.00193 0.01251 0.00052 0.01303 3.50521 R20 2.81196 -0.00077 -0.00050 -0.00075 -0.00126 2.81070 R21 3.06005 -0.00097 -0.00169 -0.00152 -0.00322 3.05683 R22 3.05791 0.00094 0.00328 -0.00052 0.00276 3.06067 A1 2.09936 -0.00006 -0.00015 -0.00042 -0.00057 2.09879 A2 2.09739 -0.00001 0.00002 0.00003 0.00005 2.09744 A3 2.08643 0.00007 0.00013 0.00040 0.00052 2.08696 A4 2.09748 -0.00009 -0.00013 -0.00058 -0.00071 2.09678 A5 2.08633 0.00004 0.00011 0.00039 0.00050 2.08683 A6 2.09936 0.00005 0.00002 0.00019 0.00021 2.09957 A7 2.09636 0.00011 0.00014 0.00049 0.00063 2.09700 A8 2.08936 0.00004 0.00016 0.00022 0.00038 2.08974 A9 2.09745 -0.00015 -0.00030 -0.00071 -0.00101 2.09644 A10 2.09160 -0.00008 0.00033 -0.00036 -0.00004 2.09156 A11 2.08821 0.00018 -0.00023 0.00073 0.00049 2.08870 A12 2.10337 -0.00009 -0.00011 -0.00033 -0.00044 2.10293 A13 2.09099 -0.00011 -0.00027 -0.00058 -0.00084 2.09015 A14 2.08579 -0.00002 0.00023 -0.00014 0.00009 2.08588 A15 2.10640 0.00013 0.00004 0.00072 0.00076 2.10716 A16 2.07332 -0.00001 0.00021 -0.00023 -0.00002 2.07329 A17 2.12215 0.00052 -0.00035 0.00094 0.00059 2.12274 A18 2.08768 -0.00051 0.00013 -0.00067 -0.00054 2.08714 A19 1.89502 -0.00023 0.00061 0.00120 0.00182 1.89684 A20 1.96925 0.00052 -0.00325 0.00732 0.00409 1.97334 A21 1.85290 -0.00012 -0.00530 -0.00158 -0.00687 1.84603 A22 1.95361 -0.00019 -0.00108 -0.00336 -0.00445 1.94916 A23 1.99336 0.00086 0.00138 0.00189 0.00327 1.99663 A24 1.79772 -0.00080 0.00755 -0.00534 0.00221 1.79994 A25 1.87006 0.00023 0.00237 0.00100 0.00337 1.87343 A26 1.91714 -0.00046 0.00036 -0.00511 -0.00475 1.91239 A27 1.90802 0.00014 0.00196 -0.00048 0.00148 1.90951 A28 1.85439 -0.00047 0.00391 0.00287 0.00678 1.86117 A29 1.89974 0.00013 -0.00518 -0.00035 -0.00553 1.89421 A30 1.97919 -0.00012 -0.00079 -0.00276 -0.00356 1.97562 A31 1.77670 -0.00066 0.00041 0.00401 0.00442 1.78113 A32 1.85304 0.00042 0.00197 0.00254 0.00451 1.85755 A33 2.04401 0.00032 0.00722 -0.00133 0.00589 2.04990 A34 1.98970 -0.00006 -0.00375 0.00276 -0.00097 1.98873 A35 1.79619 0.00008 -0.00516 -0.00495 -0.01014 1.78605 D1 -0.00342 -0.00001 -0.00026 0.00042 0.00017 -0.00325 D2 -3.14155 -0.00002 0.00024 -0.00155 -0.00131 3.14033 D3 3.13720 0.00006 -0.00072 0.00505 0.00433 3.14153 D4 -0.00093 0.00005 -0.00022 0.00308 0.00286 0.00192 D5 -0.00078 0.00001 0.00018 0.00099 0.00116 0.00038 D6 -3.13795 0.00004 0.00055 0.00193 0.00249 -3.13546 D7 -3.14139 -0.00006 0.00064 -0.00364 -0.00300 3.13879 D8 0.00462 -0.00003 0.00102 -0.00269 -0.00167 0.00295 D9 -0.00698 0.00006 -0.00235 0.00673 0.00438 -0.00260 D10 3.13948 -0.00003 -0.00118 -0.00081 -0.00199 3.13750 D11 3.13118 0.00008 -0.00285 0.00868 0.00584 3.13701 D12 -0.00555 -0.00001 -0.00167 0.00115 -0.00052 -0.00607 D13 0.00412 -0.00003 -0.00176 -0.00088 -0.00263 0.00148 D14 -3.13907 0.00001 0.00045 -0.00099 -0.00054 -3.13961 D15 3.14130 -0.00005 -0.00213 -0.00182 -0.00395 3.13735 D16 -0.00188 -0.00002 0.00008 -0.00194 -0.00185 -0.00374 D17 -3.12854 -0.00013 0.00390 -0.01320 -0.00930 -3.13784 D18 0.00440 -0.00005 0.00242 -0.00675 -0.00432 0.00008 D19 0.00820 -0.00004 0.00273 -0.00568 -0.00295 0.00525 D20 3.14113 0.00004 0.00125 0.00077 0.00203 -3.14002 D21 3.13550 0.00009 0.00026 0.00597 0.00623 -3.14145 D22 0.00239 0.00001 0.00171 -0.00036 0.00135 0.00375 D23 -0.00450 0.00005 -0.00194 0.00608 0.00414 -0.00036 D24 -3.13761 -0.00003 -0.00049 -0.00025 -0.00074 -3.13835 D25 2.66765 0.00026 0.02988 0.03888 0.06876 2.73641 D26 0.48230 -0.00010 0.03436 0.03094 0.06529 0.54759 D27 -1.55190 0.00048 0.02448 0.03890 0.06338 -1.48852 D28 -0.48267 0.00034 0.02839 0.04539 0.07378 -0.40889 D29 -2.66802 -0.00003 0.03287 0.03745 0.07031 -2.59771 D30 1.58097 0.00056 0.02299 0.04541 0.06840 1.64937 D31 -1.27670 -0.00018 0.00206 -0.01761 -0.01555 -1.29225 D32 0.77059 -0.00008 0.00628 -0.01964 -0.01336 0.75723 D33 0.86708 -0.00024 -0.00041 -0.01308 -0.01348 0.85360 D34 2.91437 -0.00014 0.00382 -0.01511 -0.01129 2.90308 D35 3.01631 0.00019 0.00543 -0.01598 -0.01055 3.00576 D36 -1.21958 0.00029 0.00966 -0.01801 -0.00836 -1.22794 D37 -0.76366 -0.00011 -0.00406 0.01954 0.01547 -0.74819 D38 -2.97507 0.00002 -0.01283 0.02000 0.00720 -2.96787 D39 1.43442 0.00004 -0.00791 0.02311 0.01518 1.44960 D40 -2.85114 -0.00025 -0.00203 0.01801 0.01598 -2.83517 D41 1.22063 -0.00012 -0.01080 0.01847 0.00771 1.22834 D42 -0.65306 -0.00009 -0.00588 0.02158 0.01569 -0.63737 D43 1.30952 0.00005 -0.00649 0.02466 0.01816 1.32768 D44 -0.90189 0.00018 -0.01525 0.02512 0.00988 -0.89201 D45 -2.77558 0.00021 -0.01034 0.02823 0.01787 -2.75772 D46 0.65766 -0.00024 0.03486 -0.00752 0.02736 0.68503 D47 -1.51082 0.00023 0.03125 -0.00626 0.02495 -1.48588 D48 2.57516 0.00003 0.03549 -0.00503 0.03047 2.60563 D49 -2.45691 0.00009 0.07685 0.03704 0.11388 -2.34303 D50 -0.26523 0.00021 0.07478 0.03727 0.11204 -0.15319 D51 1.96659 0.00065 0.07768 0.03367 0.11138 2.07797 Item Value Threshold Converged? Maximum Force 0.001927 0.002500 YES RMS Force 0.000352 0.001667 YES Maximum Displacement 0.165804 0.010000 NO RMS Displacement 0.046553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487935 0.000000 3 H 2.488475 4.301210 0.000000 4 H 4.299141 2.471879 4.960072 0.000000 5 H 4.298668 4.958391 2.472204 4.297177 0.000000 6 H 5.846138 5.499411 4.661363 3.758871 2.366838 7 H 5.886768 4.655821 5.690542 2.586719 4.164042 8 H 7.095393 5.906509 6.579958 3.567765 4.593292 9 H 6.490688 4.902703 6.530003 2.594323 5.033499 10 H 6.750547 6.551472 5.629304 5.161354 3.934640 11 C 1.086554 2.156139 2.157693 3.401480 3.401378 12 C 2.157220 1.086723 3.399393 2.152367 3.871686 13 C 2.157873 3.399629 1.086661 3.873424 2.151441 14 C 3.405780 2.150821 3.874984 1.085094 3.398292 15 C 3.402915 3.870983 2.150568 3.397221 1.087413 16 C 3.896925 3.408596 3.410136 2.155442 2.155719 17 C 5.412161 4.696056 4.671299 2.754939 2.710668 18 N 6.129627 4.888410 5.805079 2.575580 4.049668 19 O 7.799648 7.034586 6.819359 4.916895 4.607000 20 O 6.435019 5.092156 6.316956 3.034275 4.817152 21 O 5.914521 5.593397 4.992717 4.213379 3.383950 22 P 6.406447 5.600597 5.670358 3.617187 3.727921 6 7 8 9 10 6 H 0.000000 7 H 2.546669 0.000000 8 H 2.365619 1.642149 0.000000 9 H 3.586535 3.071834 2.661497 0.000000 10 H 3.677056 5.498158 4.877060 3.994517 0.000000 11 C 4.782568 4.882843 6.031609 5.504080 5.847350 12 C 4.545414 4.069056 5.263575 4.489098 5.719483 13 C 3.985608 4.750266 5.694046 5.529996 5.138250 14 C 3.401389 2.844288 3.897596 3.221552 4.851590 15 C 2.606239 3.752351 4.461571 4.563454 4.155614 16 C 2.139088 2.607142 3.346087 3.266106 3.972215 17 C 1.100415 2.058847 2.057218 2.599732 3.510016 18 N 2.162684 1.018941 1.019438 2.238296 4.659340 19 O 2.893882 4.233899 2.986747 3.016297 2.575465 20 O 3.623895 3.743128 3.246404 0.982708 3.151537 21 O 3.155913 4.747328 4.337953 3.315346 0.971885 22 P 2.400195 3.556778 2.835031 2.119577 2.137358 11 12 13 14 15 11 C 0.000000 12 C 1.394927 0.000000 13 C 1.396563 2.412293 0.000000 14 C 2.420416 1.395766 2.788342 0.000000 15 C 2.417745 2.784280 1.393563 2.412005 0.000000 16 C 2.810377 2.428126 2.429244 1.401129 1.401239 17 C 4.325633 3.827342 3.810163 2.546837 2.521261 18 N 5.075369 4.252684 4.856299 2.887057 3.718666 19 O 6.744379 6.254789 6.119052 4.984167 4.816002 20 O 5.461893 4.599678 5.383910 3.423032 4.424228 21 O 4.981016 4.769006 4.378121 3.888037 3.402066 22 P 5.364953 4.833066 4.877799 3.611624 3.674630 16 17 18 19 20 16 C 0.000000 17 C 1.515430 0.000000 18 N 2.478660 1.479960 0.000000 19 O 4.095859 2.797504 3.272388 0.000000 20 O 3.299316 2.703720 2.848059 2.654635 0.000000 21 O 3.083748 2.786254 3.957358 2.605946 2.521722 22 P 2.838908 1.854877 2.622577 1.487359 1.617606 21 22 21 O 0.000000 22 P 1.619638 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.540617 -0.422112 0.716007 2 1 0 3.259451 1.536023 1.561075 3 1 0 3.468036 -1.994129 -0.887378 4 1 0 0.933778 1.915331 0.814379 5 1 0 1.145730 -1.605145 -1.640626 6 1 0 -0.673516 -0.115281 -1.910017 7 1 0 -0.165314 2.344158 -1.487624 8 1 0 -1.759253 1.950999 -1.525548 9 1 0 -1.621914 1.577907 1.106088 10 1 0 -1.918233 -2.385001 0.701456 11 6 0 3.518251 -0.254712 0.388375 12 6 0 2.799956 0.843914 0.860493 13 6 0 2.916216 -1.136733 -0.511615 14 6 0 1.487103 1.060689 0.439083 15 6 0 1.607406 -0.916831 -0.936675 16 6 0 0.877433 0.183357 -0.467425 17 6 0 -0.545548 0.395227 -0.943622 18 7 0 -0.896291 1.832069 -0.996016 19 8 0 -3.166180 -0.468571 -0.483005 20 8 0 -1.757500 0.670270 1.457549 21 8 0 -1.234722 -1.696801 0.762739 22 15 0 -1.842202 -0.314392 0.176957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6472420 0.5377365 0.5009201 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.7954100280 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599234701 A.U. after 12 cycles Convg = 0.9335D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001647383 RMS 0.000379710 Step number 29 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 2.68D-01 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00130 0.00349 0.00377 0.00768 0.01348 Eigenvalues --- 0.01514 0.01895 0.01935 0.01971 0.01974 Eigenvalues --- 0.02003 0.02016 0.02020 0.02029 0.04367 Eigenvalues --- 0.05800 0.06235 0.07075 0.09756 0.11023 Eigenvalues --- 0.12153 0.14891 0.15824 0.15983 0.15999 Eigenvalues --- 0.16001 0.16010 0.16042 0.16186 0.16380 Eigenvalues --- 0.17718 0.18372 0.19959 0.22002 0.22016 Eigenvalues --- 0.23500 0.23995 0.25364 0.30775 0.33308 Eigenvalues --- 0.34619 0.39453 0.40072 0.40377 0.43231 Eigenvalues --- 0.43727 0.43894 0.43936 0.43951 0.43956 Eigenvalues --- 0.43982 0.44080 0.44375 0.44540 0.44683 Eigenvalues --- 0.50488 0.74547 0.80102 0.95207 0.99879 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15801 0.08163 -0.41294 -0.05136 0.22466 Cosine: 0.941 > 0.500 Length: 0.845 GDIIS step was calculated using 5 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.02748989 RMS(Int)= 0.00045438 Iteration 2 RMS(Cart)= 0.00048626 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05329 0.00003 -0.00004 0.00011 0.00006 2.05335 R2 2.05361 0.00002 -0.00005 0.00007 0.00002 2.05363 R3 2.05349 0.00002 -0.00002 0.00007 0.00005 2.05354 R4 2.05053 0.00005 -0.00000 0.00014 0.00014 2.05067 R5 2.05491 0.00007 0.00005 0.00020 0.00025 2.05516 R6 2.07948 -0.00004 -0.00071 -0.00006 -0.00077 2.07871 R7 1.92552 0.00008 -0.00002 0.00026 0.00023 1.92575 R8 1.92646 0.00010 0.00006 0.00021 0.00027 1.92672 R9 1.85705 -0.00165 0.00233 -0.00164 0.00069 1.85774 R10 1.83660 0.00026 -0.00012 0.00027 0.00015 1.83675 R11 2.63603 0.00010 -0.00003 0.00023 0.00020 2.63623 R12 2.63912 -0.00016 -0.00000 -0.00039 -0.00039 2.63873 R13 2.63762 -0.00013 0.00003 -0.00033 -0.00030 2.63731 R14 2.63345 0.00007 -0.00002 0.00021 0.00019 2.63364 R15 2.64775 0.00014 0.00007 0.00036 0.00043 2.64818 R16 2.64796 -0.00001 -0.00001 -0.00009 -0.00010 2.64785 R17 2.86375 -0.00017 -0.00038 -0.00036 -0.00074 2.86301 R18 2.79672 0.00035 0.00179 0.00109 0.00288 2.79960 R19 3.50521 -0.00047 0.00379 0.00006 0.00385 3.50906 R20 2.81070 0.00001 -0.00019 0.00003 -0.00016 2.81054 R21 3.05683 -0.00059 -0.00166 -0.00073 -0.00239 3.05444 R22 3.06067 0.00028 0.00076 0.00056 0.00131 3.06199 A1 2.09879 -0.00002 0.00001 -0.00014 -0.00012 2.09866 A2 2.09744 0.00004 -0.00003 0.00029 0.00025 2.09769 A3 2.08696 -0.00002 0.00002 -0.00014 -0.00012 2.08683 A4 2.09678 -0.00007 0.00009 -0.00040 -0.00032 2.09646 A5 2.08683 -0.00001 -0.00006 0.00003 -0.00003 2.08680 A6 2.09957 0.00008 -0.00003 0.00037 0.00034 2.09992 A7 2.09700 0.00005 -0.00002 0.00030 0.00028 2.09728 A8 2.08974 -0.00000 0.00006 -0.00004 0.00001 2.08975 A9 2.09644 -0.00005 -0.00004 -0.00025 -0.00029 2.09615 A10 2.09156 -0.00003 -0.00081 -0.00021 -0.00102 2.09054 A11 2.08870 0.00005 0.00074 0.00028 0.00102 2.08972 A12 2.10293 -0.00002 0.00006 -0.00007 -0.00000 2.10292 A13 2.09015 -0.00006 -0.00012 -0.00020 -0.00032 2.08982 A14 2.08588 -0.00006 0.00002 -0.00036 -0.00035 2.08553 A15 2.10716 0.00012 0.00011 0.00056 0.00067 2.10783 A16 2.07329 -0.00011 -0.00012 -0.00047 -0.00060 2.07270 A17 2.12274 0.00036 0.00059 0.00128 0.00186 2.12460 A18 2.08714 -0.00025 -0.00047 -0.00082 -0.00129 2.08586 A19 1.89684 -0.00029 0.00093 -0.00102 -0.00009 1.89675 A20 1.97334 0.00009 -0.00119 -0.00074 -0.00194 1.97139 A21 1.84603 0.00035 0.00063 0.00045 0.00109 1.84712 A22 1.94916 0.00055 -0.00082 0.00105 0.00024 1.94940 A23 1.99663 0.00025 0.00047 0.00011 0.00059 1.99722 A24 1.79994 -0.00095 -0.00005 0.00016 0.00011 1.80005 A25 1.87343 -0.00018 -0.00022 -0.00090 -0.00112 1.87231 A26 1.91239 0.00032 -0.00005 0.00164 0.00159 1.91398 A27 1.90951 0.00002 0.00052 0.00113 0.00165 1.91116 A28 1.86117 -0.00134 -0.00437 -0.00430 -0.00867 1.85250 A29 1.89421 0.00039 -0.00288 0.00251 -0.00037 1.89384 A30 1.97562 -0.00029 0.00031 -0.00125 -0.00091 1.97471 A31 1.78113 -0.00162 -0.00734 -0.00247 -0.00979 1.77134 A32 1.85755 0.00130 0.00525 0.00299 0.00822 1.86576 A33 2.04990 0.00069 0.00463 -0.00031 0.00432 2.05422 A34 1.98873 -0.00023 -0.00366 0.00068 -0.00297 1.98576 A35 1.78605 0.00017 0.00076 0.00054 0.00132 1.78737 D1 -0.00325 -0.00001 -0.00007 -0.00062 -0.00069 -0.00394 D2 3.14033 0.00003 -0.00019 0.00150 0.00131 -3.14154 D3 3.14153 -0.00005 0.00017 -0.00305 -0.00289 3.13864 D4 0.00192 -0.00001 0.00005 -0.00094 -0.00089 0.00104 D5 0.00038 -0.00003 0.00016 -0.00181 -0.00165 -0.00127 D6 -3.13546 -0.00003 0.00031 -0.00202 -0.00171 -3.13717 D7 3.13879 0.00000 -0.00008 0.00062 0.00054 3.13934 D8 0.00295 0.00000 0.00007 0.00042 0.00048 0.00343 D9 -0.00260 -0.00001 -0.00051 -0.00061 -0.00112 -0.00372 D10 3.13750 0.00004 -0.00037 0.00241 0.00204 3.13954 D11 3.13701 -0.00005 -0.00040 -0.00271 -0.00311 3.13390 D12 -0.00607 0.00000 -0.00025 0.00030 0.00005 -0.00602 D13 0.00148 -0.00000 -0.00057 -0.00003 -0.00060 0.00088 D14 -3.13961 0.00001 0.00016 0.00054 0.00070 -3.13891 D15 3.13735 -0.00000 -0.00071 0.00018 -0.00053 3.13682 D16 -0.00374 0.00001 0.00002 0.00074 0.00076 -0.00298 D17 -3.13784 0.00006 0.00048 0.00385 0.00433 -3.13351 D18 0.00008 0.00001 0.00058 -0.00032 0.00026 0.00034 D19 0.00525 0.00001 0.00033 0.00084 0.00117 0.00641 D20 -3.14002 -0.00004 0.00043 -0.00333 -0.00290 3.14026 D21 -3.14145 -0.00000 0.00052 -0.00080 -0.00028 3.14145 D22 0.00375 0.00005 0.00041 0.00328 0.00368 0.00743 D23 -0.00036 -0.00002 -0.00021 -0.00136 -0.00157 -0.00193 D24 -3.13835 0.00003 -0.00032 0.00271 0.00239 -3.13596 D25 2.73641 0.00010 0.00516 0.01688 0.02204 2.75844 D26 0.54759 -0.00018 0.00658 0.01784 0.02442 0.57202 D27 -1.48852 0.00049 0.00690 0.01681 0.02371 -1.46480 D28 -0.40889 0.00005 0.00526 0.01268 0.01794 -0.39095 D29 -2.59771 -0.00023 0.00669 0.01364 0.02033 -2.57738 D30 1.64937 0.00044 0.00700 0.01261 0.01962 1.66899 D31 -1.29225 -0.00012 -0.01155 -0.00078 -0.01234 -1.30458 D32 0.75723 -0.00014 -0.01153 -0.00026 -0.01180 0.74543 D33 0.85360 -0.00002 -0.01185 -0.00188 -0.01372 0.83988 D34 2.90308 -0.00004 -0.01183 -0.00136 -0.01318 2.88989 D35 3.00576 -0.00002 -0.01174 -0.00108 -0.01281 2.99295 D36 -1.22794 -0.00004 -0.01172 -0.00056 -0.01228 -1.24022 D37 -0.74819 -0.00031 0.03328 -0.00360 0.02967 -0.71852 D38 -2.96787 0.00014 0.03243 -0.00075 0.03167 -2.93620 D39 1.44960 0.00016 0.03273 -0.00135 0.03138 1.48098 D40 -2.83517 -0.00033 0.03140 -0.00270 0.02870 -2.80647 D41 1.22834 0.00013 0.03055 0.00015 0.03069 1.25903 D42 -0.63737 0.00014 0.03085 -0.00045 0.03040 -0.60697 D43 1.32768 -0.00050 0.03215 -0.00416 0.02800 1.35568 D44 -0.89201 -0.00005 0.03131 -0.00131 0.03000 -0.86201 D45 -2.75772 -0.00003 0.03160 -0.00191 0.02971 -2.72801 D46 0.68503 -0.00103 -0.05733 0.00560 -0.05178 0.63324 D47 -1.48588 0.00018 -0.05499 0.00931 -0.04567 -1.53155 D48 2.60563 -0.00009 -0.05389 0.00820 -0.04565 2.55998 D49 -2.34303 -0.00057 0.03894 0.00166 0.04059 -2.30244 D50 -0.15319 -0.00012 0.04084 0.00278 0.04361 -0.10958 D51 2.07797 0.00072 0.04495 0.00320 0.04817 2.12614 Item Value Threshold Converged? Maximum Force 0.001647 0.002500 YES RMS Force 0.000380 0.001667 YES Maximum Displacement 0.118122 0.010000 NO RMS Displacement 0.027436 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487649 0.000000 3 H 2.488798 4.301112 0.000000 4 H 4.298609 2.470774 4.960343 0.000000 5 H 4.298636 4.957929 2.472086 4.297758 0.000000 6 H 5.845431 5.503001 4.655544 3.766420 2.356604 7 H 5.884999 4.667893 5.677941 2.611903 4.147724 8 H 7.096889 5.918510 6.571749 3.588150 4.580528 9 H 6.480715 4.885308 6.519675 2.553495 5.015289 10 H 6.718805 6.499260 5.629942 5.113973 3.959354 11 C 1.086588 2.156050 2.157697 3.401290 3.401114 12 C 2.157270 1.086733 3.399400 2.151662 3.871211 13 C 2.157868 3.399341 1.086686 3.873669 2.151441 14 C 3.405868 2.150666 3.875196 1.085168 3.398151 15 C 3.402835 3.870386 2.150685 3.397490 1.087546 16 C 3.897381 3.408683 3.410513 2.156334 2.155567 17 C 5.412185 4.697013 4.670122 2.758170 2.708533 18 N 6.133137 4.900051 5.800834 2.595284 4.040783 19 O 7.790717 7.028264 6.810153 4.916122 4.601004 20 O 6.460913 5.091964 6.355291 3.005015 4.848597 21 O 5.901534 5.544915 5.025485 4.161612 3.446757 22 P 6.406373 5.587441 5.683217 3.598645 3.748109 6 7 8 9 10 6 H 0.000000 7 H 2.552071 0.000000 8 H 2.363304 1.641685 0.000000 9 H 3.542700 3.007563 2.614379 0.000000 10 H 3.679878 5.495660 4.890702 4.001667 0.000000 11 C 4.781724 4.880722 6.032896 5.490944 5.818420 12 C 4.547379 4.075356 5.271218 4.470245 5.677563 13 C 3.981703 4.741199 5.689293 5.516464 5.128800 14 C 3.404834 2.854399 3.907588 3.191557 4.813490 15 C 2.600751 3.741351 4.454753 4.543722 4.156316 16 C 2.138380 2.604662 3.346530 3.235658 3.956689 17 C 1.100008 2.061382 2.059811 2.556961 3.505549 18 N 2.162364 1.019064 1.019579 2.178878 4.659067 19 O 2.885718 4.252757 3.017547 3.031409 2.569319 20 O 3.613348 3.712063 3.218873 0.983074 3.171247 21 O 3.183697 4.749807 4.353213 3.301685 0.971966 22 P 2.402639 3.559433 2.846098 2.112447 2.137786 11 12 13 14 15 11 C 0.000000 12 C 1.395034 0.000000 13 C 1.396355 2.412118 0.000000 14 C 2.420609 1.395606 2.788530 0.000000 15 C 2.417447 2.783672 1.393661 2.411730 0.000000 16 C 2.810796 2.428183 2.429744 1.401358 1.401184 17 C 4.325620 3.827847 3.809487 2.548010 2.519925 18 N 5.078540 4.260871 4.854488 2.897319 3.714400 19 O 6.736616 6.248660 6.111077 4.980785 4.809677 20 O 5.485799 4.607588 5.415738 3.419216 4.451028 21 O 4.970707 4.735578 4.396880 3.854742 3.434055 22 P 5.365490 4.825174 4.886687 3.601877 3.686439 16 17 18 19 20 16 C 0.000000 17 C 1.515037 0.000000 18 N 2.479789 1.481482 0.000000 19 O 4.092567 2.798389 3.290489 0.000000 20 O 3.307900 2.693777 2.818404 2.656936 0.000000 21 O 3.085917 2.796961 3.959994 2.603961 2.522619 22 P 2.840902 1.856914 2.625497 1.487276 1.616341 21 22 21 O 0.000000 22 P 1.620334 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.540122 -0.419404 -0.720710 2 1 0 -3.241919 1.513855 -1.595683 3 1 0 -3.484693 -1.969729 0.915345 4 1 0 -0.917515 1.891146 -0.847673 5 1 0 -1.162981 -1.582591 1.670981 6 1 0 0.671168 -0.122417 1.910509 7 1 0 0.164508 2.342620 1.486301 8 1 0 1.756230 1.944939 1.544609 9 1 0 1.611255 1.594773 -1.042154 10 1 0 1.884739 -2.384975 -0.725697 11 6 0 -3.518428 -0.252482 -0.390633 12 6 0 -2.790531 0.832628 -0.879327 13 6 0 -2.925902 -1.122585 0.526777 14 6 0 -1.478157 1.048407 -0.456444 15 6 0 -1.617152 -0.903743 0.952893 16 6 0 -0.877896 0.183526 0.468473 17 6 0 0.545169 0.390219 0.945447 18 7 0 0.899739 1.827449 1.004091 19 8 0 3.154709 -0.514003 0.494158 20 8 0 1.782735 0.706240 -1.426260 21 8 0 1.225301 -1.676221 -0.812459 22 15 0 1.842438 -0.318953 -0.178072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6452166 0.5367795 0.5015987 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.7555160688 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599312825 A.U. after 15 cycles Convg = 0.9011D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000816260 RMS 0.000198551 Step number 30 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 1.58D-01 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00098 0.00335 0.00469 0.00761 0.01351 Eigenvalues --- 0.01529 0.01900 0.01943 0.01972 0.01985 Eigenvalues --- 0.02003 0.02016 0.02020 0.02042 0.04344 Eigenvalues --- 0.05802 0.06240 0.07156 0.09701 0.10789 Eigenvalues --- 0.12018 0.14522 0.15893 0.15914 0.15991 Eigenvalues --- 0.16001 0.16003 0.16015 0.16163 0.16375 Eigenvalues --- 0.16568 0.18018 0.19205 0.21978 0.22012 Eigenvalues --- 0.23481 0.23815 0.25146 0.30326 0.33159 Eigenvalues --- 0.34628 0.39919 0.40089 0.40428 0.43124 Eigenvalues --- 0.43744 0.43891 0.43936 0.43951 0.43956 Eigenvalues --- 0.43983 0.44133 0.44371 0.44468 0.44626 Eigenvalues --- 0.50494 0.74423 0.77755 0.95095 0.99898 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.197 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.43876 -0.10946 -0.78026 0.31667 0.00749 DIIS coeff's: 0.12680 Cosine: 0.904 > 0.500 Length: 0.779 GDIIS step was calculated using 6 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.02937841 RMS(Int)= 0.00026921 Iteration 2 RMS(Cart)= 0.00036584 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05335 -0.00000 -0.00002 0.00006 0.00004 2.05339 R2 2.05363 -0.00000 -0.00006 0.00008 0.00002 2.05365 R3 2.05354 -0.00000 -0.00004 0.00007 0.00003 2.05357 R4 2.05067 0.00001 0.00009 -0.00006 0.00003 2.05070 R5 2.05516 0.00003 0.00013 0.00011 0.00024 2.05540 R6 2.07871 -0.00001 -0.00020 -0.00029 -0.00049 2.07822 R7 1.92575 -0.00004 -0.00005 0.00011 0.00006 1.92581 R8 1.92672 0.00000 -0.00000 0.00018 0.00017 1.92690 R9 1.85774 -0.00054 -0.00060 0.00040 -0.00019 1.85755 R10 1.83675 0.00010 0.00028 0.00003 0.00031 1.83706 R11 2.63623 0.00010 0.00034 0.00011 0.00045 2.63668 R12 2.63873 -0.00006 -0.00034 -0.00007 -0.00041 2.63832 R13 2.63731 -0.00009 -0.00032 -0.00020 -0.00052 2.63679 R14 2.63364 0.00005 0.00024 0.00011 0.00035 2.63399 R15 2.64818 0.00004 0.00058 -0.00012 0.00046 2.64864 R16 2.64785 0.00002 -0.00015 0.00003 -0.00012 2.64773 R17 2.86301 -0.00015 -0.00100 0.00007 -0.00093 2.86207 R18 2.79960 -0.00023 0.00086 0.00033 0.00119 2.80079 R19 3.50906 -0.00036 0.00039 0.00039 0.00078 3.50984 R20 2.81054 0.00007 -0.00025 0.00014 -0.00012 2.81043 R21 3.05444 -0.00021 -0.00146 0.00050 -0.00096 3.05348 R22 3.06199 -0.00012 0.00006 0.00012 0.00018 3.06217 A1 2.09866 -0.00002 -0.00016 -0.00011 -0.00027 2.09839 A2 2.09769 0.00002 0.00014 0.00013 0.00027 2.09796 A3 2.08683 0.00000 0.00002 -0.00002 0.00000 2.08683 A4 2.09646 -0.00003 -0.00033 0.00002 -0.00031 2.09615 A5 2.08680 -0.00000 0.00010 -0.00007 0.00003 2.08683 A6 2.09992 0.00003 0.00023 0.00005 0.00028 2.10020 A7 2.09728 0.00004 0.00027 0.00013 0.00040 2.09767 A8 2.08975 -0.00001 0.00004 -0.00008 -0.00004 2.08970 A9 2.09615 -0.00003 -0.00031 -0.00005 -0.00036 2.09579 A10 2.09054 -0.00000 -0.00049 -0.00011 -0.00060 2.08995 A11 2.08972 0.00001 0.00058 0.00009 0.00067 2.09039 A12 2.10292 -0.00001 -0.00009 0.00002 -0.00008 2.10284 A13 2.08982 -0.00003 -0.00030 -0.00003 -0.00032 2.08950 A14 2.08553 -0.00000 -0.00022 0.00004 -0.00018 2.08535 A15 2.10783 0.00003 0.00052 -0.00002 0.00050 2.10833 A16 2.07270 -0.00001 -0.00036 0.00002 -0.00034 2.07236 A17 2.12460 0.00010 0.00115 -0.00003 0.00112 2.12573 A18 2.08586 -0.00008 -0.00079 0.00001 -0.00078 2.08508 A19 1.89675 -0.00024 0.00020 -0.00058 -0.00038 1.89637 A20 1.97139 0.00018 0.00188 -0.00211 -0.00024 1.97115 A21 1.84712 0.00026 0.00099 0.00122 0.00220 1.84932 A22 1.94940 0.00030 -0.00049 0.00012 -0.00035 1.94905 A23 1.99722 0.00032 0.00071 0.00110 0.00181 1.99903 A24 1.80005 -0.00082 -0.00325 0.00030 -0.00294 1.79711 A25 1.87231 0.00004 -0.00043 0.00035 -0.00008 1.87223 A26 1.91398 0.00004 -0.00049 0.00084 0.00035 1.91433 A27 1.91116 -0.00012 0.00036 -0.00004 0.00032 1.91148 A28 1.85250 -0.00077 -0.00277 -0.00302 -0.00579 1.84670 A29 1.89384 0.00021 0.00096 0.00134 0.00229 1.89614 A30 1.97471 -0.00020 -0.00137 -0.00100 -0.00237 1.97234 A31 1.77134 -0.00073 -0.00393 -0.00072 -0.00464 1.76669 A32 1.86576 0.00048 0.00479 -0.00021 0.00457 1.87033 A33 2.05422 0.00031 0.00115 0.00073 0.00188 2.05610 A34 1.98576 0.00004 -0.00017 0.00149 0.00133 1.98709 A35 1.78737 0.00008 -0.00031 -0.00051 -0.00081 1.78656 D1 -0.00394 -0.00000 -0.00014 -0.00008 -0.00022 -0.00416 D2 -3.14154 -0.00000 0.00010 0.00026 0.00036 -3.14119 D3 3.13864 0.00002 0.00016 0.00040 0.00056 3.13920 D4 0.00104 0.00002 0.00040 0.00074 0.00114 0.00217 D5 -0.00127 -0.00000 -0.00061 -0.00018 -0.00079 -0.00206 D6 -3.13717 0.00001 -0.00029 0.00059 0.00030 -3.13687 D7 3.13934 -0.00002 -0.00090 -0.00067 -0.00157 3.13777 D8 0.00343 -0.00001 -0.00059 0.00011 -0.00048 0.00295 D9 -0.00372 0.00001 0.00166 -0.00094 0.00071 -0.00301 D10 3.13954 -0.00001 0.00072 -0.00030 0.00041 3.13995 D11 3.13390 0.00001 0.00142 -0.00128 0.00014 3.13404 D12 -0.00602 -0.00000 0.00048 -0.00064 -0.00016 -0.00618 D13 0.00088 -0.00001 -0.00035 -0.00048 -0.00083 0.00006 D14 -3.13891 -0.00000 0.00022 -0.00030 -0.00008 -3.13899 D15 3.13682 -0.00002 -0.00066 -0.00125 -0.00191 3.13490 D16 -0.00298 -0.00002 -0.00010 -0.00107 -0.00116 -0.00414 D17 -3.13351 -0.00004 -0.00208 0.00034 -0.00175 -3.13526 D18 0.00034 -0.00002 -0.00216 0.00126 -0.00090 -0.00056 D19 0.00641 -0.00002 -0.00115 -0.00030 -0.00145 0.00496 D20 3.14026 0.00000 -0.00123 0.00063 -0.00060 3.13966 D21 3.14145 0.00003 0.00152 0.00134 0.00286 -3.13887 D22 0.00743 0.00001 0.00159 0.00043 0.00202 0.00945 D23 -0.00193 0.00003 0.00096 0.00116 0.00212 0.00018 D24 -3.13596 0.00001 0.00103 0.00025 0.00128 -3.13468 D25 2.75844 0.00003 0.01939 0.00816 0.02755 2.78600 D26 0.57202 -0.00024 0.01718 0.01120 0.02838 0.60040 D27 -1.46480 0.00039 0.02122 0.00999 0.03120 -1.43360 D28 -0.39095 0.00005 0.01931 0.00910 0.02841 -0.36254 D29 -2.57738 -0.00021 0.01710 0.01214 0.02924 -2.54814 D30 1.66899 0.00041 0.02114 0.01092 0.03206 1.70105 D31 -1.30458 -0.00010 -0.01027 -0.00557 -0.01584 -1.32042 D32 0.74543 -0.00009 -0.01087 -0.00467 -0.01554 0.72989 D33 0.83988 -0.00005 -0.00897 -0.00782 -0.01679 0.82308 D34 2.88989 -0.00005 -0.00956 -0.00692 -0.01649 2.87340 D35 2.99295 -0.00002 -0.01042 -0.00624 -0.01665 2.97629 D36 -1.24022 -0.00001 -0.01101 -0.00535 -0.01635 -1.25657 D37 -0.71852 -0.00014 0.01413 0.00731 0.02144 -0.69707 D38 -2.93620 0.00009 0.01620 0.00749 0.02368 -2.91253 D39 1.48098 0.00014 0.01657 0.00838 0.02495 1.50593 D40 -2.80647 -0.00021 0.01279 0.00656 0.01935 -2.78712 D41 1.25903 0.00003 0.01486 0.00674 0.02158 1.28061 D42 -0.60697 0.00008 0.01522 0.00763 0.02285 -0.58412 D43 1.35568 -0.00019 0.01515 0.00560 0.02077 1.37645 D44 -0.86201 0.00004 0.01722 0.00578 0.02300 -0.83901 D45 -2.72801 0.00009 0.01758 0.00667 0.02427 -2.70374 D46 0.63324 -0.00044 -0.02283 0.00097 -0.02188 0.61136 D47 -1.53155 0.00019 -0.01879 0.00237 -0.01640 -1.54795 D48 2.55998 -0.00013 -0.01906 0.00037 -0.01869 2.54129 D49 -2.30244 -0.00029 0.01669 -0.00850 0.00818 -2.29425 D50 -0.10958 -0.00015 0.01843 -0.00893 0.00952 -0.10006 D51 2.12614 0.00033 0.01957 -0.00745 0.01212 2.13826 Item Value Threshold Converged? Maximum Force 0.000816 0.002500 YES RMS Force 0.000199 0.001667 YES Maximum Displacement 0.094949 0.010000 NO RMS Displacement 0.029361 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487354 0.000000 3 H 2.489229 4.301200 0.000000 4 H 4.298175 2.469978 4.960704 0.000000 5 H 4.298644 4.957623 2.471991 4.298251 0.000000 6 H 5.843972 5.506409 4.648339 3.773630 2.344029 7 H 5.875664 4.676001 5.655636 2.636470 4.122139 8 H 7.094421 5.929088 6.557753 3.608766 4.561591 9 H 6.491312 4.884723 6.533014 2.531040 5.021245 10 H 6.702622 6.446102 5.663558 5.058072 4.022128 11 C 1.086607 2.156083 2.157758 3.401219 3.400866 12 C 2.157332 1.086743 3.399619 2.151067 3.870894 13 C 2.157855 3.399217 1.086700 3.874017 2.151512 14 C 3.405844 2.150445 3.875538 1.085185 3.398202 15 C 3.402782 3.869959 2.150835 3.397718 1.087673 16 C 3.897612 3.408683 3.410831 2.156980 2.155505 17 C 5.411898 4.697316 4.669240 2.760108 2.707110 18 N 6.133608 4.910339 5.792550 2.614972 4.027819 19 O 7.785779 7.016365 6.813998 4.903434 4.610736 20 O 6.485295 5.086645 6.397383 2.970342 4.887685 21 O 5.895863 5.495755 5.071688 4.102228 3.521295 22 P 6.409071 5.570697 5.705068 3.571615 3.779752 6 7 8 9 10 6 H 0.000000 7 H 2.558389 0.000000 8 H 2.359573 1.641736 0.000000 9 H 3.518812 2.963436 2.583153 0.000000 10 H 3.694970 5.495019 4.905106 4.001097 0.000000 11 C 4.780229 4.871714 6.030592 5.499080 5.803869 12 C 4.549105 4.077028 5.276833 4.470915 5.639333 13 C 3.976732 4.723671 5.679735 5.526377 5.144906 14 C 3.408371 2.862159 3.916756 3.182621 4.774951 15 C 2.593761 3.722154 4.443006 4.548270 4.183818 16 C 2.137474 2.598422 3.344828 3.228891 3.950894 17 C 1.099749 2.062205 2.060658 2.536180 3.508350 18 N 2.162553 1.019094 1.019670 2.139849 4.659307 19 O 2.878398 4.262068 3.036481 3.034960 2.572758 20 O 3.607748 3.684663 3.200986 0.982971 3.176127 21 O 3.203304 4.744615 4.361755 3.293310 0.972131 22 P 2.404637 3.556679 2.853074 2.107730 2.139590 11 12 13 14 15 11 C 0.000000 12 C 1.395270 0.000000 13 C 1.396141 2.412138 0.000000 14 C 2.420769 1.395332 2.788861 0.000000 15 C 2.417170 2.783234 1.393845 2.411640 0.000000 16 C 2.811008 2.428103 2.430191 1.401602 1.401119 17 C 4.325314 3.827785 3.808971 2.548582 2.518868 18 N 5.078994 4.267375 4.849258 2.906991 3.706694 19 O 6.731930 6.239445 6.111972 4.971303 4.812562 20 O 5.508314 4.611678 5.449846 3.411703 4.482176 21 O 4.965943 4.702303 4.425382 3.817169 3.474197 22 P 5.368130 4.815107 4.901910 3.587450 3.705293 16 17 18 19 20 16 C 0.000000 17 C 1.514545 0.000000 18 N 2.479606 1.482113 0.000000 19 O 4.088955 2.796543 3.297818 0.000000 20 O 3.317376 2.688659 2.794793 2.657947 0.000000 21 O 3.086130 2.802078 3.956285 2.605115 2.521476 22 P 2.842495 1.857327 2.623296 1.487215 1.615834 21 22 21 O 0.000000 22 P 1.620431 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.541482 -0.406624 -0.729228 2 1 0 -3.217720 1.495501 -1.632836 3 1 0 -3.512380 -1.936227 0.943352 4 1 0 -0.894053 1.862264 -0.879946 5 1 0 -1.191215 -1.558775 1.705232 6 1 0 0.665733 -0.143101 1.910371 7 1 0 0.160434 2.329555 1.490849 8 1 0 1.749521 1.925967 1.575792 9 1 0 1.622453 1.612670 -0.985141 10 1 0 1.865190 -2.375703 -0.778419 11 6 0 -3.519823 -0.244829 -0.396438 12 6 0 -2.777415 0.823234 -0.901263 13 6 0 -2.942154 -1.103305 0.540859 14 6 0 -1.465152 1.032727 -0.475788 15 6 0 -1.633327 -0.890030 0.970148 16 6 0 -0.878901 0.178709 0.468379 17 6 0 0.543566 0.377012 0.949118 18 7 0 0.902201 1.813340 1.019833 19 8 0 3.144553 -0.549330 0.504809 20 8 0 1.806824 0.739157 -1.396498 21 8 0 1.219552 -1.653493 -0.859676 22 15 0 1.843327 -0.322047 -0.178535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6463404 0.5349425 0.5024594 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.7525829732 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599344701 A.U. after 12 cycles Convg = 0.2505D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000501929 RMS 0.000083192 Step number 31 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.14D-01 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00102 0.00305 0.00435 0.00760 0.01355 Eigenvalues --- 0.01534 0.01907 0.01944 0.01972 0.01991 Eigenvalues --- 0.02004 0.02016 0.02020 0.02052 0.04331 Eigenvalues --- 0.05761 0.06277 0.07168 0.09663 0.11269 Eigenvalues --- 0.11931 0.13844 0.15454 0.15923 0.15989 Eigenvalues --- 0.16001 0.16007 0.16013 0.16148 0.16368 Eigenvalues --- 0.16638 0.17955 0.19126 0.21986 0.22012 Eigenvalues --- 0.23482 0.23755 0.25202 0.30420 0.33172 Eigenvalues --- 0.34649 0.39642 0.40058 0.40256 0.43141 Eigenvalues --- 0.43734 0.43891 0.43936 0.43951 0.43957 Eigenvalues --- 0.43982 0.44109 0.44389 0.44465 0.44619 Eigenvalues --- 0.50692 0.74438 0.79678 0.95577 0.99935 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.111 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.28731 -0.24787 -0.00495 0.04039 -0.09107 DIIS coeff's: -0.01101 0.02719 Cosine: 0.970 > 0.500 Length: 0.886 GDIIS step was calculated using 7 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.01828284 RMS(Int)= 0.00011095 Iteration 2 RMS(Cart)= 0.00014381 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05339 -0.00002 0.00001 -0.00003 -0.00003 2.05336 R2 2.05365 -0.00002 -0.00000 -0.00003 -0.00003 2.05362 R3 2.05357 -0.00002 0.00001 -0.00003 -0.00003 2.05354 R4 2.05070 -0.00002 0.00001 -0.00006 -0.00005 2.05065 R5 2.05540 -0.00002 0.00010 -0.00006 0.00004 2.05544 R6 2.07822 -0.00006 -0.00034 -0.00014 -0.00048 2.07775 R7 1.92581 -0.00006 0.00001 -0.00014 -0.00012 1.92569 R8 1.92690 -0.00004 0.00006 -0.00006 0.00000 1.92690 R9 1.85755 0.00050 0.00051 0.00082 0.00134 1.85889 R10 1.83706 -0.00013 0.00006 -0.00015 -0.00009 1.83697 R11 2.63668 0.00003 0.00017 0.00003 0.00019 2.63687 R12 2.63832 -0.00001 -0.00016 0.00000 -0.00016 2.63817 R13 2.63679 -0.00000 -0.00019 0.00003 -0.00016 2.63663 R14 2.63399 0.00004 0.00014 0.00009 0.00022 2.63421 R15 2.64864 -0.00002 0.00018 -0.00003 0.00015 2.64880 R16 2.64773 0.00002 -0.00007 0.00004 -0.00003 2.64770 R17 2.86207 -0.00001 -0.00044 0.00017 -0.00027 2.86181 R18 2.80079 0.00005 0.00086 0.00033 0.00119 2.80198 R19 3.50984 0.00014 0.00154 -0.00050 0.00103 3.51087 R20 2.81043 0.00013 -0.00010 0.00016 0.00006 2.81049 R21 3.05348 -0.00002 -0.00072 0.00031 -0.00041 3.05307 R22 3.06217 -0.00022 0.00037 -0.00013 0.00024 3.06241 A1 2.09839 -0.00001 -0.00009 -0.00004 -0.00013 2.09826 A2 2.09796 0.00000 0.00008 0.00001 0.00009 2.09805 A3 2.08683 0.00001 0.00001 0.00004 0.00005 2.08688 A4 2.09615 0.00001 -0.00010 0.00005 -0.00004 2.09611 A5 2.08683 -0.00000 0.00001 -0.00001 -0.00000 2.08683 A6 2.10020 -0.00001 0.00009 -0.00004 0.00004 2.10024 A7 2.09767 0.00000 0.00013 -0.00002 0.00012 2.09779 A8 2.08970 -0.00001 0.00001 -0.00005 -0.00004 2.08966 A9 2.09579 0.00001 -0.00014 0.00007 -0.00007 2.09571 A10 2.08995 0.00002 -0.00034 0.00015 -0.00019 2.08976 A11 2.09039 -0.00001 0.00036 -0.00012 0.00025 2.09064 A12 2.10284 -0.00001 -0.00002 -0.00004 -0.00006 2.10279 A13 2.08950 0.00001 -0.00014 0.00007 -0.00007 2.08943 A14 2.08535 0.00003 -0.00005 0.00011 0.00006 2.08541 A15 2.10833 -0.00003 0.00019 -0.00018 0.00001 2.10834 A16 2.07236 0.00003 -0.00013 0.00016 0.00003 2.07239 A17 2.12573 -0.00007 0.00048 -0.00051 -0.00002 2.12570 A18 2.08508 0.00004 -0.00035 0.00035 -0.00000 2.08508 A19 1.89637 -0.00003 0.00008 0.00013 0.00021 1.89658 A20 1.97115 0.00001 -0.00042 -0.00049 -0.00091 1.97024 A21 1.84932 0.00004 0.00051 0.00013 0.00064 1.84996 A22 1.94905 0.00006 -0.00033 -0.00012 -0.00045 1.94860 A23 1.99903 0.00008 0.00069 0.00007 0.00076 1.99979 A24 1.79711 -0.00015 -0.00051 0.00027 -0.00023 1.79687 A25 1.87223 0.00003 0.00000 0.00031 0.00031 1.87253 A26 1.91433 0.00002 0.00008 0.00025 0.00034 1.91467 A27 1.91148 -0.00003 0.00032 0.00019 0.00052 1.91200 A28 1.84670 -0.00037 -0.00260 -0.00176 -0.00436 1.84235 A29 1.89614 -0.00001 -0.00011 -0.00021 -0.00032 1.89581 A30 1.97234 0.00007 -0.00069 0.00086 0.00017 1.97251 A31 1.76669 -0.00026 -0.00283 -0.00029 -0.00312 1.76358 A32 1.87033 -0.00001 0.00256 -0.00096 0.00160 1.87193 A33 2.05610 0.00008 0.00172 -0.00048 0.00123 2.05733 A34 1.98709 -0.00004 -0.00047 -0.00021 -0.00068 1.98641 A35 1.78656 0.00015 -0.00031 0.00101 0.00072 1.78728 D1 -0.00416 0.00000 -0.00011 0.00017 0.00005 -0.00411 D2 -3.14119 -0.00000 0.00011 0.00009 0.00020 -3.14099 D3 3.13920 -0.00000 0.00011 -0.00055 -0.00045 3.13875 D4 0.00217 -0.00000 0.00033 -0.00063 -0.00030 0.00187 D5 -0.00206 0.00000 -0.00024 0.00001 -0.00023 -0.00228 D6 -3.13687 -0.00000 0.00012 -0.00046 -0.00035 -3.13722 D7 3.13777 0.00001 -0.00045 0.00073 0.00027 3.13804 D8 0.00295 0.00000 -0.00010 0.00026 0.00015 0.00311 D9 -0.00301 -0.00002 0.00005 -0.00103 -0.00097 -0.00398 D10 3.13995 -0.00000 0.00009 0.00014 0.00023 3.14018 D11 3.13404 -0.00001 -0.00017 -0.00095 -0.00112 3.13292 D12 -0.00618 -0.00000 -0.00014 0.00022 0.00008 -0.00610 D13 0.00006 -0.00000 -0.00044 0.00002 -0.00042 -0.00036 D14 -3.13899 0.00000 0.00002 0.00007 0.00009 -3.13890 D15 3.13490 0.00000 -0.00079 0.00049 -0.00030 3.13460 D16 -0.00414 0.00001 -0.00033 0.00054 0.00021 -0.00393 D17 -3.13526 0.00002 -0.00025 0.00173 0.00148 -3.13378 D18 -0.00056 0.00002 -0.00011 0.00167 0.00156 0.00100 D19 0.00496 0.00001 -0.00029 0.00057 0.00028 0.00524 D20 3.13966 0.00001 -0.00015 0.00051 0.00036 3.14002 D21 -3.13887 -0.00001 0.00098 -0.00089 0.00009 -3.13878 D22 0.00945 -0.00001 0.00084 -0.00083 0.00001 0.00946 D23 0.00018 -0.00001 0.00052 -0.00095 -0.00043 -0.00024 D24 -3.13468 -0.00001 0.00038 -0.00088 -0.00050 -3.13518 D25 2.78600 0.00002 0.01121 0.00665 0.01786 2.80385 D26 0.60040 -0.00000 0.01192 0.00727 0.01919 0.61958 D27 -1.43360 0.00010 0.01234 0.00695 0.01929 -1.41431 D28 -0.36254 0.00003 0.01135 0.00658 0.01794 -0.34460 D29 -2.54814 0.00000 0.01206 0.00720 0.01927 -2.52887 D30 1.70105 0.00011 0.01249 0.00689 0.01937 1.72042 D31 -1.32042 -0.00006 -0.00710 -0.00488 -0.01198 -1.33240 D32 0.72989 -0.00003 -0.00686 -0.00424 -0.01111 0.71879 D33 0.82308 -0.00005 -0.00756 -0.00517 -0.01273 0.81036 D34 2.87340 -0.00002 -0.00732 -0.00453 -0.01185 2.86155 D35 2.97629 -0.00002 -0.00722 -0.00497 -0.01220 2.96410 D36 -1.25657 0.00001 -0.00698 -0.00434 -0.01132 -1.26789 D37 -0.69707 -0.00000 0.01334 0.00179 0.01514 -0.68193 D38 -2.91253 0.00005 0.01356 0.00210 0.01565 -2.89687 D39 1.50593 -0.00001 0.01418 0.00140 0.01558 1.52151 D40 -2.78712 -0.00004 0.01248 0.00150 0.01399 -2.77313 D41 1.28061 0.00001 0.01270 0.00181 0.01450 1.29512 D42 -0.58412 -0.00004 0.01332 0.00111 0.01443 -0.56969 D43 1.37645 -0.00005 0.01285 0.00142 0.01428 1.39073 D44 -0.83901 0.00000 0.01307 0.00173 0.01479 -0.82421 D45 -2.70374 -0.00005 0.01369 0.00103 0.01472 -2.68901 D46 0.61136 -0.00006 -0.01670 0.00040 -0.01631 0.59505 D47 -1.54795 0.00001 -0.01468 -0.00018 -0.01486 -1.56280 D48 2.54129 -0.00011 -0.01495 -0.00041 -0.01536 2.52594 D49 -2.29425 -0.00012 0.01439 -0.00423 0.01016 -2.28410 D50 -0.10006 -0.00006 0.01513 -0.00400 0.01112 -0.08894 D51 2.13826 0.00012 0.01678 -0.00400 0.01278 2.15104 Item Value Threshold Converged? Maximum Force 0.000502 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.062653 0.010000 NO RMS Displacement 0.018275 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487274 0.000000 3 H 2.489322 4.301237 0.000000 4 H 4.297980 2.469691 4.960786 0.000000 5 H 4.298676 4.957620 2.472007 4.298464 0.000000 6 H 5.843719 5.508585 4.645311 3.777382 2.338319 7 H 5.867129 4.679034 5.639934 2.651938 4.106396 8 H 7.091697 5.934956 6.548235 3.621831 4.550020 9 H 6.495928 4.882893 6.538790 2.515220 5.022418 10 H 6.690414 6.410684 5.680487 5.018932 4.053973 11 C 1.086593 2.156135 2.157742 3.401167 3.400833 12 C 2.157331 1.086727 3.399705 2.150851 3.870907 13 C 2.157821 3.399210 1.086686 3.874111 2.151591 14 C 3.405802 2.150355 3.875654 1.085157 3.398318 15 C 3.402813 3.869938 2.150905 3.397843 1.087692 16 C 3.897592 3.408650 3.410885 2.157180 2.155541 17 C 5.411740 4.697150 4.669173 2.760307 2.707071 18 N 6.132953 4.916142 5.786826 2.627509 4.020127 19 O 7.783072 7.008936 6.816831 4.894755 4.616997 20 O 6.501203 5.083917 6.423529 2.947767 4.911110 21 O 5.891610 5.463285 5.099153 4.061282 3.564225 22 P 6.411073 5.559805 5.718999 3.552699 3.799016 6 7 8 9 10 6 H 0.000000 7 H 2.562720 0.000000 8 H 2.356641 1.641868 0.000000 9 H 3.501959 2.935610 2.565258 0.000000 10 H 3.698956 5.492191 4.914275 4.001765 0.000000 11 C 4.779953 4.863600 6.028132 5.502157 5.792332 12 C 4.550481 4.076112 5.279704 4.469672 5.612890 13 C 3.974720 4.710779 5.672938 5.530222 5.151266 14 C 3.410445 2.865767 3.922205 3.175444 4.747607 15 C 2.590713 3.709414 4.435468 4.548836 4.195740 16 C 2.137318 2.593860 3.343808 3.222985 3.943261 17 C 1.099497 2.062947 2.061573 2.521535 3.506562 18 N 2.162282 1.019029 1.019670 2.115790 4.658477 19 O 2.874868 4.272520 3.054989 3.039125 2.571234 20 O 3.603652 3.668756 3.192447 0.983680 3.181413 21 O 3.213819 4.740718 4.368981 3.288461 0.972085 22 P 2.405479 3.556412 2.860601 2.104852 2.139444 11 12 13 14 15 11 C 0.000000 12 C 1.395372 0.000000 13 C 1.396058 2.412188 0.000000 14 C 2.420815 1.395247 2.788990 0.000000 15 C 2.417149 2.783229 1.393963 2.411715 0.000000 16 C 2.811001 2.428061 2.430288 1.401683 1.401103 17 C 4.325168 3.827597 3.808944 2.548511 2.518731 18 N 5.078446 4.270915 4.845369 2.912814 3.701864 19 O 6.729484 6.233979 6.113016 4.965630 4.814804 20 O 5.523014 4.614881 5.471279 3.407463 4.501395 21 O 4.962107 4.679948 4.441905 3.791498 3.496940 22 P 5.370079 4.808667 4.911684 3.577886 3.716990 16 17 18 19 20 16 C 0.000000 17 C 1.514404 0.000000 18 N 2.479630 1.482743 0.000000 19 O 4.087571 2.797197 3.306942 0.000000 20 O 3.323737 2.685526 2.781918 2.658771 0.000000 21 O 3.084482 2.804267 3.954660 2.604677 2.522136 22 P 2.843546 1.857872 2.623969 1.487249 1.615617 21 22 21 O 0.000000 22 P 1.620556 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.542315 -0.398419 -0.734149 2 1 0 -3.202054 1.482875 -1.656630 3 1 0 -3.529428 -1.915095 0.960099 4 1 0 -0.878121 1.841726 -0.901691 5 1 0 -1.208008 -1.544922 1.724824 6 1 0 0.663331 -0.155116 1.909921 7 1 0 0.154755 2.321821 1.493189 8 1 0 1.742400 1.916509 1.597296 9 1 0 1.627181 1.623566 -0.948575 10 1 0 1.850812 -2.369355 -0.804727 11 6 0 -3.520649 -0.239894 -0.399856 12 6 0 -2.768918 0.816612 -0.915373 13 6 0 -2.952099 -1.091126 0.549424 14 6 0 -1.456591 1.021922 -0.488338 15 6 0 -1.642944 -0.882057 0.980167 16 6 0 -0.879428 0.175255 0.468089 17 6 0 0.542640 0.369498 0.951220 18 7 0 0.901925 1.805858 1.030652 19 8 0 3.138811 -0.573280 0.509205 20 8 0 1.822445 0.759995 -1.377226 21 8 0 1.215293 -1.638420 -0.887181 22 15 0 1.844234 -0.323481 -0.178967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6467557 0.5338346 0.5029643 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.7209360218 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599353545 A.U. after 11 cycles Convg = 0.9151D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000601478 RMS 0.000077430 Step number 32 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 7.81D-02 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00069 0.00328 0.00385 0.00757 0.01365 Eigenvalues --- 0.01550 0.01905 0.01942 0.01969 0.01981 Eigenvalues --- 0.02004 0.02016 0.02020 0.02052 0.04306 Eigenvalues --- 0.05753 0.06308 0.07158 0.09745 0.11202 Eigenvalues --- 0.12037 0.13927 0.15423 0.15930 0.15991 Eigenvalues --- 0.16001 0.16006 0.16014 0.16151 0.16348 Eigenvalues --- 0.16697 0.17949 0.19256 0.21995 0.22012 Eigenvalues --- 0.23448 0.23529 0.25193 0.31272 0.33353 Eigenvalues --- 0.34662 0.40019 0.40085 0.40631 0.43157 Eigenvalues --- 0.43795 0.43898 0.43936 0.43951 0.43957 Eigenvalues --- 0.43993 0.44109 0.44396 0.44510 0.44740 Eigenvalues --- 0.51219 0.74621 0.81812 0.95519 0.99840 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.14498 -0.90690 -0.45163 0.17500 0.11280 DIIS coeff's: -0.05174 0.02983 -0.05233 Cosine: 0.969 > 0.500 Length: 1.662 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02609427 RMS(Int)= 0.00017240 Iteration 2 RMS(Cart)= 0.00026733 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05336 -0.00001 -0.00003 0.00002 -0.00001 2.05335 R2 2.05362 -0.00001 -0.00003 -0.00000 -0.00003 2.05359 R3 2.05354 -0.00001 -0.00003 0.00002 -0.00001 2.05353 R4 2.05065 -0.00002 -0.00010 -0.00001 -0.00011 2.05054 R5 2.05544 -0.00002 0.00006 -0.00006 0.00000 2.05544 R6 2.07775 -0.00003 -0.00054 0.00003 -0.00050 2.07724 R7 1.92569 -0.00003 -0.00017 -0.00001 -0.00018 1.92551 R8 1.92690 -0.00004 -0.00004 -0.00006 -0.00010 1.92680 R9 1.85889 0.00060 0.00141 0.00058 0.00199 1.86088 R10 1.83697 -0.00011 -0.00009 -0.00008 -0.00018 1.83680 R11 2.63687 0.00001 0.00033 -0.00004 0.00029 2.63716 R12 2.63817 -0.00001 -0.00023 -0.00004 -0.00027 2.63789 R13 2.63663 -0.00000 -0.00029 0.00001 -0.00028 2.63636 R14 2.63421 0.00002 0.00035 -0.00001 0.00034 2.63455 R15 2.64880 0.00000 0.00018 0.00015 0.00033 2.64913 R16 2.64770 -0.00001 -0.00008 -0.00008 -0.00015 2.64755 R17 2.86181 0.00001 -0.00042 0.00011 -0.00031 2.86150 R18 2.80198 0.00005 0.00111 0.00048 0.00158 2.80356 R19 3.51087 0.00033 0.00128 0.00005 0.00134 3.51221 R20 2.81049 0.00007 0.00005 -0.00001 0.00004 2.81053 R21 3.05307 0.00001 -0.00006 0.00008 0.00002 3.05310 R22 3.06241 -0.00022 0.00019 -0.00028 -0.00009 3.06231 A1 2.09826 0.00000 -0.00020 0.00006 -0.00014 2.09812 A2 2.09805 -0.00001 0.00012 -0.00009 0.00003 2.09808 A3 2.08688 0.00001 0.00009 0.00002 0.00011 2.08699 A4 2.09611 0.00001 -0.00007 0.00004 -0.00003 2.09608 A5 2.08683 0.00000 0.00003 0.00002 0.00005 2.08688 A6 2.10024 -0.00001 0.00004 -0.00006 -0.00002 2.10022 A7 2.09779 -0.00001 0.00018 -0.00010 0.00008 2.09787 A8 2.08966 -0.00000 -0.00005 0.00002 -0.00003 2.08963 A9 2.09571 0.00001 -0.00012 0.00007 -0.00005 2.09567 A10 2.08976 0.00000 -0.00007 -0.00004 -0.00012 2.08964 A11 2.09064 -0.00000 0.00015 0.00002 0.00016 2.09081 A12 2.10279 0.00000 -0.00008 0.00002 -0.00006 2.10273 A13 2.08943 0.00001 -0.00010 0.00005 -0.00004 2.08938 A14 2.08541 0.00002 0.00011 -0.00000 0.00011 2.08552 A15 2.10834 -0.00003 -0.00002 -0.00005 -0.00007 2.10827 A16 2.07239 0.00002 0.00009 -0.00001 0.00008 2.07247 A17 2.12570 -0.00007 -0.00022 -0.00020 -0.00042 2.12529 A18 2.08508 0.00004 0.00013 0.00021 0.00034 2.08541 A19 1.89658 0.00001 0.00009 0.00011 0.00020 1.89678 A20 1.97024 -0.00001 -0.00090 -0.00022 -0.00112 1.96912 A21 1.84996 -0.00002 0.00046 -0.00016 0.00030 1.85026 A22 1.94860 -0.00004 -0.00064 -0.00012 -0.00077 1.94783 A23 1.99979 0.00003 0.00129 0.00023 0.00152 2.00131 A24 1.79687 0.00003 -0.00026 0.00015 -0.00011 1.79677 A25 1.87253 0.00003 0.00084 0.00001 0.00086 1.87339 A26 1.91467 -0.00002 0.00018 0.00006 0.00024 1.91492 A27 1.91200 0.00001 0.00042 0.00044 0.00086 1.91285 A28 1.84235 -0.00009 -0.00367 0.00032 -0.00335 1.83900 A29 1.89581 0.00002 0.00011 0.00063 0.00075 1.89656 A30 1.97251 0.00008 -0.00043 0.00064 0.00021 1.97271 A31 1.76358 0.00001 -0.00144 -0.00054 -0.00198 1.76160 A32 1.87193 -0.00016 0.00067 -0.00039 0.00028 1.87222 A33 2.05733 -0.00003 0.00109 -0.00022 0.00088 2.05820 A34 1.98641 0.00000 0.00038 -0.00037 0.00002 1.98643 A35 1.78728 0.00009 -0.00042 0.00084 0.00040 1.78768 D1 -0.00411 -0.00000 0.00015 -0.00065 -0.00050 -0.00461 D2 -3.14099 -0.00000 0.00010 0.00001 0.00011 -3.14088 D3 3.13875 -0.00000 0.00018 -0.00090 -0.00072 3.13803 D4 0.00187 0.00000 0.00013 -0.00024 -0.00011 0.00176 D5 -0.00228 0.00000 -0.00007 -0.00013 -0.00020 -0.00249 D6 -3.13722 0.00001 0.00006 0.00006 0.00013 -3.13709 D7 3.13804 -0.00000 -0.00010 0.00012 0.00002 3.13806 D8 0.00311 0.00000 0.00003 0.00031 0.00035 0.00346 D9 -0.00398 -0.00001 -0.00083 -0.00081 -0.00164 -0.00562 D10 3.14018 -0.00000 -0.00016 0.00057 0.00041 3.14059 D11 3.13292 -0.00001 -0.00078 -0.00147 -0.00224 3.13067 D12 -0.00610 -0.00000 -0.00011 -0.00009 -0.00020 -0.00630 D13 -0.00036 0.00000 -0.00061 0.00046 -0.00015 -0.00051 D14 -3.13890 0.00000 -0.00008 0.00013 0.00005 -3.13884 D15 3.13460 -0.00000 -0.00075 0.00027 -0.00048 3.13413 D16 -0.00393 -0.00000 -0.00021 -0.00006 -0.00028 -0.00421 D17 -3.13378 0.00001 0.00060 0.00172 0.00232 -3.13146 D18 0.00100 0.00003 0.00157 0.00197 0.00354 0.00454 D19 0.00524 0.00000 -0.00006 0.00033 0.00027 0.00551 D20 3.14002 0.00002 0.00091 0.00058 0.00149 3.14151 D21 -3.13878 -0.00000 0.00076 -0.00059 0.00017 -3.13862 D22 0.00946 -0.00001 -0.00019 -0.00084 -0.00102 0.00844 D23 -0.00024 -0.00000 0.00022 -0.00026 -0.00003 -0.00028 D24 -3.13518 -0.00001 -0.00072 -0.00050 -0.00122 -3.13641 D25 2.80385 0.00002 0.02334 0.00560 0.02895 2.83280 D26 0.61958 0.00005 0.02488 0.00589 0.03077 0.65036 D27 -1.41431 0.00002 0.02480 0.00563 0.03043 -1.38388 D28 -0.34460 0.00003 0.02432 0.00586 0.03018 -0.31443 D29 -2.52887 0.00006 0.02586 0.00614 0.03200 -2.49687 D30 1.72042 0.00003 0.02578 0.00588 0.03166 1.75208 D31 -1.33240 -0.00002 -0.01327 -0.00121 -0.01448 -1.34688 D32 0.71879 0.00002 -0.01189 -0.00090 -0.01279 0.70600 D33 0.81036 -0.00004 -0.01431 -0.00132 -0.01563 0.79473 D34 2.86155 -0.00000 -0.01293 -0.00101 -0.01395 2.84760 D35 2.96410 -0.00000 -0.01327 -0.00101 -0.01428 2.94982 D36 -1.26789 0.00003 -0.01189 -0.00071 -0.01260 -1.28049 D37 -0.68193 0.00003 0.01212 0.00278 0.01490 -0.66704 D38 -2.89687 0.00002 0.01198 0.00305 0.01504 -2.88183 D39 1.52151 -0.00003 0.01282 0.00246 0.01528 1.53679 D40 -2.77313 0.00002 0.01092 0.00261 0.01353 -2.75960 D41 1.29512 0.00001 0.01079 0.00288 0.01368 1.30880 D42 -0.56969 -0.00005 0.01163 0.00229 0.01392 -0.55577 D43 1.39073 0.00002 0.01119 0.00253 0.01372 1.40444 D44 -0.82421 0.00001 0.01106 0.00280 0.01386 -0.81035 D45 -2.68901 -0.00004 0.01190 0.00221 0.01410 -2.67491 D46 0.59505 0.00008 -0.00740 -0.00131 -0.00870 0.58636 D47 -1.56280 -0.00000 -0.00637 -0.00158 -0.00796 -1.57077 D48 2.52594 -0.00006 -0.00724 -0.00164 -0.00889 2.51705 D49 -2.28410 -0.00003 0.00645 -0.00573 0.00072 -2.28338 D50 -0.08894 -0.00005 0.00667 -0.00545 0.00122 -0.08772 D51 2.15104 -0.00002 0.00797 -0.00534 0.00263 2.15367 Item Value Threshold Converged? Maximum Force 0.000601 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.095345 0.010000 NO RMS Displacement 0.026089 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487256 0.000000 3 H 2.489271 4.301269 0.000000 4 H 4.297777 2.469445 4.960821 0.000000 5 H 4.298684 4.957701 2.472116 4.298653 0.000000 6 H 5.843373 5.511863 4.640987 3.782697 2.329941 7 H 5.854816 4.687230 5.614320 2.681231 4.079690 8 H 7.087361 5.943960 6.533527 3.641966 4.532234 9 H 6.508738 4.884625 6.555463 2.498921 5.034259 10 H 6.683413 6.363940 5.719400 4.961582 4.112881 11 C 1.086585 2.156241 2.157654 3.401076 3.400796 12 C 2.157376 1.086711 3.399814 2.150598 3.871003 13 C 2.157702 3.399222 1.086681 3.874153 2.151728 14 C 3.405709 2.150239 3.875761 1.085099 3.398504 15 C 3.402850 3.870019 2.151044 3.397945 1.087692 16 C 3.897509 3.408677 3.410898 2.157390 2.155537 17 C 5.411507 4.696754 4.669341 2.760036 2.707409 18 N 6.131096 4.925068 5.776788 2.647682 4.007158 19 O 7.782335 6.996238 6.828398 4.876417 4.634352 20 O 6.519650 5.075196 6.458426 2.911804 4.944695 21 O 5.890227 5.419943 5.142021 4.001884 3.625681 22 P 6.415282 5.543033 5.742203 3.521842 3.830221 6 7 8 9 10 6 H 0.000000 7 H 2.567906 0.000000 8 H 2.353570 1.642266 0.000000 9 H 3.489725 2.913201 2.551105 0.000000 10 H 3.707077 5.490978 4.926538 4.001460 0.000000 11 C 4.779593 4.852033 6.024269 5.513447 5.785610 12 C 4.552578 4.077337 5.284106 4.474083 5.580884 13 C 3.971823 4.690311 5.662424 5.544082 5.172892 14 C 3.413537 2.874844 3.930743 3.173103 4.711822 15 C 2.586237 3.688656 4.423882 4.559429 4.224592 16 C 2.137126 2.587985 3.342524 3.224959 3.938612 17 C 1.099231 2.063788 2.062868 2.512723 3.507407 18 N 2.162036 1.018934 1.019617 2.097283 4.659436 19 O 2.871357 4.283374 3.074693 3.041269 2.571871 20 O 3.600613 3.654561 3.187489 0.984734 3.183047 21 O 3.222517 4.735226 4.376479 3.285730 0.971991 22 P 2.406185 3.556201 2.869516 2.103135 2.139855 11 12 13 14 15 11 C 0.000000 12 C 1.395523 0.000000 13 C 1.395913 2.412272 0.000000 14 C 2.420803 1.395099 2.789103 0.000000 15 C 2.417147 2.783326 1.394145 2.411855 0.000000 16 C 2.810926 2.428047 2.430327 1.401858 1.401021 17 C 4.324942 3.827219 3.809044 2.548224 2.518767 18 N 5.076840 4.276117 4.838338 2.922011 3.693476 19 O 6.728729 6.225721 6.119978 4.955500 4.823638 20 O 5.540108 4.615360 5.499211 3.398404 4.527796 21 O 4.960559 4.651080 4.468815 3.755889 3.531114 22 P 5.373990 4.799060 4.928049 3.562823 3.736320 16 17 18 19 20 16 C 0.000000 17 C 1.514242 0.000000 18 N 2.479535 1.483582 0.000000 19 O 4.086774 2.798018 3.316156 0.000000 20 O 3.331965 2.683938 2.771666 2.659501 0.000000 21 O 3.082349 2.805111 3.952390 2.604669 2.522516 22 P 2.845403 1.858580 2.625058 1.487269 1.615630 21 22 21 O 0.000000 22 P 1.620507 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.544155 -0.384473 -0.742169 2 1 0 -3.177477 1.463002 -1.693733 3 1 0 -3.557182 -1.880670 0.985184 4 1 0 -0.852741 1.807998 -0.935618 5 1 0 -1.235267 -1.522867 1.754630 6 1 0 0.659194 -0.175297 1.908567 7 1 0 0.145659 2.307688 1.502108 8 1 0 1.731707 1.900926 1.628735 9 1 0 1.640221 1.637891 -0.907124 10 1 0 1.840381 -2.358078 -0.845099 11 6 0 -3.522311 -0.231615 -0.405813 12 6 0 -2.755784 0.806252 -0.937562 13 6 0 -2.968320 -1.071386 0.561891 14 6 0 -1.443270 1.004267 -0.508147 15 6 0 -1.658741 -0.869329 0.995267 16 6 0 -0.880603 0.169157 0.467150 17 6 0 0.540670 0.357500 0.954425 18 7 0 0.899857 1.793840 1.048927 19 8 0 3.133167 -0.598431 0.513895 20 8 0 1.840637 0.783920 -1.354638 21 8 0 1.212369 -1.619844 -0.918428 22 15 0 1.846095 -0.324482 -0.179192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6479915 0.5318492 0.5036825 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.5994040095 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599362771 A.U. after 11 cycles Convg = 0.7789D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000319582 RMS 0.000061052 Step number 33 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.21D+00 RLast= 9.45D-02 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00021 0.00262 0.00378 0.00757 0.01344 Eigenvalues --- 0.01549 0.01893 0.01935 0.01964 0.01978 Eigenvalues --- 0.02004 0.02017 0.02022 0.02052 0.04370 Eigenvalues --- 0.05750 0.06400 0.07158 0.09628 0.11437 Eigenvalues --- 0.12183 0.14695 0.15646 0.15961 0.15998 Eigenvalues --- 0.16004 0.16005 0.16020 0.16175 0.16326 Eigenvalues --- 0.16920 0.17972 0.20078 0.21972 0.22011 Eigenvalues --- 0.22873 0.23569 0.25077 0.32101 0.33825 Eigenvalues --- 0.34619 0.40028 0.40118 0.41166 0.43166 Eigenvalues --- 0.43834 0.43904 0.43935 0.43950 0.43958 Eigenvalues --- 0.43985 0.44183 0.44379 0.44519 0.44758 Eigenvalues --- 0.50486 0.72983 0.75266 0.94589 0.99890 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.47241 0.47171 -0.86720 -0.20004 0.12051 DIIS coeff's: 0.02651 -0.00749 0.02769 -0.04409 Cosine: 0.914 > 0.500 Length: 1.634 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03529047 RMS(Int)= 0.00031023 Iteration 2 RMS(Cart)= 0.00048658 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05335 -0.00000 -0.00004 0.00003 -0.00000 2.05335 R2 2.05359 -0.00001 -0.00004 0.00001 -0.00003 2.05355 R3 2.05353 -0.00000 -0.00003 0.00003 -0.00000 2.05353 R4 2.05054 -0.00002 -0.00013 -0.00004 -0.00017 2.05037 R5 2.05544 -0.00002 0.00004 -0.00006 -0.00002 2.05542 R6 2.07724 0.00000 -0.00065 0.00009 -0.00056 2.07669 R7 1.92551 -0.00001 -0.00024 0.00001 -0.00023 1.92527 R8 1.92680 -0.00001 -0.00011 0.00002 -0.00009 1.92671 R9 1.86088 0.00030 0.00206 0.00043 0.00248 1.86336 R10 1.83680 -0.00004 -0.00017 -0.00002 -0.00019 1.83661 R11 2.63716 0.00001 0.00041 -0.00002 0.00038 2.63754 R12 2.63789 -0.00000 -0.00032 -0.00002 -0.00034 2.63755 R13 2.63636 -0.00001 -0.00036 -0.00002 -0.00038 2.63598 R14 2.63455 0.00001 0.00045 -0.00001 0.00045 2.63500 R15 2.64913 -0.00001 0.00032 0.00009 0.00041 2.64954 R16 2.64755 -0.00001 -0.00015 -0.00008 -0.00023 2.64732 R17 2.86150 0.00001 -0.00051 0.00018 -0.00033 2.86117 R18 2.80356 0.00000 0.00161 0.00031 0.00192 2.80548 R19 3.51221 0.00032 0.00177 -0.00015 0.00162 3.51383 R20 2.81053 0.00002 0.00004 0.00001 0.00005 2.81058 R21 3.05310 -0.00001 -0.00006 0.00018 0.00012 3.05322 R22 3.06231 -0.00015 0.00014 -0.00032 -0.00018 3.06213 A1 2.09812 0.00001 -0.00022 0.00008 -0.00015 2.09797 A2 2.09808 -0.00001 0.00010 -0.00011 -0.00002 2.09806 A3 2.08699 0.00000 0.00013 0.00003 0.00016 2.08715 A4 2.09608 0.00001 -0.00008 0.00006 -0.00002 2.09606 A5 2.08688 -0.00000 0.00006 -0.00000 0.00005 2.08693 A6 2.10022 -0.00001 0.00002 -0.00005 -0.00004 2.10018 A7 2.09787 -0.00001 0.00017 -0.00009 0.00008 2.09794 A8 2.08963 0.00001 -0.00005 0.00006 0.00001 2.08965 A9 2.09567 0.00000 -0.00012 0.00003 -0.00009 2.09557 A10 2.08964 0.00001 -0.00007 0.00002 -0.00005 2.08959 A11 2.09081 -0.00001 0.00016 -0.00004 0.00012 2.09092 A12 2.10273 0.00000 -0.00010 0.00001 -0.00008 2.10265 A13 2.08938 0.00001 -0.00010 0.00010 -0.00000 2.08938 A14 2.08552 0.00000 0.00015 -0.00006 0.00009 2.08561 A15 2.10827 -0.00001 -0.00005 -0.00004 -0.00009 2.10819 A16 2.07247 0.00001 0.00012 0.00001 0.00013 2.07260 A17 2.12529 -0.00004 -0.00040 -0.00027 -0.00068 2.12461 A18 2.08541 0.00003 0.00029 0.00026 0.00055 2.08597 A19 1.89678 0.00004 0.00022 0.00003 0.00024 1.89702 A20 1.96912 -0.00002 -0.00107 -0.00041 -0.00148 1.96764 A21 1.85026 -0.00005 0.00022 -0.00004 0.00018 1.85044 A22 1.94783 -0.00009 -0.00091 -0.00041 -0.00133 1.94650 A23 2.00131 -0.00002 0.00166 0.00014 0.00180 2.00311 A24 1.79677 0.00015 -0.00008 0.00072 0.00064 1.79741 A25 1.87339 0.00001 0.00111 -0.00032 0.00079 1.87418 A26 1.91492 -0.00002 0.00017 -0.00012 0.00005 1.91497 A27 1.91285 0.00000 0.00078 0.00011 0.00089 1.91374 A28 1.83900 0.00000 -0.00403 -0.00007 -0.00411 1.83489 A29 1.89656 -0.00003 0.00025 0.00025 0.00051 1.89706 A30 1.97271 0.00013 -0.00015 0.00100 0.00085 1.97356 A31 1.76160 0.00008 -0.00170 -0.00033 -0.00203 1.75957 A32 1.87222 -0.00018 0.00051 -0.00067 -0.00016 1.87206 A33 2.05820 -0.00011 0.00118 -0.00077 0.00041 2.05862 A34 1.98643 -0.00002 0.00021 -0.00037 -0.00016 1.98628 A35 1.78768 0.00011 -0.00023 0.00112 0.00087 1.78855 D1 -0.00461 -0.00000 -0.00011 -0.00042 -0.00053 -0.00514 D2 -3.14088 -0.00000 0.00012 -0.00015 -0.00003 -3.14091 D3 3.13803 -0.00000 -0.00027 -0.00068 -0.00095 3.13708 D4 0.00176 -0.00000 -0.00004 -0.00040 -0.00044 0.00132 D5 -0.00249 0.00000 -0.00013 0.00001 -0.00012 -0.00261 D6 -3.13709 0.00000 0.00004 0.00003 0.00007 -3.13702 D7 3.13806 0.00000 0.00003 0.00027 0.00029 3.13836 D8 0.00346 0.00000 0.00020 0.00029 0.00048 0.00394 D9 -0.00562 -0.00001 -0.00138 -0.00096 -0.00234 -0.00796 D10 3.14059 -0.00000 0.00009 0.00044 0.00053 3.14113 D11 3.13067 -0.00001 -0.00160 -0.00123 -0.00284 3.12784 D12 -0.00630 0.00000 -0.00013 0.00017 0.00003 -0.00626 D13 -0.00051 -0.00000 -0.00053 0.00026 -0.00027 -0.00078 D14 -3.13884 0.00000 -0.00001 0.00009 0.00007 -3.13877 D15 3.13413 0.00000 -0.00070 0.00024 -0.00046 3.13367 D16 -0.00421 0.00000 -0.00018 0.00006 -0.00012 -0.00432 D17 -3.13146 0.00001 0.00162 0.00158 0.00321 -3.12825 D18 0.00454 0.00002 0.00286 0.00247 0.00533 0.00987 D19 0.00551 0.00000 0.00015 0.00018 0.00033 0.00584 D20 3.14151 0.00002 0.00139 0.00107 0.00246 -3.13922 D21 -3.13862 -0.00000 0.00052 -0.00047 0.00005 -3.13856 D22 0.00844 -0.00002 -0.00068 -0.00134 -0.00202 0.00642 D23 -0.00028 -0.00001 0.00001 -0.00030 -0.00029 -0.00057 D24 -3.13641 -0.00002 -0.00120 -0.00117 -0.00237 -3.13877 D25 2.83280 0.00003 0.03223 0.00757 0.03980 2.87260 D26 0.65036 0.00009 0.03408 0.00835 0.04243 0.69279 D27 -1.38388 -0.00003 0.03371 0.00762 0.04134 -1.34254 D28 -0.31443 0.00004 0.03348 0.00847 0.04194 -0.27249 D29 -2.49687 0.00010 0.03532 0.00925 0.04457 -2.45230 D30 1.75208 -0.00002 0.03496 0.00852 0.04348 1.79556 D31 -1.34688 0.00003 -0.01662 -0.00011 -0.01673 -1.36361 D32 0.70600 0.00003 -0.01472 -0.00050 -0.01522 0.69078 D33 0.79473 -0.00000 -0.01783 -0.00068 -0.01851 0.77622 D34 2.84760 -0.00000 -0.01592 -0.00107 -0.01699 2.83061 D35 2.94982 0.00001 -0.01637 -0.00029 -0.01666 2.93316 D36 -1.28049 0.00002 -0.01446 -0.00068 -0.01514 -1.29564 D37 -0.66704 0.00002 0.01501 0.00397 0.01898 -0.64806 D38 -2.88183 0.00003 0.01479 0.00457 0.01938 -2.86246 D39 1.53679 -0.00006 0.01557 0.00368 0.01925 1.55604 D40 -2.75960 0.00002 0.01360 0.00388 0.01748 -2.74212 D41 1.30880 0.00003 0.01338 0.00448 0.01788 1.32667 D42 -0.55577 -0.00006 0.01416 0.00359 0.01775 -0.53802 D43 1.40444 0.00004 0.01388 0.00382 0.01769 1.42213 D44 -0.81035 0.00005 0.01365 0.00443 0.01808 -0.79226 D45 -2.67491 -0.00004 0.01444 0.00353 0.01796 -2.65696 D46 0.58636 0.00011 -0.00774 -0.00324 -0.01097 0.57538 D47 -1.57077 -0.00005 -0.00692 -0.00381 -0.01074 -1.58151 D48 2.51705 -0.00003 -0.00778 -0.00373 -0.01152 2.50553 D49 -2.28338 -0.00000 0.00693 -0.00652 0.00040 -2.28298 D50 -0.08772 0.00001 0.00727 -0.00600 0.00127 -0.08645 D51 2.15367 -0.00007 0.00871 -0.00638 0.00234 2.15601 Item Value Threshold Converged? Maximum Force 0.000320 0.002500 YES RMS Force 0.000061 0.001667 YES Maximum Displacement 0.129951 0.010000 NO RMS Displacement 0.035281 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487297 0.000000 3 H 2.489144 4.301329 0.000000 4 H 4.297580 2.469201 4.960874 0.000000 5 H 4.298695 4.957796 2.472360 4.298774 0.000000 6 H 5.842989 5.515879 4.635835 3.789023 2.319728 7 H 5.838304 4.700843 5.577843 2.724638 4.041002 8 H 7.080853 5.956495 6.512294 3.670200 4.506650 9 H 6.525945 4.888804 6.576766 2.481513 5.048993 10 H 6.675143 6.299862 5.773553 4.881376 4.192243 11 C 1.086584 2.156397 2.157537 3.400977 3.400752 12 C 2.157470 1.086693 3.399974 2.150313 3.871115 13 C 2.157526 3.399266 1.086680 3.874207 2.151932 14 C 3.405603 2.150076 3.875925 1.085009 3.398706 15 C 3.402875 3.870124 2.151266 3.398016 1.087682 16 C 3.897375 3.408690 3.410932 2.157584 2.155472 17 C 5.411215 4.696158 4.669696 2.759445 2.707921 18 N 6.127744 4.937472 5.761644 2.676351 3.987933 19 O 7.781745 6.978248 6.845449 4.850033 4.659305 20 O 6.544202 5.064595 6.503930 2.865390 4.988063 21 O 5.888868 5.360676 5.199935 3.919258 3.706775 22 P 6.420987 5.519961 5.773602 3.479045 3.871896 6 7 8 9 10 6 H 0.000000 7 H 2.573643 0.000000 8 H 2.349766 1.642605 0.000000 9 H 3.474780 2.887812 2.533572 0.000000 10 H 3.716693 5.488802 4.941803 4.000784 0.000000 11 C 4.779188 4.836558 6.018451 5.528744 5.777448 12 C 4.555169 4.080799 5.290133 4.481307 5.537220 13 C 3.968357 4.661447 5.647147 5.562131 5.203411 14 C 3.417321 2.889538 3.942668 3.172211 4.662300 15 C 2.580838 3.659146 4.407186 4.573181 4.264125 16 C 2.136932 2.580469 3.340577 3.228603 3.932005 17 C 1.098936 2.064632 2.064346 2.502407 3.507949 18 N 2.161677 1.018811 1.019569 2.075631 4.660616 19 O 2.867472 4.298082 3.101034 3.043812 2.572012 20 O 3.596922 3.638688 3.181482 0.986049 3.184875 21 O 3.232718 4.727753 4.385669 3.282474 0.971891 22 P 2.406906 3.556421 2.881067 2.101072 2.140052 11 12 13 14 15 11 C 0.000000 12 C 1.395727 0.000000 13 C 1.395731 2.412404 0.000000 14 C 2.420779 1.394898 2.789268 0.000000 15 C 2.417129 2.783449 1.394382 2.412033 0.000000 16 C 2.810794 2.428004 2.430368 1.402076 1.400899 17 C 4.324650 3.826678 3.809254 2.547777 2.518914 18 N 5.073877 4.283148 4.827541 2.934902 3.680885 19 O 6.728067 6.214135 6.130396 4.941150 4.836613 20 O 5.562872 4.616656 5.535817 3.387379 4.562232 21 O 4.958783 4.611614 4.505288 3.706673 3.576611 22 P 5.379231 4.785756 4.950163 3.541964 3.762230 16 17 18 19 20 16 C 0.000000 17 C 1.514066 0.000000 18 N 2.479107 1.484599 0.000000 19 O 4.085892 2.799555 3.329344 0.000000 20 O 3.343189 2.682441 2.760045 2.659906 0.000000 21 O 3.078825 2.805589 3.949452 2.604474 2.523375 22 P 2.847625 1.859437 2.627165 1.487294 1.615692 21 22 21 O 0.000000 22 P 1.620411 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.546518 -0.366967 -0.752614 2 1 0 -3.144016 1.430669 -1.746666 3 1 0 -3.594666 -1.830369 1.021723 4 1 0 -0.818272 1.758014 -0.984622 5 1 0 -1.271968 -1.488207 1.796685 6 1 0 0.653504 -0.199182 1.906736 7 1 0 0.132577 2.290188 1.512643 8 1 0 1.716343 1.882705 1.666896 9 1 0 1.657710 1.654143 -0.855664 10 1 0 1.827939 -2.342843 -0.893125 11 6 0 -3.524441 -0.221244 -0.413809 12 6 0 -2.737833 0.789045 -0.969340 13 6 0 -2.990200 -1.042649 0.580145 14 6 0 -1.425160 0.977931 -0.536960 15 6 0 -1.680030 -0.849509 1.016555 16 6 0 -0.882168 0.161372 0.465143 17 6 0 0.537847 0.343185 0.957989 18 7 0 0.895564 1.779613 1.070897 19 8 0 3.125991 -0.629951 0.519784 20 8 0 1.865011 0.812338 -1.325434 21 8 0 1.209104 -1.596008 -0.955195 22 15 0 1.848632 -0.325684 -0.178656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6499453 0.5291362 0.5046800 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.4461568984 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599374506 A.U. after 11 cycles Convg = 0.9184D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000267672 RMS 0.000053910 Step number 34 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.26D-01 DXMaxT set to 8.05D-01 Eigenvalues --- -0.00019 0.00189 0.00337 0.00770 0.01277 Eigenvalues --- 0.01512 0.01869 0.01932 0.01965 0.01980 Eigenvalues --- 0.02005 0.02012 0.02022 0.02053 0.04466 Eigenvalues --- 0.05737 0.06304 0.07169 0.09087 0.10622 Eigenvalues --- 0.11777 0.14348 0.15726 0.15793 0.15969 Eigenvalues --- 0.15998 0.16003 0.16018 0.16130 0.16245 Eigenvalues --- 0.16353 0.17742 0.19514 0.22001 0.22016 Eigenvalues --- 0.22545 0.23785 0.24916 0.29735 0.33148 Eigenvalues --- 0.34660 0.38346 0.40046 0.40160 0.42924 Eigenvalues --- 0.43296 0.43884 0.43935 0.43950 0.43967 Eigenvalues --- 0.43989 0.44114 0.44395 0.44457 0.44504 Eigenvalues --- 0.47339 0.73822 0.77273 0.94977 1.00101 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000185 Eigenvector: 1 R1 -0.00009 R2 -0.00035 R3 -0.00017 R4 -0.00119 R5 0.00010 R6 -0.00419 R7 -0.00121 R8 0.00009 R9 0.01466 R10 -0.00085 R11 0.00324 R12 -0.00280 R13 -0.00341 R14 0.00388 R15 0.00329 R16 -0.00161 R17 -0.00299 R18 0.01501 R19 0.01390 R20 -0.00059 R21 -0.00068 R22 0.00147 A1 -0.00153 A2 0.00027 A3 0.00127 A4 -0.00071 A5 0.00067 A6 0.00001 A7 0.00107 A8 0.00021 A9 -0.00128 A10 0.00040 A11 -0.00005 A12 -0.00048 A13 -0.00045 A14 0.00040 A15 0.00004 A16 0.00044 A17 -0.00443 A18 0.00404 A19 0.00207 A20 -0.00937 A21 0.00281 A22 -0.01073 A23 0.01399 A24 0.00168 A25 0.00463 A26 0.00163 A27 0.00762 A28 -0.02355 A29 0.00249 A30 0.00292 A31 -0.01958 A32 0.00763 A33 0.00714 A34 -0.00267 A35 0.00347 D1 -0.00336 D2 0.00184 D3 -0.00628 D4 -0.00108 D5 -0.00224 D6 -0.00223 D7 0.00068 D8 0.00069 D9 -0.01510 D10 0.00580 D11 -0.02027 D12 0.00063 D13 -0.00410 D14 0.00017 D15 -0.00411 D16 0.00016 D17 0.02114 D18 0.03793 D19 0.00022 D20 0.01702 D21 0.00365 D22 -0.01275 D23 -0.00061 D24 -0.01701 D25 0.32370 D26 0.34156 D27 0.33763 D28 0.34062 D29 0.35847 D30 0.35455 D31 -0.12329 D32 -0.11218 D33 -0.13552 D34 -0.12441 D35 -0.12342 D36 -0.11231 D37 0.13871 D38 0.14159 D39 0.14307 D40 0.12578 D41 0.12867 D42 0.13015 D43 0.13013 D44 0.13302 D45 0.13450 D46 -0.09766 D47 -0.09057 D48 -0.09458 D49 0.05057 D50 0.05836 D51 0.06825 Cosine: 0.123 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: -0.13767 2.91749 -1.77982 Cosine: 0.808 > 0.500 Length: 0.681 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01665925 RMS(Int)= 0.00006699 Iteration 2 RMS(Cart)= 0.00010873 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05335 0.00000 -0.00002 0.00003 0.00000 2.05335 R2 2.05355 -0.00001 -0.00001 0.00000 -0.00001 2.05354 R3 2.05353 -0.00000 -0.00002 0.00003 0.00001 2.05354 R4 2.05037 -0.00002 -0.00000 -0.00013 -0.00014 2.05023 R5 2.05542 -0.00002 0.00002 -0.00011 -0.00009 2.05533 R6 2.07669 0.00003 -0.00026 0.00004 -0.00022 2.07647 R7 1.92527 0.00002 -0.00005 -0.00018 -0.00024 1.92504 R8 1.92671 0.00004 -0.00007 -0.00009 -0.00017 1.92654 R9 1.86336 -0.00004 0.00072 0.00122 0.00194 1.86531 R10 1.83661 0.00003 -0.00010 -0.00011 -0.00021 1.83640 R11 2.63754 0.00001 0.00007 0.00009 0.00017 2.63771 R12 2.63755 0.00001 -0.00009 -0.00004 -0.00013 2.63741 R13 2.63598 -0.00001 -0.00007 -0.00007 -0.00013 2.63584 R14 2.63500 0.00001 0.00010 0.00010 0.00020 2.63520 R15 2.64954 -0.00001 0.00012 0.00003 0.00016 2.64970 R16 2.64732 -0.00001 -0.00001 -0.00012 -0.00014 2.64718 R17 2.86117 0.00004 -0.00017 0.00018 0.00001 2.86118 R18 2.80548 -0.00002 0.00064 0.00012 0.00075 2.80624 R19 3.51383 0.00027 0.00054 -0.00002 0.00051 3.51434 R20 2.81058 -0.00005 0.00002 0.00014 0.00016 2.81073 R21 3.05322 -0.00001 -0.00009 0.00062 0.00054 3.05375 R22 3.06213 -0.00001 0.00004 -0.00062 -0.00057 3.06156 A1 2.09797 0.00001 -0.00008 0.00008 -0.00000 2.09797 A2 2.09806 -0.00001 0.00007 -0.00018 -0.00011 2.09795 A3 2.08715 0.00001 0.00001 0.00010 0.00012 2.08727 A4 2.09606 0.00001 -0.00003 0.00013 0.00010 2.09616 A5 2.08693 0.00000 0.00003 -0.00002 0.00000 2.08694 A6 2.10018 -0.00001 0.00000 -0.00011 -0.00011 2.10007 A7 2.09794 -0.00000 0.00005 -0.00010 -0.00006 2.09789 A8 2.08965 0.00001 -0.00007 0.00008 0.00001 2.08966 A9 2.09557 -0.00001 0.00002 0.00003 0.00005 2.09562 A10 2.08959 0.00003 -0.00015 0.00023 0.00008 2.08967 A11 2.09092 -0.00003 0.00016 -0.00018 -0.00003 2.09089 A12 2.10265 0.00001 -0.00000 -0.00005 -0.00006 2.10259 A13 2.08938 0.00001 -0.00008 0.00019 0.00012 2.08950 A14 2.08561 -0.00001 0.00010 0.00001 0.00011 2.08572 A15 2.10819 -0.00000 -0.00003 -0.00020 -0.00023 2.10796 A16 2.07260 0.00001 -0.00000 0.00023 0.00023 2.07283 A17 2.12461 -0.00005 0.00003 -0.00081 -0.00078 2.12383 A18 2.08597 0.00005 -0.00002 0.00058 0.00056 2.08652 A19 1.89702 0.00005 0.00008 0.00004 0.00011 1.89713 A20 1.96764 -0.00003 -0.00032 -0.00056 -0.00088 1.96676 A21 1.85044 -0.00005 0.00033 -0.00054 -0.00021 1.85024 A22 1.94650 -0.00010 0.00014 -0.00095 -0.00081 1.94569 A23 2.00311 -0.00005 0.00066 0.00025 0.00092 2.00402 A24 1.79741 0.00018 -0.00092 0.00182 0.00090 1.79831 A25 1.87418 -0.00002 0.00062 0.00008 0.00070 1.87488 A26 1.91497 -0.00000 0.00038 -0.00062 -0.00024 1.91472 A27 1.91374 0.00001 0.00051 -0.00026 0.00025 1.91400 A28 1.83489 0.00016 -0.00128 -0.00102 -0.00230 1.83260 A29 1.89706 -0.00006 0.00075 -0.00040 0.00035 1.89742 A30 1.97356 0.00014 -0.00060 0.00197 0.00137 1.97493 A31 1.75957 0.00005 -0.00121 0.00144 0.00023 1.75980 A32 1.87206 -0.00012 0.00069 -0.00292 -0.00224 1.86982 A33 2.05862 -0.00012 0.00109 -0.00199 -0.00090 2.05771 A34 1.98628 -0.00007 0.00021 -0.00008 0.00013 1.98641 A35 1.78855 0.00011 -0.00028 0.00148 0.00120 1.78976 D1 -0.00514 0.00000 -0.00029 -0.00001 -0.00030 -0.00544 D2 -3.14091 -0.00000 0.00023 -0.00064 -0.00042 -3.14132 D3 3.13708 -0.00000 -0.00021 -0.00030 -0.00051 3.13657 D4 0.00132 -0.00000 0.00030 -0.00092 -0.00062 0.00069 D5 -0.00261 0.00000 -0.00022 0.00052 0.00030 -0.00231 D6 -3.13702 -0.00000 0.00014 0.00027 0.00041 -3.13661 D7 3.13836 0.00001 -0.00030 0.00081 0.00051 3.13886 D8 0.00394 -0.00000 0.00007 0.00055 0.00062 0.00456 D9 -0.00796 -0.00001 -0.00026 -0.00160 -0.00185 -0.00981 D10 3.14113 0.00000 0.00012 -0.00016 -0.00004 3.14108 D11 3.12784 -0.00001 -0.00077 -0.00097 -0.00174 3.12610 D12 -0.00626 0.00000 -0.00039 0.00046 0.00007 -0.00619 D13 -0.00078 -0.00000 0.00004 0.00010 0.00014 -0.00064 D14 -3.13877 0.00000 0.00001 0.00004 0.00004 -3.13873 D15 3.13367 0.00000 -0.00032 0.00035 0.00003 3.13370 D16 -0.00432 0.00001 -0.00036 0.00029 -0.00007 -0.00439 D17 -3.12825 0.00001 0.00048 0.00180 0.00228 -3.12597 D18 0.00987 0.00003 0.00023 0.00386 0.00409 0.01396 D19 0.00584 0.00000 0.00010 0.00037 0.00047 0.00632 D20 -3.13922 0.00002 -0.00014 0.00243 0.00228 -3.13694 D21 -3.13856 -0.00000 0.00023 -0.00081 -0.00057 -3.13914 D22 0.00642 -0.00002 0.00048 -0.00282 -0.00234 0.00408 D23 -0.00057 -0.00001 0.00027 -0.00075 -0.00047 -0.00104 D24 -3.13877 -0.00002 0.00051 -0.00275 -0.00224 -3.14101 D25 2.87260 0.00004 0.00624 0.01258 0.01882 2.89142 D26 0.69279 0.00011 0.00650 0.01393 0.02042 0.71321 D27 -1.34254 -0.00002 0.00713 0.01209 0.01922 -1.32331 D28 -0.27249 0.00006 0.00599 0.01466 0.02065 -0.25184 D29 -2.45230 0.00013 0.00625 0.01600 0.02225 -2.43006 D30 1.79556 -0.00000 0.00689 0.01416 0.02105 1.81661 D31 -1.36361 0.00005 -0.00673 -0.00058 -0.00732 -1.37093 D32 0.69078 0.00003 -0.00546 -0.00100 -0.00646 0.68432 D33 0.77622 0.00002 -0.00677 -0.00166 -0.00842 0.76780 D34 2.83061 -0.00000 -0.00549 -0.00208 -0.00757 2.82305 D35 2.93316 0.00002 -0.00647 -0.00073 -0.00720 2.92596 D36 -1.29564 0.00000 -0.00519 -0.00115 -0.00634 -1.30197 D37 -0.64806 0.00001 0.00492 0.00201 0.00693 -0.64113 D38 -2.86246 0.00004 0.00473 0.00238 0.00711 -2.85535 D39 1.55604 -0.00007 0.00530 0.00107 0.00637 1.56241 D40 -2.74212 0.00000 0.00420 0.00219 0.00639 -2.73573 D41 1.32667 0.00004 0.00401 0.00255 0.00656 1.33323 D42 -0.53802 -0.00007 0.00457 0.00125 0.00582 -0.53220 D43 1.42213 0.00003 0.00429 0.00198 0.00627 1.42840 D44 -0.79226 0.00006 0.00410 0.00235 0.00645 -0.78582 D45 -2.65696 -0.00005 0.00466 0.00104 0.00571 -2.65125 D46 0.57538 0.00007 -0.00299 0.00391 0.00092 0.57630 D47 -1.58151 -0.00008 -0.00195 0.00147 -0.00048 -1.58199 D48 2.50553 -0.00001 -0.00271 0.00167 -0.00104 2.50449 D49 -2.28298 -0.00000 0.00082 -0.01155 -0.01073 -2.29371 D50 -0.08645 0.00004 0.00072 -0.01130 -0.01057 -0.09702 D51 2.15601 -0.00006 0.00203 -0.01277 -0.01074 2.14527 Item Value Threshold Converged? Maximum Force 0.000268 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.063460 0.010000 NO RMS Displacement 0.016659 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487476 0.000000 3 H 2.488920 4.301387 0.000000 4 H 4.297553 2.469173 4.960820 0.000000 5 H 4.298697 4.957966 2.472566 4.298754 0.000000 6 H 5.842915 5.517478 4.634125 3.791259 2.316044 7 H 5.828528 4.706504 5.558588 2.746191 4.021564 8 H 7.076555 5.961606 6.501274 3.683497 4.494156 9 H 6.537923 4.894783 6.590301 2.478298 5.059148 10 H 6.675998 6.271251 5.804823 4.841974 4.233714 11 C 1.086586 2.156534 2.157444 3.400907 3.400793 12 C 2.157549 1.086686 3.400045 2.150237 3.871292 13 C 2.157397 3.399358 1.086687 3.874146 2.152061 14 C 3.405555 2.150012 3.875961 1.084936 3.398843 15 C 3.402901 3.870339 2.151372 3.398039 1.087635 16 C 3.897193 3.408680 3.410846 2.157580 2.155435 17 C 5.411049 4.695631 4.670135 2.758571 2.708611 18 N 6.124935 4.942600 5.753430 2.690133 3.978397 19 O 7.783446 6.969918 6.856528 4.835944 4.673833 20 O 6.555409 5.059594 6.524649 2.843763 5.008001 21 O 5.888946 5.333863 5.225402 3.879270 3.740175 22 P 6.424599 5.509356 5.789193 3.457708 3.891598 6 7 8 9 10 6 H 0.000000 7 H 2.575714 0.000000 8 H 2.347777 1.642855 0.000000 9 H 3.471073 2.882031 2.528481 0.000000 10 H 3.723423 5.488779 4.949443 3.998644 0.000000 11 C 4.779125 4.827533 6.014647 5.539893 5.777839 12 C 4.556275 4.081558 5.292247 4.488953 5.518930 13 C 3.967177 4.645976 5.638959 5.574351 5.222785 14 C 3.418781 2.896364 3.947906 3.176574 4.639915 15 C 2.578898 3.643901 4.398699 4.583458 4.286979 16 C 2.136931 2.576578 3.339449 3.234856 3.931133 17 C 1.098819 2.064728 2.064809 2.501433 3.509838 18 N 2.161328 1.018686 1.019481 2.070730 4.662195 19 O 2.867095 4.305122 3.113133 3.042465 2.572717 20 O 3.596419 3.634832 3.182026 0.987078 3.181955 21 O 3.233411 4.722766 4.388569 3.282881 0.971781 22 P 2.406906 3.556718 2.886460 2.100329 2.139946 11 12 13 14 15 11 C 0.000000 12 C 1.395815 0.000000 13 C 1.395659 2.412501 0.000000 14 C 2.420722 1.394829 2.789296 0.000000 15 C 2.417192 2.783671 1.394488 2.412205 0.000000 16 C 2.810609 2.427975 2.430240 1.402159 1.400826 17 C 4.324484 3.826289 3.809486 2.547297 2.519264 18 N 5.071397 4.285765 4.821416 2.940695 3.674310 19 O 6.729497 6.209318 6.137723 4.934345 4.845000 20 O 5.573230 4.617207 5.552515 3.382503 4.578206 21 O 4.958024 4.593384 4.520977 3.682824 3.595113 22 P 5.382399 4.779818 4.961224 3.531950 3.774796 16 17 18 19 20 16 C 0.000000 17 C 1.514070 0.000000 18 N 2.478753 1.484998 0.000000 19 O 4.086496 2.801105 3.335788 0.000000 20 O 3.348887 2.683125 2.758185 2.659500 0.000000 21 O 3.074905 2.803286 3.947282 2.604397 2.524576 22 P 2.848689 1.859710 2.628605 1.487377 1.615976 21 22 21 O 0.000000 22 P 1.620107 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.548170 -0.357293 -0.757177 2 1 0 -3.128091 1.415452 -1.771223 3 1 0 -3.612926 -1.805751 1.037819 4 1 0 -0.801353 1.732546 -1.007967 5 1 0 -1.289427 -1.472508 1.814920 6 1 0 0.650720 -0.210888 1.905483 7 1 0 0.124454 2.280646 1.518698 8 1 0 1.707447 1.874042 1.685368 9 1 0 1.669801 1.661466 -0.833880 10 1 0 1.826673 -2.333195 -0.918844 11 6 0 -3.525738 -0.215654 -0.417707 12 6 0 -2.729344 0.780805 -0.984387 13 6 0 -3.000856 -1.028632 0.587993 14 6 0 -1.416437 0.964616 -0.550757 15 6 0 -1.690271 -0.840528 1.025695 16 6 0 -0.883006 0.156827 0.463629 17 6 0 0.536282 0.336232 0.959456 18 7 0 0.891967 1.772789 1.081976 19 8 0 3.124295 -0.641709 0.521267 20 8 0 1.875910 0.823792 -1.313612 21 8 0 1.207339 -1.585927 -0.967562 22 15 0 1.850199 -0.325686 -0.178088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6515584 0.5277646 0.5050754 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.3582701891 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599379859 A.U. after 11 cycles Convg = 0.2818D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000650097 RMS 0.000089829 Step number 35 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.14D-01 RLast= 6.01D-02 DXMaxT set to 8.05D-01 Eigenvalues --- -0.38871 0.00002 0.00225 0.00496 0.00863 Eigenvalues --- 0.01401 0.01612 0.01905 0.01934 0.01975 Eigenvalues --- 0.01988 0.02008 0.02022 0.02030 0.02058 Eigenvalues --- 0.04516 0.05786 0.06381 0.07176 0.09481 Eigenvalues --- 0.11607 0.12219 0.15143 0.15923 0.15979 Eigenvalues --- 0.16001 0.16005 0.16011 0.16144 0.16260 Eigenvalues --- 0.16688 0.18370 0.18404 0.21813 0.22013 Eigenvalues --- 0.22029 0.23531 0.24685 0.27980 0.32694 Eigenvalues --- 0.34559 0.38511 0.40045 0.40091 0.42063 Eigenvalues --- 0.43105 0.43724 0.43893 0.43936 0.43951 Eigenvalues --- 0.43969 0.44008 0.44147 0.44433 0.44507 Eigenvalues --- 0.46784 0.68733 0.74642 0.93760 0.99502 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.388714 Eigenvector: 1 R1 0.00062 R2 -0.00312 R3 -0.00479 R4 -0.00551 R5 -0.00833 R6 0.05589 R7 0.04687 R8 0.06338 R9 -0.27902 R10 0.05575 R11 -0.02216 R12 0.03062 R13 0.00350 R14 -0.00708 R15 -0.02244 R16 0.00519 R17 0.07133 R18 -0.04882 R19 -0.00308 R20 -0.08647 R21 0.11329 R22 0.17036 A1 0.00465 A2 -0.01093 A3 0.00628 A4 0.00236 A5 0.00634 A6 -0.00870 A7 -0.00719 A8 0.01771 A9 -0.01041 A10 0.05294 A11 -0.06646 A12 0.01346 A13 0.00897 A14 -0.01101 A15 0.00202 A16 -0.00254 A17 -0.07225 A18 0.07483 A19 0.07246 A20 -0.03318 A21 -0.06569 A22 -0.12831 A23 -0.09362 A24 0.25173 A25 -0.06155 A26 -0.00129 A27 0.02739 A28 0.69729 A29 -0.13561 A30 0.07887 A31 0.22251 A32 -0.06712 A33 -0.11180 A34 -0.07673 A35 -0.02594 D1 0.00371 D2 0.00411 D3 0.00375 D4 0.00415 D5 0.00220 D6 -0.01608 D7 0.00216 D8 -0.01611 D9 0.00186 D10 0.00938 D11 0.00145 D12 0.00897 D13 -0.00772 D14 -0.00302 D15 0.01036 D16 0.01506 D17 -0.00315 D18 0.02047 D19 -0.01003 D20 0.01358 D21 0.00277 D22 -0.02019 D23 -0.00188 D24 -0.02484 D25 0.03640 D26 0.11490 D27 -0.05529 D28 0.06012 D29 0.13862 D30 -0.03157 D31 0.09611 D32 0.03673 D33 0.07077 D34 0.01139 D35 0.04667 D36 -0.01271 D37 0.01918 D38 -0.03907 D39 -0.07578 D40 0.03033 D41 -0.02792 D42 -0.06463 D43 0.06837 D44 0.01011 D45 -0.02659 D46 0.09150 D47 -0.11364 D48 0.08137 D49 0.11222 D50 0.10939 D51 -0.09986 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.47873 0.52127 Cosine: 0.983 > 0.500 Length: 0.773 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01673197 RMS(Int)= 0.00007155 Iteration 2 RMS(Cart)= 0.00011061 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05335 0.00000 -0.00000 -0.00000 -0.00001 2.05334 R2 2.05354 -0.00001 0.00001 -0.00005 -0.00004 2.05350 R3 2.05354 -0.00001 -0.00001 -0.00002 -0.00003 2.05352 R4 2.05023 -0.00000 0.00007 -0.00015 -0.00008 2.05015 R5 2.05533 0.00000 0.00005 -0.00006 -0.00001 2.05532 R6 2.07647 0.00005 0.00011 -0.00029 -0.00018 2.07629 R7 1.92504 0.00007 0.00012 -0.00011 0.00002 1.92506 R8 1.92654 0.00011 0.00009 0.00006 0.00015 1.92669 R9 1.86531 -0.00065 -0.00101 0.00151 0.00050 1.86581 R10 1.83640 0.00014 0.00011 -0.00005 0.00006 1.83646 R11 2.63771 0.00000 -0.00009 0.00028 0.00019 2.63790 R12 2.63741 0.00001 0.00007 -0.00021 -0.00014 2.63727 R13 2.63584 -0.00003 0.00007 -0.00031 -0.00024 2.63561 R14 2.63520 0.00002 -0.00010 0.00036 0.00026 2.63546 R15 2.64970 -0.00001 -0.00008 0.00023 0.00015 2.64984 R16 2.64718 -0.00000 0.00007 -0.00015 -0.00007 2.64710 R17 2.86118 0.00003 -0.00000 -0.00009 -0.00010 2.86108 R18 2.80624 0.00000 -0.00039 0.00124 0.00085 2.80709 R19 3.51434 0.00011 -0.00027 0.00177 0.00150 3.51584 R20 2.81073 -0.00017 -0.00008 -0.00013 -0.00021 2.81052 R21 3.05375 -0.00003 -0.00028 0.00035 0.00008 3.05383 R22 3.06156 0.00023 0.00030 0.00011 0.00040 3.06196 A1 2.09797 0.00000 0.00000 -0.00008 -0.00008 2.09789 A2 2.09795 -0.00000 0.00006 -0.00005 0.00001 2.09795 A3 2.08727 0.00000 -0.00006 0.00013 0.00007 2.08734 A4 2.09616 -0.00001 -0.00005 -0.00000 -0.00005 2.09611 A5 2.08694 0.00000 -0.00000 0.00005 0.00004 2.08698 A6 2.10007 0.00001 0.00006 -0.00005 0.00001 2.10008 A7 2.09789 0.00001 0.00003 0.00005 0.00008 2.09797 A8 2.08966 0.00002 -0.00000 0.00004 0.00004 2.08969 A9 2.09562 -0.00003 -0.00002 -0.00009 -0.00012 2.09550 A10 2.08967 0.00004 -0.00004 0.00012 0.00008 2.08975 A11 2.09089 -0.00005 0.00002 -0.00012 -0.00011 2.09079 A12 2.10259 0.00001 0.00003 -0.00002 0.00001 2.10260 A13 2.08950 -0.00000 -0.00006 0.00003 -0.00003 2.08947 A14 2.08572 -0.00002 -0.00006 0.00004 -0.00001 2.08571 A15 2.10796 0.00003 0.00012 -0.00008 0.00004 2.10800 A16 2.07283 -0.00002 -0.00012 0.00011 -0.00001 2.07282 A17 2.12383 0.00000 0.00041 -0.00063 -0.00022 2.12360 A18 2.08652 0.00002 -0.00029 0.00053 0.00024 2.08676 A19 1.89713 0.00002 -0.00006 0.00020 0.00015 1.89728 A20 1.96676 -0.00001 0.00046 -0.00101 -0.00055 1.96621 A21 1.85024 -0.00000 0.00011 0.00035 0.00045 1.85069 A22 1.94569 -0.00003 0.00042 -0.00126 -0.00084 1.94485 A23 2.00402 -0.00003 -0.00048 0.00137 0.00090 2.00492 A24 1.79831 0.00006 -0.00047 0.00041 -0.00006 1.79825 A25 1.87488 -0.00008 -0.00036 0.00063 0.00026 1.87514 A26 1.91472 0.00006 0.00013 0.00031 0.00043 1.91516 A27 1.91400 0.00002 -0.00013 0.00077 0.00063 1.91463 A28 1.83260 0.00035 0.00120 -0.00236 -0.00116 1.83144 A29 1.89742 -0.00004 -0.00018 0.00050 0.00032 1.89773 A30 1.97493 0.00007 -0.00072 0.00123 0.00051 1.97544 A31 1.75980 -0.00018 -0.00012 -0.00197 -0.00209 1.75771 A32 1.86982 0.00014 0.00117 -0.00060 0.00056 1.87038 A33 2.05771 0.00000 0.00047 -0.00020 0.00028 2.05799 A34 1.98641 -0.00013 -0.00007 -0.00048 -0.00055 1.98586 A35 1.78976 0.00011 -0.00063 0.00188 0.00125 1.79101 D1 -0.00544 0.00000 0.00016 -0.00034 -0.00018 -0.00563 D2 -3.14132 0.00001 0.00022 -0.00005 0.00017 -3.14115 D3 3.13657 0.00000 0.00026 -0.00058 -0.00032 3.13625 D4 0.00069 0.00001 0.00032 -0.00029 0.00003 0.00073 D5 -0.00231 -0.00000 -0.00016 0.00002 -0.00014 -0.00245 D6 -3.13661 -0.00002 -0.00022 0.00003 -0.00019 -3.13680 D7 3.13886 -0.00000 -0.00026 0.00026 -0.00000 3.13886 D8 0.00456 -0.00001 -0.00032 0.00027 -0.00005 0.00451 D9 -0.00981 0.00000 0.00097 -0.00192 -0.00095 -0.01076 D10 3.14108 0.00001 0.00002 0.00037 0.00039 3.14148 D11 3.12610 -0.00000 0.00091 -0.00221 -0.00130 3.12480 D12 -0.00619 0.00001 -0.00004 0.00008 0.00004 -0.00615 D13 -0.00064 -0.00001 -0.00007 -0.00028 -0.00036 -0.00100 D14 -3.13873 -0.00000 -0.00002 -0.00003 -0.00005 -3.13878 D15 3.13370 0.00000 -0.00002 -0.00029 -0.00031 3.13339 D16 -0.00439 0.00001 0.00004 -0.00004 -0.00001 -0.00440 D17 -3.12597 -0.00000 -0.00119 0.00244 0.00125 -3.12472 D18 0.01396 0.00001 -0.00213 0.00470 0.00257 0.01653 D19 0.00632 -0.00001 -0.00025 0.00015 -0.00010 0.00622 D20 -3.13694 0.00000 -0.00119 0.00241 0.00123 -3.13571 D21 -3.13914 0.00001 0.00030 0.00008 0.00038 -3.13876 D22 0.00408 -0.00001 0.00122 -0.00213 -0.00091 0.00316 D23 -0.00104 0.00000 0.00025 -0.00017 0.00008 -0.00096 D24 -3.14101 -0.00001 0.00117 -0.00238 -0.00121 3.14096 D25 2.89142 0.00005 -0.00981 0.02880 0.01898 2.91041 D26 0.71321 0.00007 -0.01065 0.03080 0.02015 0.73336 D27 -1.32331 0.00004 -0.01002 0.03026 0.02024 -1.30308 D28 -0.25184 0.00006 -0.01076 0.03108 0.02032 -0.23152 D29 -2.43006 0.00008 -0.01160 0.03308 0.02149 -2.40857 D30 1.81661 0.00005 -0.01097 0.03254 0.02157 1.83818 D31 -1.37093 0.00004 0.00381 -0.01014 -0.00633 -1.37726 D32 0.68432 -0.00000 0.00337 -0.00875 -0.00538 0.67894 D33 0.76780 0.00004 0.00439 -0.01156 -0.00717 0.76063 D34 2.82305 -0.00001 0.00394 -0.01016 -0.00622 2.81683 D35 2.92596 0.00002 0.00375 -0.01033 -0.00658 2.91938 D36 -1.30197 -0.00002 0.00330 -0.00894 -0.00563 -1.30761 D37 -0.64113 -0.00005 -0.00361 0.01097 0.00736 -0.63377 D38 -2.85535 0.00003 -0.00371 0.01186 0.00816 -2.84719 D39 1.56241 -0.00006 -0.00332 0.01075 0.00743 1.56983 D40 -2.73573 -0.00005 -0.00333 0.00965 0.00632 -2.72941 D41 1.33323 0.00003 -0.00342 0.01054 0.00712 1.34035 D42 -0.53220 -0.00007 -0.00304 0.00943 0.00639 -0.52581 D43 1.42840 -0.00003 -0.00327 0.01017 0.00691 1.43530 D44 -0.78582 0.00005 -0.00336 0.01106 0.00770 -0.77812 D45 -2.65125 -0.00005 -0.00297 0.00995 0.00697 -2.64428 D46 0.57630 -0.00013 -0.00048 -0.01007 -0.01055 0.56576 D47 -1.58199 -0.00009 0.00025 -0.01001 -0.00976 -1.59175 D48 2.50449 -0.00001 0.00054 -0.01078 -0.01024 2.49426 D49 -2.29371 -0.00006 0.00560 -0.00601 -0.00042 -2.29413 D50 -0.09702 0.00005 0.00551 -0.00522 0.00029 -0.09673 D51 2.14527 0.00005 0.00560 -0.00438 0.00122 2.14649 Item Value Threshold Converged? Maximum Force 0.000650 0.002500 YES RMS Force 0.000090 0.001667 YES Maximum Displacement 0.061704 0.010000 NO RMS Displacement 0.016728 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487438 0.000000 3 H 2.488920 4.301407 0.000000 4 H 4.297487 2.469141 4.960850 0.000000 5 H 4.298710 4.957927 2.472700 4.298673 0.000000 6 H 5.842917 5.519145 4.632208 3.793675 2.311963 7 H 5.821618 4.714694 5.541083 2.768528 4.002270 8 H 7.073684 5.967946 6.491113 3.697256 4.481694 9 H 6.537879 4.889691 6.592830 2.464807 5.060467 10 H 6.676196 6.243325 5.835094 4.804674 4.274740 11 C 1.086583 2.156575 2.157415 3.400892 3.400751 12 C 2.157587 1.086666 3.400137 2.150139 3.871274 13 C 2.157331 3.399364 1.086673 3.874190 2.152158 14 C 3.405484 2.149909 3.876047 1.084892 3.398866 15 C 3.402911 3.870309 2.151506 3.397968 1.087628 16 C 3.897174 3.408659 3.410936 2.157549 2.155386 17 C 5.410981 4.695396 4.670358 2.758246 2.708810 18 N 6.123076 4.948778 5.745458 2.704385 3.968230 19 O 7.784051 6.960865 6.866820 4.822022 4.688245 20 O 6.564509 5.052919 6.543530 2.820813 5.026298 21 O 5.891082 5.307997 5.255242 3.841135 3.779891 22 P 6.427646 5.498419 5.804742 3.437002 3.912021 6 7 8 9 10 6 H 0.000000 7 H 2.578301 0.000000 8 H 2.346850 1.643083 0.000000 9 H 3.462631 2.867626 2.520300 0.000000 10 H 3.729118 5.489122 4.956021 3.998740 0.000000 11 C 4.779097 4.821072 6.012095 5.539221 5.778020 12 C 4.557380 4.084645 5.295423 4.484930 5.501252 13 C 3.965951 4.632446 5.631754 5.575415 5.241718 14 C 3.420364 2.904967 3.953965 3.169495 4.618691 15 C 2.576836 3.629747 4.390742 4.583438 4.309604 16 C 2.136924 2.573784 3.338760 3.230529 3.930830 17 C 1.098725 2.065431 2.065703 2.493795 3.511486 18 N 2.161270 1.018695 1.019559 2.058746 4.663412 19 O 2.866644 4.311165 3.123603 3.045953 2.572475 20 O 3.594233 3.626537 3.177507 0.987343 3.183913 21 O 3.238841 4.720988 4.392757 3.280970 0.971812 22 P 2.407928 3.557119 2.891035 2.099693 2.140381 11 12 13 14 15 11 C 0.000000 12 C 1.395916 0.000000 13 C 1.395585 2.412575 0.000000 14 C 2.420704 1.394703 2.789395 0.000000 15 C 2.417162 2.783662 1.394624 2.412229 0.000000 16 C 2.810594 2.427939 2.430351 1.402236 1.400787 17 C 4.324418 3.826077 3.809671 2.547159 2.519360 18 N 5.069725 4.289179 4.815703 2.947117 3.667635 19 O 6.730069 6.203810 6.144401 4.927223 4.852954 20 O 5.581619 4.615906 5.567365 3.375748 4.592205 21 O 4.960037 4.577222 4.540969 3.661615 3.618923 22 P 5.385290 4.773691 4.972346 3.522180 3.787699 16 17 18 19 20 16 C 0.000000 17 C 1.514019 0.000000 18 N 2.478371 1.485448 0.000000 19 O 4.086688 2.802174 3.341088 0.000000 20 O 3.352366 2.681489 2.751569 2.659660 0.000000 21 O 3.075501 2.804693 3.946865 2.604017 2.526043 22 P 2.850146 1.860504 2.629529 1.487264 1.616016 21 22 21 O 0.000000 22 P 1.620321 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.549155 -0.351304 -0.762021 2 1 0 -3.112212 1.394057 -1.799450 3 1 0 -3.630854 -1.778340 1.058698 4 1 0 -0.785184 1.704587 -1.034485 5 1 0 -1.307188 -1.450527 1.838031 6 1 0 0.647695 -0.218018 1.905313 7 1 0 0.118331 2.275668 1.519389 8 1 0 1.700332 1.869219 1.697695 9 1 0 1.669459 1.666116 -0.814219 10 1 0 1.825425 -2.327750 -0.935164 11 6 0 -3.526761 -0.212171 -0.421410 12 6 0 -2.720872 0.769117 -1.001236 13 6 0 -3.011411 -1.013172 0.598624 14 6 0 -1.408028 0.949615 -0.566432 15 6 0 -1.700610 -0.828243 1.037459 16 6 0 -0.883920 0.153789 0.462276 17 6 0 0.534692 0.331362 0.960533 18 7 0 0.889256 1.768211 1.088225 19 8 0 3.121948 -0.652545 0.524406 20 8 0 1.884828 0.834523 -1.300958 21 8 0 1.208647 -1.578094 -0.980102 22 15 0 1.851776 -0.326268 -0.177135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6526470 0.5264209 0.5054862 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.2744789799 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599386698 A.U. after 11 cycles Convg = 0.3363D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000470097 RMS 0.000069132 Step number 36 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 5.96D-02 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00000 0.00175 0.00325 0.00616 0.01349 Eigenvalues --- 0.01597 0.01866 0.01938 0.01970 0.01994 Eigenvalues --- 0.02014 0.02024 0.02047 0.02059 0.04521 Eigenvalues --- 0.05612 0.05975 0.06967 0.08249 0.11429 Eigenvalues --- 0.11805 0.13642 0.15814 0.15952 0.15989 Eigenvalues --- 0.16002 0.16014 0.16029 0.16188 0.16325 Eigenvalues --- 0.16851 0.18244 0.20002 0.21759 0.22015 Eigenvalues --- 0.22052 0.23613 0.26326 0.28403 0.33135 Eigenvalues --- 0.34586 0.39435 0.40088 0.40320 0.43109 Eigenvalues --- 0.43599 0.43817 0.43899 0.43937 0.43952 Eigenvalues --- 0.43975 0.44010 0.44375 0.44472 0.44496 Eigenvalues --- 0.48453 0.74491 0.79071 0.95393 0.99704 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.73487 -0.35643 -0.37844 Cosine: 0.964 > 0.500 Length: 1.406 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04528699 RMS(Int)= 0.00048714 Iteration 2 RMS(Cart)= 0.00080067 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05334 0.00001 -0.00000 -0.00002 -0.00003 2.05332 R2 2.05350 0.00000 -0.00003 -0.00007 -0.00010 2.05340 R3 2.05352 0.00000 -0.00001 -0.00005 -0.00007 2.05345 R4 2.05015 -0.00000 -0.00011 -0.00018 -0.00029 2.04986 R5 2.05532 0.00001 -0.00004 -0.00007 -0.00011 2.05521 R6 2.07629 0.00004 -0.00021 -0.00027 -0.00048 2.07581 R7 1.92506 0.00003 -0.00008 -0.00009 -0.00017 1.92489 R8 1.92669 0.00005 0.00005 0.00002 0.00007 1.92675 R9 1.86581 -0.00047 0.00110 0.00157 0.00267 1.86848 R10 1.83646 0.00010 -0.00003 -0.00020 -0.00023 1.83623 R11 2.63790 -0.00001 0.00020 0.00023 0.00043 2.63833 R12 2.63727 -0.00000 -0.00015 -0.00028 -0.00044 2.63684 R13 2.63561 -0.00001 -0.00022 -0.00029 -0.00052 2.63509 R14 2.63546 -0.00001 0.00026 0.00043 0.00069 2.63615 R15 2.64984 0.00003 0.00017 0.00041 0.00058 2.65042 R16 2.64710 -0.00000 -0.00011 -0.00023 -0.00033 2.64677 R17 2.86108 0.00006 -0.00007 0.00015 0.00008 2.86116 R18 2.80709 -0.00005 0.00091 0.00168 0.00259 2.80968 R19 3.51584 0.00004 0.00130 0.00258 0.00388 3.51972 R20 2.81052 -0.00007 -0.00010 -0.00021 -0.00031 2.81021 R21 3.05383 -0.00010 0.00026 0.00009 0.00034 3.05417 R22 3.06196 0.00011 0.00008 0.00035 0.00043 3.06239 A1 2.09789 0.00000 -0.00006 -0.00007 -0.00013 2.09776 A2 2.09795 -0.00001 -0.00004 -0.00009 -0.00013 2.09782 A3 2.08734 0.00000 0.00010 0.00016 0.00026 2.08760 A4 2.09611 -0.00001 -0.00000 -0.00007 -0.00007 2.09604 A5 2.08698 0.00000 0.00003 0.00014 0.00018 2.08716 A6 2.10008 0.00001 -0.00004 -0.00008 -0.00011 2.09997 A7 2.09797 -0.00000 0.00004 -0.00003 0.00000 2.09797 A8 2.08969 0.00001 0.00003 0.00011 0.00014 2.08983 A9 2.09550 -0.00001 -0.00007 -0.00007 -0.00014 2.09536 A10 2.08975 0.00001 0.00009 0.00038 0.00046 2.09021 A11 2.09079 -0.00002 -0.00009 -0.00042 -0.00051 2.09027 A12 2.10260 0.00001 -0.00002 0.00002 0.00000 2.10260 A13 2.08947 -0.00001 0.00002 -0.00002 0.00000 2.08948 A14 2.08571 -0.00002 0.00003 0.00008 0.00011 2.08582 A15 2.10800 0.00003 -0.00006 -0.00006 -0.00011 2.10789 A16 2.07282 -0.00003 0.00008 0.00003 0.00011 2.07292 A17 2.12360 0.00006 -0.00046 -0.00075 -0.00121 2.12239 A18 2.08676 -0.00003 0.00039 0.00072 0.00110 2.08786 A19 1.89728 0.00002 0.00015 0.00036 0.00050 1.89778 A20 1.96621 -0.00000 -0.00074 -0.00083 -0.00156 1.96465 A21 1.85069 -0.00004 0.00026 -0.00139 -0.00113 1.84957 A22 1.94485 -0.00007 -0.00092 -0.00149 -0.00242 1.94242 A23 2.00492 -0.00003 0.00100 0.00128 0.00229 2.00721 A24 1.79825 0.00013 0.00029 0.00210 0.00240 1.80065 A25 1.87514 -0.00006 0.00046 0.00024 0.00069 1.87583 A26 1.91516 0.00000 0.00023 0.00018 0.00041 1.91557 A27 1.91463 0.00002 0.00056 0.00131 0.00187 1.91650 A28 1.83144 0.00029 -0.00172 0.00182 0.00010 1.83154 A29 1.89773 -0.00013 0.00037 -0.00141 -0.00105 1.89668 A30 1.97544 0.00008 0.00090 0.00180 0.00270 1.97814 A31 1.75771 0.00010 -0.00145 -0.00032 -0.00177 1.75593 A32 1.87038 -0.00003 -0.00043 -0.00097 -0.00140 1.86899 A33 2.05799 -0.00011 -0.00014 -0.00009 -0.00023 2.05776 A34 1.98586 -0.00006 -0.00036 -0.00162 -0.00197 1.98388 A35 1.79101 0.00003 0.00138 0.00120 0.00257 1.79358 D1 -0.00563 0.00001 -0.00025 -0.00027 -0.00052 -0.00614 D2 -3.14115 0.00001 -0.00003 0.00067 0.00064 -3.14052 D3 3.13625 0.00000 -0.00043 -0.00109 -0.00152 3.13474 D4 0.00073 0.00000 -0.00021 -0.00015 -0.00036 0.00036 D5 -0.00245 0.00000 0.00001 -0.00002 -0.00001 -0.00245 D6 -3.13680 -0.00002 0.00002 -0.00132 -0.00130 -3.13810 D7 3.13886 0.00000 0.00019 0.00081 0.00100 3.13986 D8 0.00451 -0.00001 0.00020 -0.00050 -0.00030 0.00421 D9 -0.01076 0.00001 -0.00140 -0.00159 -0.00299 -0.01375 D10 3.14148 0.00001 0.00027 0.00138 0.00166 -3.14005 D11 3.12480 0.00001 -0.00161 -0.00252 -0.00414 3.12066 D12 -0.00615 0.00001 0.00006 0.00045 0.00051 -0.00564 D13 -0.00100 -0.00001 -0.00021 -0.00050 -0.00070 -0.00170 D14 -3.13878 -0.00001 -0.00002 -0.00043 -0.00046 -3.13924 D15 3.13339 0.00001 -0.00022 0.00080 0.00059 3.13397 D16 -0.00440 0.00001 -0.00003 0.00087 0.00083 -0.00356 D17 -3.12472 -0.00001 0.00178 0.00288 0.00466 -3.12006 D18 0.01653 0.00001 0.00344 0.00528 0.00871 0.02525 D19 0.00622 -0.00001 0.00011 -0.00009 0.00002 0.00623 D20 -3.13571 0.00000 0.00176 0.00231 0.00407 -3.13164 D21 -3.13876 0.00000 0.00006 -0.00050 -0.00044 -3.13919 D22 0.00316 -0.00001 -0.00156 -0.00285 -0.00441 -0.00125 D23 -0.00096 0.00000 -0.00012 -0.00056 -0.00068 -0.00165 D24 3.14096 -0.00001 -0.00174 -0.00291 -0.00466 3.13630 D25 2.91041 0.00006 0.02107 0.03623 0.05730 2.96771 D26 0.73336 0.00009 0.02254 0.03805 0.06059 0.79395 D27 -1.30308 -0.00000 0.02215 0.03554 0.05769 -1.24539 D28 -0.23152 0.00007 0.02274 0.03865 0.06139 -0.17013 D29 -2.40857 0.00011 0.02421 0.04047 0.06467 -2.34389 D30 1.83818 0.00002 0.02382 0.03796 0.06177 1.89995 D31 -1.37726 0.00007 -0.00742 -0.00558 -0.01300 -1.39026 D32 0.67894 0.00001 -0.00640 -0.00441 -0.01080 0.66814 D33 0.76063 0.00004 -0.00845 -0.00683 -0.01528 0.74535 D34 2.81683 -0.00002 -0.00743 -0.00565 -0.01308 2.80375 D35 2.91938 0.00004 -0.00756 -0.00477 -0.01234 2.90704 D36 -1.30761 -0.00001 -0.00654 -0.00360 -0.01014 -1.31775 D37 -0.63377 -0.00001 0.00803 0.00471 0.01274 -0.62103 D38 -2.84719 0.00002 0.00868 0.00404 0.01272 -2.83447 D39 1.56983 -0.00005 0.00787 0.00314 0.01101 1.58084 D40 -2.72941 0.00001 0.00706 0.00446 0.01153 -2.71788 D41 1.34035 0.00004 0.00772 0.00379 0.01151 1.35186 D42 -0.52581 -0.00003 0.00690 0.00289 0.00979 -0.51601 D43 1.43530 0.00003 0.00745 0.00416 0.01160 1.44690 D44 -0.77812 0.00006 0.00810 0.00348 0.01158 -0.76654 D45 -2.64428 -0.00001 0.00728 0.00258 0.00987 -2.63441 D46 0.56576 0.00003 -0.00740 -0.00336 -0.01076 0.55500 D47 -1.59175 -0.00008 -0.00735 -0.00535 -0.01270 -1.60445 D48 2.49426 0.00004 -0.00792 -0.00414 -0.01206 2.48219 D49 -2.29413 0.00005 -0.00437 0.00642 0.00205 -2.29208 D50 -0.09673 0.00009 -0.00379 0.00688 0.00309 -0.09364 D51 2.14649 -0.00007 -0.00317 0.00662 0.00345 2.14994 Item Value Threshold Converged? Maximum Force 0.000470 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.171799 0.010000 NO RMS Displacement 0.045294 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487445 0.000000 3 H 2.488544 4.301331 0.000000 4 H 4.297442 2.469378 4.960764 0.000000 5 H 4.298679 4.958027 2.473157 4.298377 0.000000 6 H 5.843559 5.523661 4.628539 3.799104 2.303041 7 H 5.803135 4.744910 5.487528 2.841642 3.942234 8 H 7.065618 5.987625 6.461259 3.738593 4.445398 9 H 6.546597 4.883781 6.610053 2.440284 5.076003 10 H 6.680361 6.169003 5.918454 4.699815 4.380910 11 C 1.086569 2.156692 2.157180 3.400846 3.400699 12 C 2.157701 1.086612 3.400269 2.150047 3.871429 13 C 2.157032 3.399374 1.086639 3.874142 2.152442 14 C 3.405284 2.149726 3.876165 1.084738 3.399056 15 C 3.402945 3.870466 2.151893 3.397724 1.087568 16 C 3.897019 3.408752 3.411025 2.157382 2.155246 17 C 5.410874 4.694680 4.671402 2.756653 2.710069 18 N 6.117005 4.968160 5.720310 2.748672 3.936951 19 O 7.788790 6.934125 6.902231 4.778299 4.735385 20 O 6.583622 5.030046 6.590258 2.756766 5.074234 21 O 5.898514 5.238800 5.335107 3.734897 3.881724 22 P 6.436161 5.466718 5.848717 3.376219 3.968981 6 7 8 9 10 6 H 0.000000 7 H 2.583232 0.000000 8 H 2.345494 1.643458 0.000000 9 H 3.454495 2.854767 2.514831 0.000000 10 H 3.732095 5.488176 4.968723 4.000856 0.000000 11 C 4.779636 4.803758 6.004926 5.547148 5.781298 12 C 4.560584 4.098356 5.305598 4.483743 5.454783 13 C 3.963700 4.591597 5.610558 5.589058 5.294525 14 C 3.424411 2.935541 3.972609 3.162571 4.560137 15 C 2.572487 3.586549 4.367585 4.595616 4.369361 16 C 2.137142 2.567132 3.337410 3.232951 3.927816 17 C 1.098471 2.066864 2.068233 2.488568 3.510869 18 N 2.161197 1.018608 1.019595 2.049301 4.665850 19 O 2.866799 4.326464 3.148939 3.051845 2.568999 20 O 3.591691 3.619491 3.177852 0.988757 3.187248 21 O 3.243782 4.717656 4.402551 3.281234 0.971689 22 P 2.408680 3.560490 2.903563 2.100875 2.139770 11 12 13 14 15 11 C 0.000000 12 C 1.396142 0.000000 13 C 1.395354 2.412753 0.000000 14 C 2.420584 1.394428 2.789546 0.000000 15 C 2.417185 2.783875 1.394990 2.412416 0.000000 16 C 2.810451 2.427968 2.430439 1.402542 1.400611 17 C 4.324325 3.825517 3.810418 2.546599 2.520051 18 N 5.064212 4.299878 4.797475 2.967192 3.646865 19 O 6.734602 6.188596 6.168250 4.906262 4.880359 20 O 5.599579 4.608211 5.603606 3.355350 4.627986 21 O 4.966722 4.534294 4.594805 3.603398 3.680848 22 P 5.393390 4.755934 5.003799 3.493760 3.823947 16 17 18 19 20 16 C 0.000000 17 C 1.514060 0.000000 18 N 2.477486 1.486821 0.000000 19 O 4.089186 2.806281 3.355338 0.000000 20 O 3.361519 2.681321 2.747790 2.659500 0.000000 21 O 3.075235 2.805140 3.947706 2.602403 2.528960 22 P 2.854030 1.862555 2.634693 1.487101 1.616198 21 22 21 O 0.000000 22 P 1.620547 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.551431 -0.340694 -0.774400 2 1 0 -3.066832 1.314599 -1.889457 3 1 0 -3.681180 -1.688885 1.127678 4 1 0 -0.739043 1.612160 -1.120900 5 1 0 -1.356860 -1.371595 1.910857 6 1 0 0.640364 -0.224835 1.904968 7 1 0 0.098746 2.270448 1.513430 8 1 0 1.679349 1.869700 1.718489 9 1 0 1.677749 1.673019 -0.788639 10 1 0 1.826057 -2.322014 -0.945384 11 6 0 -3.529333 -0.205666 -0.431306 12 6 0 -2.696661 0.725562 -1.054751 13 6 0 -3.040987 -0.962526 0.634384 14 6 0 -1.384134 0.900093 -0.617438 15 6 0 -1.729588 -0.783804 1.075165 16 6 0 -0.886568 0.148351 0.457009 17 6 0 0.530037 0.326027 0.961031 18 7 0 0.878527 1.765102 1.096142 19 8 0 3.119451 -0.668423 0.535335 20 8 0 1.904370 0.846474 -1.281697 21 8 0 1.213721 -1.568926 -0.991030 22 15 0 1.856431 -0.327256 -0.171671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6556953 0.5225112 0.5066854 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.9599563140 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599397994 A.U. after 12 cycles Convg = 0.8675D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001197100 RMS 0.000166824 Step number 37 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.68D-01 RLast= 1.58D-01 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00000 0.00189 0.00360 0.00548 0.01262 Eigenvalues --- 0.01574 0.01895 0.01946 0.01978 0.01998 Eigenvalues --- 0.02015 0.02028 0.02047 0.02122 0.04529 Eigenvalues --- 0.05650 0.06221 0.07203 0.09162 0.11276 Eigenvalues --- 0.12300 0.14188 0.15140 0.15948 0.15995 Eigenvalues --- 0.15998 0.16007 0.16062 0.16132 0.16341 Eigenvalues --- 0.16539 0.17899 0.19164 0.21817 0.22013 Eigenvalues --- 0.22078 0.23582 0.27946 0.28572 0.33152 Eigenvalues --- 0.34599 0.40037 0.40267 0.40974 0.43150 Eigenvalues --- 0.43611 0.43877 0.43919 0.43936 0.43952 Eigenvalues --- 0.43980 0.44013 0.44434 0.44489 0.44618 Eigenvalues --- 0.48853 0.74641 0.89363 0.98390 1.00651 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.429 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.47748 0.40165 0.12087 Cosine: 0.692 > 0.500 Length: 0.721 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00377856 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05332 0.00002 0.00001 0.00003 0.00004 2.05336 R2 2.05340 0.00003 0.00006 0.00001 0.00007 2.05346 R3 2.05345 0.00002 0.00004 0.00002 0.00006 2.05351 R4 2.04986 0.00005 0.00016 -0.00006 0.00010 2.04996 R5 2.05521 0.00005 0.00006 0.00005 0.00011 2.05532 R6 2.07581 0.00012 0.00027 -0.00023 0.00004 2.07585 R7 1.92489 0.00001 0.00008 -0.00007 0.00001 1.92490 R8 1.92675 0.00002 -0.00005 0.00004 -0.00001 1.92674 R9 1.86848 -0.00120 -0.00146 0.00076 -0.00069 1.86779 R10 1.83623 0.00023 0.00011 0.00004 0.00016 1.83638 R11 2.63833 -0.00000 -0.00025 0.00026 0.00002 2.63834 R12 2.63684 -0.00003 0.00025 -0.00028 -0.00003 2.63681 R13 2.63509 -0.00000 0.00030 -0.00030 0.00000 2.63509 R14 2.63615 -0.00007 -0.00039 0.00028 -0.00011 2.63604 R15 2.65042 0.00008 -0.00032 0.00036 0.00004 2.65046 R16 2.64677 0.00002 0.00018 -0.00014 0.00004 2.64681 R17 2.86116 0.00006 -0.00003 -0.00010 -0.00013 2.86103 R18 2.80968 -0.00049 -0.00146 0.00098 -0.00048 2.80921 R19 3.51972 -0.00066 -0.00221 0.00069 -0.00152 3.51820 R20 2.81021 0.00003 0.00019 -0.00001 0.00017 2.81039 R21 3.05417 -0.00026 -0.00019 -0.00017 -0.00036 3.05382 R22 3.06239 0.00007 -0.00027 -0.00012 -0.00039 3.06200 A1 2.09776 0.00001 0.00008 -0.00008 -0.00001 2.09775 A2 2.09782 0.00001 0.00007 0.00001 0.00008 2.09791 A3 2.08760 -0.00002 -0.00014 0.00007 -0.00008 2.08753 A4 2.09604 -0.00002 0.00004 -0.00009 -0.00005 2.09599 A5 2.08716 -0.00002 -0.00010 0.00002 -0.00008 2.08708 A6 2.09997 0.00005 0.00006 0.00008 0.00013 2.10010 A7 2.09797 0.00002 -0.00001 0.00011 0.00010 2.09807 A8 2.08983 0.00000 -0.00008 0.00003 -0.00005 2.08979 A9 2.09536 -0.00002 0.00009 -0.00014 -0.00006 2.09531 A10 2.09021 -0.00009 -0.00025 -0.00016 -0.00041 2.08980 A11 2.09027 0.00011 0.00028 0.00020 0.00049 2.09076 A12 2.10260 -0.00002 -0.00000 -0.00006 -0.00006 2.10254 A13 2.08948 -0.00005 0.00000 -0.00011 -0.00011 2.08936 A14 2.08582 -0.00004 -0.00006 -0.00002 -0.00008 2.08574 A15 2.10789 0.00009 0.00005 0.00014 0.00019 2.10808 A16 2.07292 -0.00008 -0.00005 -0.00008 -0.00013 2.07280 A17 2.12239 0.00037 0.00066 0.00012 0.00078 2.12317 A18 2.08786 -0.00029 -0.00060 -0.00005 -0.00065 2.08721 A19 1.89778 -0.00013 -0.00028 -0.00018 -0.00046 1.89731 A20 1.96465 0.00013 0.00088 -0.00064 0.00024 1.96489 A21 1.84957 0.00006 0.00053 0.00030 0.00083 1.85040 A22 1.94242 0.00003 0.00137 -0.00094 0.00043 1.94285 A23 2.00721 0.00016 -0.00131 0.00145 0.00014 2.00735 A24 1.80065 -0.00023 -0.00125 0.00009 -0.00116 1.79949 A25 1.87583 0.00000 -0.00039 -0.00003 -0.00042 1.87541 A26 1.91557 -0.00008 -0.00027 -0.00013 -0.00040 1.91517 A27 1.91650 -0.00012 -0.00105 0.00029 -0.00076 1.91573 A28 1.83154 -0.00016 0.00009 -0.00216 -0.00207 1.82947 A29 1.89668 -0.00009 0.00051 0.00033 0.00084 1.89752 A30 1.97814 -0.00009 -0.00147 0.00023 -0.00124 1.97690 A31 1.75593 0.00016 0.00118 -0.00118 -0.00000 1.75593 A32 1.86899 0.00013 0.00066 0.00058 0.00124 1.87022 A33 2.05776 -0.00012 0.00009 -0.00003 0.00006 2.05782 A34 1.98388 0.00009 0.00110 0.00012 0.00121 1.98510 A35 1.79358 -0.00015 -0.00149 0.00022 -0.00127 1.79231 D1 -0.00614 0.00002 0.00029 -0.00008 0.00021 -0.00593 D2 -3.14052 -0.00001 -0.00035 0.00012 -0.00023 -3.14075 D3 3.13474 0.00003 0.00083 -0.00022 0.00061 3.13535 D4 0.00036 0.00001 0.00019 -0.00002 0.00017 0.00053 D5 -0.00245 0.00001 0.00002 -0.00014 -0.00012 -0.00257 D6 -3.13810 0.00000 0.00070 -0.00022 0.00048 -3.13762 D7 3.13986 -0.00001 -0.00052 0.00001 -0.00051 3.13934 D8 0.00421 -0.00001 0.00016 -0.00008 0.00008 0.00429 D9 -0.01375 0.00004 0.00168 -0.00082 0.00086 -0.01289 D10 -3.14005 -0.00001 -0.00091 0.00052 -0.00040 -3.14045 D11 3.12066 0.00006 0.00232 -0.00102 0.00130 3.12196 D12 -0.00564 0.00001 -0.00027 0.00032 0.00005 -0.00559 D13 -0.00170 -0.00000 0.00041 -0.00033 0.00009 -0.00162 D14 -3.13924 -0.00001 0.00024 -0.00020 0.00004 -3.13919 D15 3.13397 0.00000 -0.00027 -0.00024 -0.00051 3.13346 D16 -0.00356 -0.00001 -0.00043 -0.00012 -0.00055 -0.00411 D17 -3.12006 -0.00008 -0.00259 0.00083 -0.00175 -3.12182 D18 0.02525 -0.00003 -0.00486 0.00312 -0.00175 0.02350 D19 0.00623 -0.00003 0.00000 -0.00051 -0.00051 0.00573 D20 -3.13164 0.00001 -0.00227 0.00177 -0.00050 -3.13214 D21 -3.13919 0.00002 0.00018 0.00053 0.00071 -3.13848 D22 -0.00125 -0.00002 0.00241 -0.00171 0.00071 -0.00053 D23 -0.00165 0.00003 0.00035 0.00041 0.00076 -0.00089 D24 3.13630 -0.00001 0.00258 -0.00183 0.00075 3.13705 D25 2.96771 0.00002 -0.03224 0.02770 -0.00453 2.96317 D26 0.79395 -0.00008 -0.03409 0.02929 -0.00480 0.78915 D27 -1.24539 0.00009 -0.03259 0.02888 -0.00371 -1.24910 D28 -0.17013 0.00006 -0.03453 0.03000 -0.00453 -0.17466 D29 -2.34389 -0.00004 -0.03639 0.03159 -0.00480 -2.34869 D30 1.89995 0.00013 -0.03489 0.03118 -0.00370 1.89625 D31 -1.39026 0.00010 0.00756 -0.00765 -0.00009 -1.39035 D32 0.66814 -0.00002 0.00630 -0.00760 -0.00130 0.66684 D33 0.74535 0.00004 0.00885 -0.00905 -0.00020 0.74514 D34 2.80375 -0.00008 0.00759 -0.00900 -0.00141 2.80233 D35 2.90704 0.00010 0.00724 -0.00777 -0.00052 2.90652 D36 -1.31775 -0.00002 0.00598 -0.00771 -0.00173 -1.31948 D37 -0.62103 -0.00005 -0.00755 0.01120 0.00365 -0.61738 D38 -2.83447 0.00004 -0.00763 0.01190 0.00427 -2.83020 D39 1.58084 0.00010 -0.00665 0.01194 0.00529 1.58613 D40 -2.71788 -0.00001 -0.00679 0.01034 0.00355 -2.71433 D41 1.35186 0.00007 -0.00687 0.01105 0.00418 1.35604 D42 -0.51601 0.00014 -0.00589 0.01109 0.00520 -0.51082 D43 1.44690 0.00002 -0.00690 0.01064 0.00375 1.45065 D44 -0.76654 0.00011 -0.00698 0.01135 0.00437 -0.76217 D45 -2.63441 0.00017 -0.00600 0.01139 0.00539 -2.62902 D46 0.55500 -0.00004 0.00689 -0.00767 -0.00077 0.55423 D47 -1.60445 0.00002 0.00782 -0.00704 0.00078 -1.60367 D48 2.48219 0.00011 0.00754 -0.00736 0.00018 2.48238 D49 -2.29208 0.00005 -0.00102 0.00085 -0.00016 -2.29224 D50 -0.09364 0.00009 -0.00165 0.00167 0.00002 -0.09362 D51 2.14994 -0.00011 -0.00195 0.00188 -0.00007 2.14986 Item Value Threshold Converged? Maximum Force 0.001197 0.002500 YES RMS Force 0.000167 0.001667 YES Maximum Displacement 0.015002 0.010000 NO RMS Displacement 0.003778 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487428 0.000000 3 H 2.488729 4.301397 0.000000 4 H 4.297319 2.468958 4.960937 0.000000 5 H 4.298656 4.957919 2.472988 4.298722 0.000000 6 H 5.842677 5.523161 4.627283 3.799718 2.301954 7 H 5.804401 4.742206 5.491242 2.835214 3.945934 8 H 7.066063 5.987140 6.461920 3.737275 4.445676 9 H 6.552371 4.892715 6.611588 2.449995 5.073886 10 H 6.675776 6.168072 5.912208 4.703217 4.376821 11 C 1.086592 2.156697 2.157253 3.400820 3.400619 12 C 2.157724 1.086647 3.400295 2.149843 3.871286 13 C 2.157087 3.399342 1.086670 3.874283 2.152367 14 C 3.405378 2.149706 3.876267 1.084793 3.399053 15 C 3.402902 3.870301 2.151834 3.397943 1.087627 16 C 3.897146 3.408745 3.411099 2.157746 2.155267 17 C 5.410921 4.695146 4.670849 2.758040 2.709215 18 N 6.118197 4.967722 5.722199 2.746500 3.938536 19 O 7.786417 6.936557 6.895463 4.784182 4.727374 20 O 6.588756 5.038281 6.591711 2.766517 5.072992 21 O 5.896194 5.238655 5.331843 3.737851 3.879701 22 P 6.435726 5.469525 5.845353 3.382013 3.964604 6 7 8 9 10 6 H 0.000000 7 H 2.582950 0.000000 8 H 2.344465 1.643201 0.000000 9 H 3.450590 2.848747 2.506757 0.000000 10 H 3.736273 5.487084 4.969154 3.998921 0.000000 11 C 4.778793 4.804888 6.005255 5.552254 5.777135 12 C 4.559976 4.096948 5.305334 4.490752 5.452842 13 C 3.962672 4.594411 5.611071 5.591342 5.289311 14 C 3.424186 2.932617 3.971865 3.168702 4.559984 15 C 2.571579 3.589167 4.367787 4.595783 4.365507 16 C 2.136757 2.566920 3.336897 3.234095 3.926526 17 C 1.098492 2.066370 2.067479 2.485769 3.511642 18 N 2.161159 1.018613 1.019587 2.042324 4.664772 19 O 2.864366 4.325244 3.148333 3.049795 2.571166 20 O 3.590815 3.614997 3.172491 0.988390 3.186251 21 O 3.247571 4.715300 4.401316 3.278649 0.971772 22 P 2.408653 3.558466 2.901915 2.098937 2.140227 11 12 13 14 15 11 C 0.000000 12 C 1.396151 0.000000 13 C 1.395338 2.412694 0.000000 14 C 2.420685 1.394429 2.789618 0.000000 15 C 2.417079 2.783674 1.394931 2.412362 0.000000 16 C 2.810555 2.427945 2.430535 1.402565 1.400632 17 C 4.324349 3.825804 3.810074 2.547111 2.519536 18 N 5.065296 4.299922 4.799064 2.966450 3.648182 19 O 6.732244 6.189180 6.163143 4.907885 4.874893 20 O 5.604240 4.614743 5.605824 3.361505 4.628699 21 O 4.964531 4.533405 4.591977 3.603598 3.678780 22 P 5.392879 4.757435 5.001373 3.496044 3.821082 16 17 18 19 20 16 C 0.000000 17 C 1.513992 0.000000 18 N 2.477583 1.486570 0.000000 19 O 4.087201 2.804524 3.354383 0.000000 20 O 3.363485 2.680534 2.742893 2.659458 0.000000 21 O 3.074563 2.805583 3.945291 2.603331 2.527367 22 P 2.853401 1.861752 2.632653 1.487192 1.616009 21 22 21 O 0.000000 22 P 1.620340 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.551891 -0.340929 -0.772698 2 1 0 -3.070757 1.320767 -1.882792 3 1 0 -3.677919 -1.694629 1.123994 4 1 0 -0.743270 1.619694 -1.115201 5 1 0 -1.353617 -1.376445 1.906329 6 1 0 0.639865 -0.225349 1.904834 7 1 0 0.101494 2.270128 1.511917 8 1 0 1.681035 1.866944 1.718320 9 1 0 1.683226 1.673226 -0.780940 10 1 0 1.821330 -2.319519 -0.954943 11 6 0 -3.529591 -0.205871 -0.430143 12 6 0 -2.698804 0.728869 -1.050861 13 6 0 -3.039184 -0.965795 0.632394 14 6 0 -1.386110 0.903782 -0.614200 15 6 0 -1.727771 -0.786506 1.072715 16 6 0 -0.886392 0.148751 0.456967 17 6 0 0.530380 0.325368 0.960690 18 7 0 0.880817 1.763788 1.094967 19 8 0 3.116317 -0.674108 0.537211 20 8 0 1.908785 0.849124 -1.277823 21 8 0 1.211634 -1.564046 -0.998214 22 15 0 1.855716 -0.327984 -0.171890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6559452 0.5227144 0.5066404 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 841.0432563139 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599401225 A.U. after 9 cycles Convg = 0.5348D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000696445 RMS 0.000089917 Step number 38 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.46D-01 RLast= 1.83D-02 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00001 0.00105 0.00276 0.00465 0.01126 Eigenvalues --- 0.01549 0.01900 0.01945 0.01980 0.01996 Eigenvalues --- 0.02014 0.02028 0.02043 0.02069 0.04270 Eigenvalues --- 0.05658 0.06344 0.07233 0.09259 0.11280 Eigenvalues --- 0.12373 0.14045 0.15462 0.15762 0.15994 Eigenvalues --- 0.15995 0.16006 0.16034 0.16077 0.16354 Eigenvalues --- 0.17232 0.17895 0.19283 0.21974 0.22011 Eigenvalues --- 0.23078 0.23813 0.26093 0.28081 0.32943 Eigenvalues --- 0.34590 0.38812 0.40058 0.40327 0.43083 Eigenvalues --- 0.43606 0.43894 0.43932 0.43952 0.43961 Eigenvalues --- 0.43995 0.44050 0.44350 0.44471 0.44630 Eigenvalues --- 0.49361 0.66615 0.74722 0.94548 0.99678 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.53120 -0.14036 -1.57016 -0.86595 1.04527 Cosine: 0.827 > 0.500 Length: 1.636 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.05036530 RMS(Int)= 0.00060061 Iteration 2 RMS(Cart)= 0.00099286 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05336 0.00001 0.00003 0.00004 0.00007 2.05343 R2 2.05346 0.00001 -0.00002 0.00005 0.00003 2.05349 R3 2.05351 0.00000 -0.00001 0.00003 0.00002 2.05353 R4 2.04996 0.00004 -0.00009 0.00022 0.00014 2.05010 R5 2.05532 0.00001 0.00011 0.00001 0.00012 2.05544 R6 2.07585 0.00007 -0.00034 0.00043 0.00008 2.07593 R7 1.92490 0.00004 0.00003 -0.00001 0.00002 1.92492 R8 1.92674 0.00007 0.00022 0.00021 0.00043 1.92717 R9 1.86779 -0.00070 0.00053 -0.00109 -0.00056 1.86723 R10 1.83638 0.00013 0.00012 0.00028 0.00041 1.83679 R11 2.63834 -0.00002 0.00041 0.00006 0.00047 2.63882 R12 2.63681 0.00001 -0.00049 -0.00008 -0.00057 2.63624 R13 2.63509 0.00001 -0.00054 -0.00002 -0.00056 2.63453 R14 2.63604 -0.00002 0.00054 0.00003 0.00056 2.63660 R15 2.65046 -0.00000 0.00068 0.00008 0.00076 2.65123 R16 2.64681 0.00002 -0.00024 0.00011 -0.00013 2.64668 R17 2.86103 0.00007 -0.00008 0.00082 0.00075 2.86178 R18 2.80921 -0.00018 0.00194 -0.00100 0.00094 2.81015 R19 3.51820 -0.00022 0.00226 -0.00183 0.00043 3.51863 R20 2.81039 -0.00006 -0.00029 0.00007 -0.00022 2.81016 R21 3.05382 -0.00007 -0.00064 0.00023 -0.00041 3.05341 R22 3.06200 0.00019 0.00052 -0.00030 0.00022 3.06222 A1 2.09775 0.00001 -0.00017 0.00013 -0.00004 2.09771 A2 2.09791 0.00000 0.00006 -0.00003 0.00003 2.09794 A3 2.08753 -0.00001 0.00011 -0.00011 0.00001 2.08753 A4 2.09599 -0.00001 -0.00027 -0.00001 -0.00028 2.09570 A5 2.08708 -0.00001 0.00011 -0.00025 -0.00014 2.08694 A6 2.10010 0.00002 0.00016 0.00027 0.00043 2.10053 A7 2.09807 0.00001 0.00021 0.00013 0.00033 2.09841 A8 2.08979 0.00001 0.00010 -0.00002 0.00008 2.08987 A9 2.09531 -0.00001 -0.00030 -0.00010 -0.00041 2.09490 A10 2.08980 -0.00001 -0.00008 -0.00039 -0.00047 2.08933 A11 2.09076 0.00001 0.00008 0.00056 0.00064 2.09140 A12 2.10254 -0.00001 -0.00003 -0.00015 -0.00018 2.10236 A13 2.08936 -0.00003 -0.00028 -0.00033 -0.00062 2.08875 A14 2.08574 -0.00001 -0.00008 0.00011 0.00003 2.08577 A15 2.10808 0.00004 0.00036 0.00022 0.00059 2.10866 A16 2.07280 -0.00003 -0.00029 -0.00013 -0.00042 2.07237 A17 2.12317 0.00010 0.00036 0.00087 0.00123 2.12440 A18 2.08721 -0.00007 -0.00009 -0.00076 -0.00087 2.08635 A19 1.89731 0.00001 -0.00015 -0.00073 -0.00089 1.89642 A20 1.96489 -0.00000 -0.00079 0.00006 -0.00073 1.96416 A21 1.85040 -0.00002 -0.00016 0.00042 0.00026 1.85066 A22 1.94285 -0.00006 -0.00172 -0.00116 -0.00288 1.93997 A23 2.00735 -0.00002 0.00229 0.00130 0.00360 2.01095 A24 1.79949 0.00009 0.00063 0.00027 0.00090 1.80039 A25 1.87541 -0.00004 -0.00046 -0.00078 -0.00124 1.87417 A26 1.91517 -0.00000 0.00013 -0.00066 -0.00052 1.91464 A27 1.91573 -0.00004 0.00105 -0.00137 -0.00032 1.91541 A28 1.82947 0.00027 -0.00043 -0.00047 -0.00090 1.82857 A29 1.89752 -0.00013 -0.00059 -0.00033 -0.00092 1.89660 A30 1.97690 -0.00001 0.00032 0.00076 0.00107 1.97797 A31 1.75593 0.00015 -0.00234 0.00177 -0.00057 1.75536 A32 1.87022 0.00006 0.00219 -0.00110 0.00109 1.87131 A33 2.05782 -0.00007 0.00067 -0.00228 -0.00161 2.05621 A34 1.98510 -0.00003 -0.00093 0.00029 -0.00064 1.98445 A35 1.79231 -0.00007 0.00015 0.00069 0.00084 1.79315 D1 -0.00593 0.00001 -0.00005 0.00157 0.00153 -0.00440 D2 -3.14075 0.00000 0.00093 -0.00035 0.00058 -3.14017 D3 3.13535 0.00001 -0.00059 0.00165 0.00107 3.13641 D4 0.00053 0.00000 0.00039 -0.00027 0.00012 0.00065 D5 -0.00257 0.00000 -0.00047 0.00078 0.00031 -0.00226 D6 -3.13762 -0.00001 -0.00147 -0.00031 -0.00178 -3.13939 D7 3.13934 0.00000 0.00007 0.00070 0.00077 3.14011 D8 0.00429 -0.00001 -0.00093 -0.00039 -0.00132 0.00297 D9 -0.01289 0.00002 -0.00074 0.00112 0.00039 -0.01251 D10 -3.14045 0.00000 0.00167 -0.00061 0.00106 -3.13939 D11 3.12196 0.00003 -0.00171 0.00303 0.00132 3.12328 D12 -0.00559 0.00001 0.00070 0.00129 0.00200 -0.00360 D13 -0.00162 -0.00000 -0.00093 0.00021 -0.00072 -0.00234 D14 -3.13919 -0.00001 -0.00060 -0.00107 -0.00167 -3.14087 D15 3.13346 0.00001 0.00006 0.00129 0.00135 3.13482 D16 -0.00411 0.00001 0.00039 0.00001 0.00041 -0.00371 D17 -3.12182 -0.00003 0.00119 -0.00337 -0.00219 -3.12401 D18 0.02350 -0.00001 0.00471 0.00194 0.00665 0.03016 D19 0.00573 -0.00002 -0.00123 -0.00164 -0.00287 0.00286 D20 -3.13214 0.00001 0.00229 0.00368 0.00597 -3.12617 D21 -3.13848 0.00000 0.00102 -0.00028 0.00073 -3.13775 D22 -0.00053 -0.00002 -0.00243 -0.00548 -0.00791 -0.00845 D23 -0.00089 0.00001 0.00069 0.00099 0.00168 0.00078 D24 3.13705 -0.00002 -0.00276 -0.00421 -0.00696 3.13009 D25 2.96317 0.00003 0.04968 0.01152 0.06120 3.02437 D26 0.78915 0.00006 0.05195 0.01275 0.06470 0.85384 D27 -1.24910 0.00001 0.05083 0.01236 0.06319 -1.18591 D28 -0.17466 0.00006 0.05323 0.01688 0.07011 -0.10456 D29 -2.34869 0.00009 0.05550 0.01811 0.07361 -2.27508 D30 1.89625 0.00003 0.05438 0.01772 0.07210 1.96835 D31 -1.39035 0.00007 -0.00944 0.00462 -0.00482 -1.39517 D32 0.66684 -0.00001 -0.00930 0.00246 -0.00684 0.66000 D33 0.74514 0.00004 -0.01148 0.00285 -0.00863 0.73651 D34 2.80233 -0.00004 -0.01134 0.00069 -0.01064 2.79169 D35 2.90652 0.00004 -0.00926 0.00395 -0.00531 2.90121 D36 -1.31948 -0.00004 -0.00912 0.00180 -0.00732 -1.32680 D37 -0.61738 -0.00001 0.01475 -0.00482 0.00992 -0.60746 D38 -2.83020 -0.00002 0.01534 -0.00366 0.01168 -2.81852 D39 1.58613 -0.00001 0.01542 -0.00476 0.01067 1.59680 D40 -2.71433 -0.00000 0.01367 -0.00498 0.00869 -2.70564 D41 1.35604 -0.00001 0.01426 -0.00382 0.01044 1.36648 D42 -0.51082 -0.00001 0.01435 -0.00492 0.00943 -0.50138 D43 1.45065 0.00002 0.01408 -0.00446 0.00962 1.46027 D44 -0.76217 0.00002 0.01467 -0.00329 0.01138 -0.75079 D45 -2.62902 0.00002 0.01476 -0.00439 0.01037 -2.61865 D46 0.55423 -0.00003 -0.01521 -0.00054 -0.01575 0.53848 D47 -1.60367 -0.00008 -0.01422 -0.00153 -0.01575 -1.61942 D48 2.48238 0.00006 -0.01357 -0.00096 -0.01453 2.46785 D49 -2.29224 0.00008 0.01389 -0.01317 0.00072 -2.29152 D50 -0.09362 0.00008 0.01533 -0.01283 0.00250 -0.09112 D51 2.14986 -0.00008 0.01570 -0.01502 0.00068 2.15054 Item Value Threshold Converged? Maximum Force 0.000696 0.002500 YES RMS Force 0.000090 0.001667 YES Maximum Displacement 0.183918 0.010000 NO RMS Displacement 0.050372 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487399 0.000000 3 H 2.488795 4.301404 0.000000 4 H 4.297160 2.468128 4.961499 0.000000 5 H 4.298364 4.957486 2.472817 4.299428 0.000000 6 H 5.841417 5.526732 4.620559 3.807170 2.290606 7 H 5.786513 4.782667 5.427461 2.922073 3.871362 8 H 7.057017 6.012099 6.423988 3.787644 4.398611 9 H 6.559744 4.890644 6.623060 2.434744 5.081840 10 H 6.692364 6.094604 6.015285 4.594141 4.499636 11 C 1.086628 2.156763 2.157193 3.400924 3.400190 12 C 2.157956 1.086661 3.400435 2.149347 3.870836 13 C 2.156865 3.399165 1.086679 3.874836 2.152309 14 C 3.405522 2.149367 3.876748 1.084864 3.399231 15 C 3.402793 3.869804 2.152160 3.398299 1.087690 16 C 3.897510 3.408766 3.411592 2.158561 2.155277 17 C 5.411600 4.696310 4.670846 2.760880 2.708418 18 N 6.111461 4.992324 5.690102 2.800448 3.897864 19 O 7.794597 6.910497 6.935499 4.740735 4.777840 20 O 6.613492 5.022877 6.640943 2.710776 5.120068 21 O 5.914383 5.170631 5.427574 3.627367 3.994214 22 P 6.448312 5.439692 5.893852 3.322459 4.024243 6 7 8 9 10 6 H 0.000000 7 H 2.584279 0.000000 8 H 2.342338 1.642641 0.000000 9 H 3.441875 2.836693 2.499517 0.000000 10 H 3.742166 5.486006 4.976358 3.996868 0.000000 11 C 4.777556 4.787978 5.997001 5.558502 5.791933 12 C 4.561994 4.117858 5.318556 4.490737 5.409990 13 C 3.958080 4.546753 5.584308 5.600438 5.358723 14 C 3.428199 2.972576 3.994928 3.163296 4.501169 15 C 2.565182 3.536863 4.337763 4.602050 4.439885 16 C 2.136477 2.560732 3.334401 3.232673 3.928121 17 C 1.098536 2.066457 2.067865 2.478280 3.512374 18 N 2.161126 1.018621 1.019813 2.031089 4.665501 19 O 2.863221 4.333141 3.162687 3.053917 2.569458 20 O 3.588760 3.608839 3.168017 0.988095 3.186892 21 O 3.254539 4.712422 4.406229 3.274477 0.971988 22 P 2.409096 3.558946 2.907656 2.097888 2.139843 11 12 13 14 15 11 C 0.000000 12 C 1.396402 0.000000 13 C 1.395037 2.412654 0.000000 14 C 2.420940 1.394132 2.790090 0.000000 15 C 2.416794 2.783160 1.395228 2.412350 0.000000 16 C 2.810882 2.427915 2.431139 1.402969 1.400564 17 C 4.324996 3.826660 3.810478 2.548678 2.519189 18 N 5.059019 4.313835 4.775938 2.991460 3.621106 19 O 6.739672 6.174718 6.190859 4.886241 4.905060 20 O 5.627210 4.612832 5.645103 3.345625 4.665311 21 O 4.981372 4.493959 4.659732 3.544997 3.752747 22 P 5.404623 4.741513 5.036984 3.467910 3.860203 16 17 18 19 20 16 C 0.000000 17 C 1.514387 0.000000 18 N 2.475879 1.487070 0.000000 19 O 4.088919 2.805604 3.362367 0.000000 20 O 3.373113 2.679932 2.736991 2.657886 0.000000 21 O 3.078184 2.806984 3.944502 2.602789 2.528138 22 P 2.857133 1.861980 2.634131 1.487074 1.615794 21 22 21 O 0.000000 22 P 1.620459 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.557079 -0.351861 -0.774945 2 1 0 -3.026958 1.173590 -2.007376 3 1 0 -3.731988 -1.558196 1.239522 4 1 0 -0.699753 1.482562 -1.245597 5 1 0 -1.406445 -1.230770 2.013774 6 1 0 0.628688 -0.184790 1.908722 7 1 0 0.080890 2.298646 1.449419 8 1 0 1.658358 1.907466 1.687833 9 1 0 1.687274 1.657544 -0.798990 10 1 0 1.833278 -2.335195 -0.907042 11 6 0 -3.534694 -0.211980 -0.434472 12 6 0 -2.675929 0.646032 -1.124599 13 6 0 -3.071963 -0.889120 0.694017 14 6 0 -1.363073 0.826688 -0.691731 15 6 0 -1.759324 -0.704799 1.129523 16 6 0 -0.889675 0.152797 0.444090 17 6 0 0.524671 0.342946 0.950882 18 7 0 0.867882 1.786114 1.055030 19 8 0 3.113772 -0.669041 0.571601 20 8 0 1.930729 0.828497 -1.278304 21 8 0 1.225157 -1.579612 -0.970640 22 15 0 1.861415 -0.331729 -0.155870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619634 0.5179215 0.5075866 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.7603843708 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599409818 A.U. after 13 cycles Convg = 0.3527D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000392656 RMS 0.000068699 Step number 39 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.57D-01 RLast= 1.72D-01 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00001 0.00169 0.00338 0.00474 0.01201 Eigenvalues --- 0.01548 0.01907 0.01944 0.01982 0.01993 Eigenvalues --- 0.02014 0.02027 0.02040 0.02062 0.04270 Eigenvalues --- 0.05742 0.06333 0.07201 0.09294 0.11384 Eigenvalues --- 0.12331 0.14104 0.15250 0.15860 0.15994 Eigenvalues --- 0.15997 0.16007 0.16056 0.16087 0.16343 Eigenvalues --- 0.17556 0.17937 0.19327 0.21936 0.22015 Eigenvalues --- 0.23133 0.23739 0.25773 0.27978 0.32823 Eigenvalues --- 0.34578 0.38370 0.40060 0.40332 0.43077 Eigenvalues --- 0.43642 0.43894 0.43930 0.43952 0.43958 Eigenvalues --- 0.43995 0.44085 0.44333 0.44471 0.44754 Eigenvalues --- 0.50402 0.64008 0.74687 0.94392 0.99670 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.63740 0.12545 0.10967 -0.36288 0.49036 Cosine: 0.651 > 0.500 Length: 1.502 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02944645 RMS(Int)= 0.00020802 Iteration 2 RMS(Cart)= 0.00034168 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05343 -0.00002 -0.00003 -0.00004 -0.00007 2.05336 R2 2.05349 -0.00000 0.00001 -0.00003 -0.00002 2.05347 R3 2.05353 -0.00000 0.00000 -0.00002 -0.00002 2.05350 R4 2.05010 0.00005 0.00000 0.00006 0.00006 2.05016 R5 2.05544 -0.00002 -0.00005 -0.00001 -0.00006 2.05538 R6 2.07593 -0.00002 0.00011 -0.00003 0.00008 2.07601 R7 1.92492 0.00002 0.00000 0.00009 0.00009 1.92501 R8 1.92717 0.00001 -0.00023 0.00009 -0.00015 1.92702 R9 1.86723 0.00002 -0.00022 -0.00030 -0.00052 1.86671 R10 1.83679 -0.00005 -0.00018 -0.00002 -0.00021 1.83658 R11 2.63882 -0.00002 -0.00032 0.00003 -0.00029 2.63852 R12 2.63624 0.00004 0.00034 0.00002 0.00035 2.63659 R13 2.63453 0.00007 0.00039 0.00003 0.00042 2.63495 R14 2.63660 -0.00003 -0.00039 -0.00000 -0.00039 2.63621 R15 2.65123 -0.00013 -0.00043 -0.00012 -0.00055 2.65068 R16 2.64668 0.00002 0.00012 -0.00000 0.00011 2.64679 R17 2.86178 0.00001 -0.00020 -0.00011 -0.00032 2.86146 R18 2.81015 0.00007 -0.00098 0.00028 -0.00070 2.80946 R19 3.51863 -0.00028 -0.00103 -0.00008 -0.00110 3.51753 R20 2.81016 0.00000 0.00018 -0.00009 0.00009 2.81025 R21 3.05341 0.00018 0.00015 -0.00005 0.00011 3.05351 R22 3.06222 0.00022 -0.00024 0.00034 0.00010 3.06233 A1 2.09771 0.00001 0.00007 0.00002 0.00009 2.09780 A2 2.09794 0.00002 -0.00002 0.00005 0.00003 2.09797 A3 2.08753 -0.00003 -0.00005 -0.00006 -0.00012 2.08742 A4 2.09570 0.00002 0.00015 0.00002 0.00017 2.09587 A5 2.08694 -0.00001 0.00002 -0.00006 -0.00003 2.08691 A6 2.10053 -0.00001 -0.00018 0.00004 -0.00014 2.10039 A7 2.09841 -0.00000 -0.00019 0.00005 -0.00014 2.09827 A8 2.08987 -0.00001 -0.00005 -0.00003 -0.00008 2.08979 A9 2.09490 0.00001 0.00024 -0.00002 0.00021 2.09511 A10 2.08933 0.00000 0.00017 -0.00002 0.00015 2.08948 A11 2.09140 -0.00002 -0.00023 -0.00000 -0.00023 2.09117 A12 2.10236 0.00002 0.00007 0.00002 0.00010 2.10246 A13 2.08875 -0.00000 0.00026 -0.00008 0.00018 2.08893 A14 2.08577 0.00001 -0.00000 0.00000 0.00000 2.08578 A15 2.10866 -0.00001 -0.00026 0.00008 -0.00019 2.10847 A16 2.07237 0.00001 0.00018 -0.00005 0.00013 2.07250 A17 2.12440 -0.00005 -0.00036 0.00009 -0.00027 2.12413 A18 2.08635 0.00003 0.00021 -0.00003 0.00018 2.08653 A19 1.89642 0.00003 0.00030 0.00014 0.00044 1.89686 A20 1.96416 0.00003 0.00067 0.00015 0.00083 1.96499 A21 1.85066 -0.00008 -0.00037 -0.00037 -0.00074 1.84991 A22 1.93997 -0.00009 0.00166 -0.00022 0.00145 1.94141 A23 2.01095 0.00001 -0.00207 0.00023 -0.00184 2.00911 A24 1.80039 0.00009 -0.00033 0.00007 -0.00026 1.80013 A25 1.87417 -0.00000 0.00033 -0.00000 0.00033 1.87450 A26 1.91464 -0.00001 0.00002 0.00011 0.00013 1.91477 A27 1.91541 0.00009 -0.00025 0.00040 0.00015 1.91556 A28 1.82857 0.00039 0.00137 0.00151 0.00288 1.83145 A29 1.89660 -0.00004 0.00011 -0.00014 -0.00003 1.89658 A30 1.97797 -0.00008 -0.00069 -0.00057 -0.00126 1.97671 A31 1.75536 0.00016 0.00146 -0.00029 0.00117 1.75653 A32 1.87131 -0.00006 -0.00079 0.00094 0.00015 1.87147 A33 2.05621 0.00004 0.00046 0.00083 0.00129 2.05750 A34 1.98445 0.00003 0.00047 -0.00018 0.00029 1.98474 A35 1.79315 -0.00008 -0.00094 -0.00069 -0.00163 1.79152 D1 -0.00440 -0.00002 -0.00045 -0.00064 -0.00108 -0.00549 D2 -3.14017 0.00001 -0.00032 0.00030 -0.00002 -3.14019 D3 3.13641 -0.00003 -0.00018 -0.00099 -0.00117 3.13524 D4 0.00065 -0.00001 -0.00005 -0.00006 -0.00011 0.00054 D5 -0.00226 -0.00001 -0.00001 -0.00038 -0.00039 -0.00265 D6 -3.13939 0.00001 0.00079 0.00028 0.00106 -3.13833 D7 3.14011 0.00000 -0.00028 -0.00002 -0.00030 3.13981 D8 0.00297 0.00002 0.00052 0.00063 0.00115 0.00413 D9 -0.01251 -0.00001 0.00050 -0.00019 0.00032 -0.01219 D10 -3.13939 0.00000 -0.00069 0.00007 -0.00063 -3.14001 D11 3.12328 -0.00003 0.00038 -0.00111 -0.00074 3.12255 D12 -0.00360 -0.00003 -0.00082 -0.00086 -0.00168 -0.00527 D13 -0.00234 0.00001 0.00051 0.00028 0.00078 -0.00156 D14 -3.14087 0.00001 0.00068 0.00035 0.00103 -3.13983 D15 3.13482 -0.00001 -0.00029 -0.00037 -0.00067 3.13415 D16 -0.00371 -0.00001 -0.00012 -0.00029 -0.00041 -0.00412 D17 -3.12401 0.00004 0.00000 0.00144 0.00144 -3.12257 D18 0.03016 0.00002 -0.00437 0.00066 -0.00371 0.02645 D19 0.00286 0.00004 0.00121 0.00118 0.00239 0.00524 D20 -3.12617 0.00001 -0.00317 0.00040 -0.00276 -3.12893 D21 -3.13775 -0.00002 -0.00057 -0.00053 -0.00109 -3.13884 D22 -0.00845 0.00000 0.00371 0.00023 0.00394 -0.00451 D23 0.00078 -0.00002 -0.00074 -0.00061 -0.00135 -0.00056 D24 3.13009 0.00001 0.00354 0.00015 0.00369 3.13377 D25 3.02437 0.00002 -0.03773 0.00341 -0.03431 2.99006 D26 0.85384 0.00001 -0.03993 0.00327 -0.03665 0.81719 D27 -1.18591 -0.00005 -0.03931 0.00318 -0.03613 -1.22204 D28 -0.10456 -0.00001 -0.04214 0.00263 -0.03950 -0.14406 D29 -2.27508 -0.00001 -0.04433 0.00249 -0.04184 -2.31692 D30 1.96835 -0.00007 -0.04372 0.00240 -0.04132 1.92703 D31 -1.39517 -0.00002 0.00653 -0.00074 0.00579 -1.38938 D32 0.66000 0.00002 0.00680 -0.00044 0.00637 0.66637 D33 0.73651 -0.00002 0.00864 -0.00061 0.00803 0.74454 D34 2.79169 0.00002 0.00891 -0.00031 0.00860 2.80029 D35 2.90121 0.00000 0.00685 -0.00041 0.00644 2.90765 D36 -1.32680 0.00005 0.00712 -0.00011 0.00701 -1.31979 D37 -0.60746 0.00006 -0.00970 0.00257 -0.00712 -0.61458 D38 -2.81852 -0.00005 -0.01087 0.00208 -0.00879 -2.82731 D39 1.59680 -0.00000 -0.01017 0.00266 -0.00751 1.58929 D40 -2.70564 0.00006 -0.00856 0.00253 -0.00603 -2.71167 D41 1.36648 -0.00004 -0.00973 0.00203 -0.00770 1.35878 D42 -0.50138 0.00000 -0.00904 0.00262 -0.00642 -0.50780 D43 1.46027 0.00010 -0.00924 0.00262 -0.00662 1.45366 D44 -0.75079 -0.00000 -0.01041 0.00213 -0.00829 -0.75908 D45 -2.61865 0.00004 -0.00972 0.00271 -0.00700 -2.62566 D46 0.53848 0.00010 0.01243 -0.00124 0.01119 0.54968 D47 -1.61942 0.00005 0.01193 -0.00077 0.01116 -1.60826 D48 2.46785 0.00006 0.01178 -0.00053 0.01125 2.47911 D49 -2.29152 0.00012 -0.00028 0.00590 0.00562 -2.28591 D50 -0.09112 -0.00001 -0.00145 0.00576 0.00431 -0.08681 D51 2.15054 -0.00001 -0.00126 0.00618 0.00492 2.15546 Item Value Threshold Converged? Maximum Force 0.000393 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.106281 0.010000 NO RMS Displacement 0.029473 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487463 0.000000 3 H 2.488855 4.301406 0.000000 4 H 4.297320 2.468466 4.961252 0.000000 5 H 4.298437 4.957567 2.472688 4.299121 0.000000 6 H 5.841882 5.524947 4.623434 3.803871 2.295966 7 H 5.797940 4.761967 5.463936 2.875957 3.913473 8 H 7.062748 5.998026 6.446391 3.759070 4.426438 9 H 6.557453 4.892106 6.619556 2.443377 5.080927 10 H 6.684381 6.139797 5.954731 4.659263 4.425503 11 C 1.086593 2.156716 2.157266 3.400966 3.400352 12 C 2.157840 1.086650 3.400311 2.149664 3.870931 13 C 2.157023 3.399213 1.086666 3.874602 2.152212 14 C 3.405541 2.149536 3.876473 1.084898 3.399045 15 C 3.402827 3.869915 2.151914 3.398128 1.087660 16 C 3.897421 3.408688 3.411350 2.158184 2.155308 17 C 5.411382 4.695916 4.670638 2.759908 2.708574 18 N 6.115294 4.978348 5.708281 2.770209 3.921082 19 O 7.790456 6.925936 6.912398 4.765923 4.748151 20 O 6.599399 5.031372 6.612773 2.742247 5.093093 21 O 5.906660 5.212409 5.374309 3.693080 3.929050 22 P 6.441768 5.457411 5.866121 3.357120 3.989603 6 7 8 9 10 6 H 0.000000 7 H 2.582578 0.000000 8 H 2.344508 1.642820 0.000000 9 H 3.451045 2.850076 2.506910 0.000000 10 H 3.734423 5.485889 4.969340 3.999471 0.000000 11 C 4.778062 4.798816 6.002264 5.557050 5.784601 12 C 4.560972 4.107832 5.311287 4.491985 5.436716 13 C 3.960066 4.574429 5.600291 5.598091 5.318102 14 C 3.426296 2.952082 3.981983 3.167670 4.536232 15 C 2.568154 3.566771 4.355563 4.601637 4.395286 16 C 2.136684 2.564956 3.336075 3.236175 3.926378 17 C 1.098575 2.066255 2.067585 2.486447 3.509976 18 N 2.161411 1.018671 1.019735 2.042752 4.664151 19 O 2.862473 4.326671 3.151115 3.052361 2.569669 20 O 3.590372 3.615710 3.171001 0.987820 3.187283 21 O 3.249947 4.715701 4.402588 3.277587 0.971878 22 P 2.407992 3.558809 2.902656 2.099870 2.139797 11 12 13 14 15 11 C 0.000000 12 C 1.396246 0.000000 13 C 1.395224 2.412601 0.000000 14 C 2.420900 1.394354 2.789828 0.000000 15 C 2.416925 2.783285 1.395021 2.412241 0.000000 16 C 2.810829 2.427922 2.430880 1.402678 1.400623 17 C 4.324811 3.826427 3.810191 2.548090 2.519226 18 N 5.062597 4.305909 4.789074 2.977320 3.636435 19 O 6.735847 6.183430 6.174941 4.898660 4.887397 20 O 5.614127 4.613792 5.622617 3.354289 4.644283 21 O 4.974310 4.519280 4.622719 3.580677 3.711622 22 P 5.398487 4.751233 5.016747 3.484256 3.837649 16 17 18 19 20 16 C 0.000000 17 C 1.514219 0.000000 18 N 2.476662 1.486700 0.000000 19 O 4.087549 2.803993 3.356401 0.000000 20 O 3.367360 2.680790 2.742426 2.659005 0.000000 21 O 3.077492 2.806697 3.945737 2.603121 2.526576 22 P 2.854843 1.861397 2.633114 1.487121 1.615850 21 22 21 O 0.000000 22 P 1.620514 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.554831 -0.339797 -0.775019 2 1 0 -3.052845 1.273261 -1.928081 3 1 0 -3.700839 -1.646312 1.163567 4 1 0 -0.725200 1.570980 -1.162079 5 1 0 -1.375786 -1.329882 1.943430 6 1 0 0.635064 -0.222447 1.904309 7 1 0 0.093152 2.270813 1.504691 8 1 0 1.672502 1.871710 1.717364 9 1 0 1.686232 1.672483 -0.781579 10 1 0 1.826872 -2.321155 -0.945416 11 6 0 -3.532358 -0.205144 -0.432819 12 6 0 -2.689699 0.702240 -1.077866 13 6 0 -3.053249 -0.938595 0.653069 14 6 0 -1.376576 0.876265 -0.642382 15 6 0 -1.741155 -0.760170 1.091996 16 6 0 -0.887816 0.147511 0.451938 17 6 0 0.527938 0.326061 0.958513 18 7 0 0.874952 1.765626 1.090849 19 8 0 3.115137 -0.674162 0.548232 20 8 0 1.917630 0.847869 -1.273775 21 8 0 1.219193 -1.564472 -0.997401 22 15 0 1.858188 -0.328128 -0.167218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584521 0.5205429 0.5070115 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.8945031052 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599410458 A.U. after 12 cycles Convg = 0.7622D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000253087 RMS 0.000037063 Step number 40 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.64D-01 RLast= 1.01D-01 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00001 0.00158 0.00357 0.00365 0.01142 Eigenvalues --- 0.01537 0.01901 0.01939 0.01976 0.01995 Eigenvalues --- 0.02016 0.02026 0.02049 0.02087 0.04240 Eigenvalues --- 0.05638 0.06254 0.07168 0.09300 0.10786 Eigenvalues --- 0.12174 0.12580 0.14476 0.15700 0.15987 Eigenvalues --- 0.15993 0.16007 0.16061 0.16089 0.16231 Eigenvalues --- 0.16386 0.17611 0.18430 0.21395 0.22000 Eigenvalues --- 0.22095 0.23524 0.25779 0.27306 0.32696 Eigenvalues --- 0.34558 0.37611 0.40080 0.40334 0.43003 Eigenvalues --- 0.43144 0.43657 0.43896 0.43936 0.43952 Eigenvalues --- 0.43976 0.44008 0.44232 0.44430 0.44479 Eigenvalues --- 0.47066 0.62620 0.74645 0.94078 0.99584 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12169 0.16878 0.13741 -0.09837 -0.89807 DIIS coeff's: 0.56857 Cosine: 0.874 > 0.500 Length: 1.326 GDIIS step was calculated using 6 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01980149 RMS(Int)= 0.00009504 Iteration 2 RMS(Cart)= 0.00015329 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05336 0.00001 0.00003 -0.00004 -0.00001 2.05335 R2 2.05347 0.00001 0.00002 -0.00003 -0.00001 2.05346 R3 2.05350 0.00001 0.00002 -0.00002 -0.00000 2.05350 R4 2.05016 -0.00002 0.00004 -0.00001 0.00003 2.05019 R5 2.05538 0.00000 0.00005 -0.00003 0.00002 2.05540 R6 2.07601 0.00001 -0.00001 -0.00013 -0.00014 2.07587 R7 1.92501 -0.00001 -0.00004 0.00002 -0.00002 1.92499 R8 1.92702 0.00002 0.00004 0.00007 0.00011 1.92713 R9 1.86671 -0.00025 0.00007 0.00001 0.00008 1.86679 R10 1.83658 0.00004 0.00005 -0.00005 0.00000 1.83658 R11 2.63852 -0.00002 0.00014 0.00002 0.00016 2.63869 R12 2.63659 0.00002 -0.00020 0.00006 -0.00014 2.63646 R13 2.63495 -0.00000 -0.00015 -0.00001 -0.00015 2.63479 R14 2.63621 -0.00000 0.00015 0.00006 0.00021 2.63642 R15 2.65068 -0.00003 0.00028 -0.00021 0.00008 2.65075 R16 2.64679 0.00002 -0.00007 0.00003 -0.00004 2.64676 R17 2.86146 0.00002 0.00021 -0.00023 -0.00002 2.86144 R18 2.80946 -0.00007 0.00036 0.00044 0.00080 2.81026 R19 3.51753 -0.00017 -0.00024 -0.00030 -0.00054 3.51699 R20 2.81025 -0.00001 0.00004 -0.00007 -0.00003 2.81022 R21 3.05351 0.00003 -0.00019 0.00018 -0.00001 3.05350 R22 3.06233 0.00013 -0.00018 0.00061 0.00044 3.06276 A1 2.09780 -0.00000 0.00000 -0.00006 -0.00006 2.09774 A2 2.09797 -0.00000 0.00000 0.00004 0.00005 2.09801 A3 2.08742 0.00001 -0.00000 0.00002 0.00002 2.08743 A4 2.09587 0.00000 -0.00008 0.00007 -0.00000 2.09587 A5 2.08691 -0.00000 -0.00005 -0.00005 -0.00009 2.08681 A6 2.10039 -0.00000 0.00012 -0.00003 0.00009 2.10048 A7 2.09827 0.00000 0.00008 0.00003 0.00011 2.09838 A8 2.08979 0.00001 0.00002 -0.00000 0.00001 2.08980 A9 2.09511 -0.00001 -0.00009 -0.00003 -0.00012 2.09499 A10 2.08948 0.00001 -0.00019 0.00007 -0.00012 2.08936 A11 2.09117 -0.00001 0.00026 -0.00009 0.00017 2.09134 A12 2.10246 0.00000 -0.00007 0.00001 -0.00006 2.10239 A13 2.08893 0.00001 -0.00019 0.00006 -0.00013 2.08880 A14 2.08578 -0.00000 0.00002 0.00003 0.00005 2.08582 A15 2.10847 -0.00001 0.00017 -0.00008 0.00008 2.10856 A16 2.07250 0.00001 -0.00012 0.00011 -0.00001 2.07249 A17 2.12413 -0.00004 0.00038 -0.00053 -0.00015 2.12398 A18 2.08653 0.00003 -0.00028 0.00043 0.00015 2.08668 A19 1.89686 0.00000 -0.00032 0.00022 -0.00010 1.89676 A20 1.96499 -0.00000 -0.00021 -0.00023 -0.00044 1.96455 A21 1.84991 0.00001 -0.00029 0.00004 -0.00025 1.84967 A22 1.94141 -0.00002 -0.00080 -0.00022 -0.00102 1.94039 A23 2.00911 -0.00003 0.00113 -0.00017 0.00096 2.01007 A24 1.80013 0.00004 0.00056 0.00035 0.00091 1.80104 A25 1.87450 -0.00000 -0.00042 0.00026 -0.00017 1.87434 A26 1.91477 -0.00001 -0.00042 0.00022 -0.00020 1.91457 A27 1.91556 -0.00002 -0.00015 0.00036 0.00022 1.91578 A28 1.83145 0.00002 -0.00011 0.00032 0.00021 1.83166 A29 1.89658 -0.00004 -0.00044 -0.00009 -0.00052 1.89605 A30 1.97671 0.00001 0.00022 -0.00056 -0.00034 1.97637 A31 1.75653 0.00005 0.00058 -0.00051 0.00007 1.75660 A32 1.87147 -0.00000 0.00008 0.00104 0.00113 1.87259 A33 2.05750 -0.00003 -0.00052 0.00114 0.00063 2.05813 A34 1.98474 -0.00001 0.00003 -0.00025 -0.00021 1.98453 A35 1.79152 -0.00002 -0.00036 -0.00085 -0.00122 1.79030 D1 -0.00549 0.00000 0.00034 -0.00064 -0.00031 -0.00579 D2 -3.14019 -0.00001 0.00018 -0.00032 -0.00014 -3.14033 D3 3.13524 0.00001 0.00011 -0.00058 -0.00047 3.13477 D4 0.00054 -0.00000 -0.00005 -0.00027 -0.00031 0.00023 D5 -0.00265 0.00001 0.00007 -0.00007 -0.00000 -0.00265 D6 -3.13833 -0.00000 -0.00050 0.00035 -0.00016 -3.13849 D7 3.13981 -0.00000 0.00030 -0.00013 0.00017 3.13997 D8 0.00413 -0.00001 -0.00028 0.00029 0.00001 0.00414 D9 -0.01219 -0.00000 0.00007 -0.00092 -0.00085 -0.01304 D10 -3.14001 0.00000 0.00038 0.00016 0.00054 -3.13947 D11 3.12255 0.00001 0.00023 -0.00124 -0.00101 3.12154 D12 -0.00527 0.00001 0.00054 -0.00016 0.00038 -0.00489 D13 -0.00156 -0.00000 -0.00011 0.00014 0.00004 -0.00152 D14 -3.13983 -0.00000 -0.00046 0.00053 0.00007 -3.13977 D15 3.13415 0.00001 0.00046 -0.00027 0.00019 3.13434 D16 -0.00412 0.00001 0.00011 0.00011 0.00022 -0.00390 D17 -3.12257 -0.00001 -0.00038 0.00163 0.00124 -3.12132 D18 0.02645 -0.00000 0.00214 0.00040 0.00254 0.02899 D19 0.00524 -0.00002 -0.00070 0.00055 -0.00015 0.00509 D20 -3.12893 -0.00001 0.00183 -0.00068 0.00115 -3.12778 D21 -3.13884 0.00001 0.00002 -0.00014 -0.00012 -3.13896 D22 -0.00451 0.00000 -0.00245 0.00106 -0.00139 -0.00590 D23 -0.00056 0.00000 0.00038 -0.00053 -0.00015 -0.00071 D24 3.13377 -0.00000 -0.00210 0.00068 -0.00142 3.13235 D25 2.99006 0.00002 0.01975 0.00509 0.02484 3.01490 D26 0.81719 0.00003 0.02078 0.00538 0.02616 0.84335 D27 -1.22204 0.00001 0.01987 0.00520 0.02507 -1.19697 D28 -0.14406 0.00002 0.02230 0.00385 0.02615 -0.11791 D29 -2.31692 0.00004 0.02333 0.00413 0.02746 -2.28946 D30 1.92703 0.00002 0.02242 0.00396 0.02638 1.95341 D31 -1.38938 0.00003 -0.00142 -0.00370 -0.00512 -1.39450 D32 0.66637 0.00001 -0.00227 -0.00304 -0.00531 0.66105 D33 0.74454 0.00002 -0.00258 -0.00374 -0.00632 0.73822 D34 2.80029 -0.00001 -0.00343 -0.00308 -0.00650 2.79378 D35 2.90765 -0.00000 -0.00130 -0.00384 -0.00515 2.90250 D36 -1.31979 -0.00003 -0.00215 -0.00318 -0.00534 -1.32513 D37 -0.61458 0.00001 0.00359 0.00410 0.00769 -0.60689 D38 -2.82731 0.00000 0.00370 0.00336 0.00706 -2.82025 D39 1.58929 -0.00000 0.00385 0.00418 0.00803 1.59732 D40 -2.71167 0.00002 0.00351 0.00389 0.00741 -2.70427 D41 1.35878 0.00001 0.00363 0.00315 0.00678 1.36556 D42 -0.50780 0.00001 0.00378 0.00397 0.00775 -0.50005 D43 1.45366 0.00003 0.00349 0.00402 0.00750 1.46116 D44 -0.75908 0.00002 0.00360 0.00328 0.00688 -0.75220 D45 -2.62566 0.00002 0.00375 0.00410 0.00785 -2.61781 D46 0.54968 0.00002 -0.00109 -0.00165 -0.00274 0.54693 D47 -1.60826 -0.00001 -0.00152 -0.00121 -0.00273 -1.61100 D48 2.47911 0.00003 -0.00093 -0.00095 -0.00187 2.47723 D49 -2.28591 0.00003 0.00173 0.00842 0.01015 -2.27575 D50 -0.08681 0.00004 0.00211 0.00831 0.01043 -0.07639 D51 2.15546 -0.00002 0.00121 0.00897 0.01018 2.16564 Item Value Threshold Converged? Maximum Force 0.000253 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.072421 0.010000 NO RMS Displacement 0.019805 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487483 0.000000 3 H 2.488923 4.301472 0.000000 4 H 4.297240 2.468193 4.961394 0.000000 5 H 4.298410 4.957475 2.472692 4.299267 0.000000 6 H 5.841856 5.526088 4.621910 3.805784 2.292861 7 H 5.790369 4.776053 5.439926 2.907749 3.885751 8 H 7.059140 6.007605 6.431841 3.778656 4.408359 9 H 6.566062 4.897178 6.628874 2.443459 5.087622 10 H 6.680755 6.103004 5.984422 4.611100 4.465532 11 C 1.086586 2.156789 2.157266 3.400990 3.400271 12 C 2.157875 1.086646 3.400385 2.149529 3.870843 13 C 2.156979 3.399215 1.086665 3.874746 2.152241 14 C 3.405548 2.149405 3.876615 1.084913 3.399089 15 C 3.402827 3.869811 2.152021 3.398204 1.087671 16 C 3.897435 3.408593 3.411463 2.158334 2.155327 17 C 5.411374 4.695704 4.670821 2.759970 2.708781 18 N 6.112957 4.987848 5.696559 2.790935 3.906068 19 O 7.789945 6.913381 6.923530 4.747699 4.763967 20 O 6.609561 5.025713 6.632463 2.720709 5.112126 21 O 5.908660 5.179057 5.409217 3.643838 3.974466 22 P 6.444342 5.443326 5.883089 3.331605 4.011888 6 7 8 9 10 6 H 0.000000 7 H 2.584323 0.000000 8 H 2.343332 1.642758 0.000000 9 H 3.448151 2.845459 2.503099 0.000000 10 H 3.733077 5.482810 4.973507 4.000961 0.000000 11 C 4.778001 4.791744 5.999044 5.565172 5.780627 12 C 4.561713 4.114619 5.316331 4.497990 5.411776 13 C 3.959087 4.556349 5.590054 5.606703 5.335035 14 C 3.427393 2.965849 3.990758 3.171618 4.506818 15 C 2.566496 3.547081 4.344073 4.608620 4.415767 16 C 2.136547 2.561729 3.334983 3.240683 3.921149 17 C 1.098503 2.066488 2.068152 2.485580 3.507055 18 N 2.161424 1.018660 1.019793 2.038602 4.663231 19 O 2.859288 4.331708 3.161126 3.054141 2.568705 20 O 3.589017 3.611948 3.169772 0.987864 3.189947 21 O 3.254841 4.713501 4.406731 3.276382 0.971878 22 P 2.407487 3.558905 2.907126 2.100049 2.139640 11 12 13 14 15 11 C 0.000000 12 C 1.396333 0.000000 13 C 1.395152 2.412625 0.000000 14 C 2.420971 1.394273 2.789972 0.000000 15 C 2.416875 2.783186 1.395132 2.412249 0.000000 16 C 2.810850 2.427843 2.431018 1.402717 1.400603 17 C 4.324812 3.826266 3.810376 2.548009 2.519307 18 N 5.060508 4.311389 4.780749 2.986891 3.626608 19 O 6.735226 6.175247 6.181670 4.888413 4.895574 20 O 5.623652 4.613719 5.638450 3.349027 4.659311 21 O 4.976092 4.498281 4.646007 3.553204 3.739179 22 P 5.400828 4.742872 5.028584 3.471515 3.851455 16 17 18 19 20 16 C 0.000000 17 C 1.514207 0.000000 18 N 2.476137 1.487125 0.000000 19 O 4.086262 2.803427 3.361448 0.000000 20 O 3.372391 2.680639 2.739612 2.659488 0.000000 21 O 3.077624 2.807793 3.945367 2.603124 2.525518 22 P 2.855441 1.861113 2.634116 1.487107 1.615843 21 22 21 O 0.000000 22 P 1.620744 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.555516 -0.346373 -0.775471 2 1 0 -3.033873 1.208975 -1.980903 3 1 0 -3.721137 -1.588993 1.213108 4 1 0 -0.706505 1.512703 -1.217304 5 1 0 -1.396022 -1.265953 1.990084 6 1 0 0.632013 -0.199479 1.906923 7 1 0 0.085644 2.288485 1.470757 8 1 0 1.663766 1.894355 1.700642 9 1 0 1.694770 1.665299 -0.791762 10 1 0 1.821868 -2.331685 -0.916870 11 6 0 -3.533135 -0.208810 -0.434177 12 6 0 -2.679446 0.666434 -1.108647 13 6 0 -3.065078 -0.906430 0.679689 14 6 0 -1.366500 0.844311 -0.674447 15 6 0 -1.752841 -0.724257 1.117001 16 6 0 -0.888659 0.151515 0.447747 17 6 0 0.526320 0.336771 0.954046 18 7 0 0.871073 1.778763 1.069567 19 8 0 3.111223 -0.676033 0.564558 20 8 0 1.928123 0.836247 -1.275594 21 8 0 1.221054 -1.570860 -0.985539 22 15 0 1.859354 -0.330714 -0.160056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6597471 0.5190273 0.5077193 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.8508700865 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -894.599413838 A.U. after 11 cycles Convg = 0.9069D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000153026 RMS 0.000025990 Step number 41 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 7.15D-02 DXMaxT set to 8.05D-01 Eigenvalues --- 0.00010 0.00087 0.00175 0.00480 0.01520 Eigenvalues --- 0.01684 0.01909 0.01923 0.01966 0.01997 Eigenvalues --- 0.02017 0.02026 0.02043 0.02205 0.04066 Eigenvalues --- 0.05806 0.06104 0.07267 0.09230 0.10669 Eigenvalues --- 0.10813 0.12213 0.14283 0.15817 0.15988 Eigenvalues --- 0.15993 0.16009 0.16028 0.16135 0.16346 Eigenvalues --- 0.16562 0.17682 0.18421 0.20379 0.21983 Eigenvalues --- 0.22091 0.23525 0.25185 0.26831 0.32773 Eigenvalues --- 0.34521 0.36180 0.40095 0.40323 0.41347 Eigenvalues --- 0.43113 0.43630 0.43896 0.43934 0.43953 Eigenvalues --- 0.43977 0.44017 0.44159 0.44398 0.44483 Eigenvalues --- 0.46225 0.61682 0.74618 0.93911 0.99488 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.327 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.64116 0.58418 0.09439 -0.31981 0.00008 Cosine: 0.653 > 0.500 Length: 0.452 GDIIS step was calculated using 5 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00236021 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05335 0.00001 0.00001 0.00000 0.00001 2.05336 R2 2.05346 0.00001 0.00001 0.00001 0.00002 2.05348 R3 2.05350 0.00001 0.00000 0.00001 0.00001 2.05351 R4 2.05019 0.00001 0.00005 -0.00002 0.00003 2.05022 R5 2.05540 0.00000 0.00002 -0.00001 0.00000 2.05541 R6 2.07587 0.00003 0.00009 -0.00000 0.00009 2.07596 R7 1.92499 -0.00002 0.00003 -0.00004 -0.00001 1.92498 R8 1.92713 0.00000 0.00006 0.00000 0.00007 1.92720 R9 1.86679 -0.00015 -0.00032 -0.00009 -0.00042 1.86638 R10 1.83658 0.00004 0.00008 0.00001 0.00009 1.83668 R11 2.63869 -0.00002 0.00003 -0.00006 -0.00003 2.63865 R12 2.63646 0.00001 -0.00005 0.00007 0.00002 2.63647 R13 2.63479 0.00001 -0.00003 0.00005 0.00002 2.63482 R14 2.63642 -0.00000 0.00002 -0.00002 -0.00000 2.63642 R15 2.65075 0.00002 0.00009 -0.00010 -0.00001 2.65074 R16 2.64676 0.00000 -0.00000 0.00005 0.00005 2.64681 R17 2.86144 0.00007 0.00018 0.00018 0.00036 2.86179 R18 2.81026 -0.00006 -0.00014 -0.00005 -0.00019 2.81007 R19 3.51699 -0.00000 0.00008 -0.00035 -0.00027 3.51672 R20 2.81022 -0.00002 -0.00004 0.00002 -0.00002 2.81020 R21 3.05350 -0.00002 -0.00010 0.00005 -0.00006 3.05345 R22 3.06276 0.00005 -0.00006 0.00025 0.00019 3.06295 A1 2.09774 0.00000 0.00003 0.00000 0.00003 2.09777 A2 2.09801 -0.00001 0.00000 -0.00001 -0.00001 2.09801 A3 2.08743 0.00000 -0.00003 0.00001 -0.00002 2.08741 A4 2.09587 0.00000 -0.00005 0.00006 0.00001 2.09588 A5 2.08681 0.00000 -0.00002 -0.00002 -0.00004 2.08678 A6 2.10048 -0.00001 0.00007 -0.00005 0.00002 2.10051 A7 2.09838 -0.00001 0.00004 -0.00003 0.00001 2.09839 A8 2.08980 -0.00000 0.00000 -0.00001 -0.00001 2.08979 A9 2.09499 0.00001 -0.00004 0.00004 0.00000 2.09500 A10 2.08936 0.00002 -0.00007 0.00009 0.00002 2.08937 A11 2.09134 -0.00003 0.00009 -0.00014 -0.00004 2.09129 A12 2.10239 0.00000 -0.00001 0.00004 0.00003 2.10242 A13 2.08880 0.00001 -0.00011 0.00007 -0.00004 2.08876 A14 2.08582 0.00000 -0.00001 0.00002 0.00001 2.08583 A15 2.10856 -0.00001 0.00011 -0.00008 0.00003 2.10859 A16 2.07249 -0.00000 -0.00010 0.00005 -0.00006 2.07243 A17 2.12398 -0.00002 0.00039 -0.00021 0.00017 2.12415 A18 2.08668 0.00002 -0.00029 0.00017 -0.00013 2.08655 A19 1.89676 0.00001 -0.00015 -0.00006 -0.00021 1.89655 A20 1.96455 -0.00002 0.00011 -0.00009 0.00003 1.96458 A21 1.84967 0.00000 0.00000 0.00009 0.00009 1.84976 A22 1.94039 -0.00002 -0.00023 -0.00012 -0.00035 1.94004 A23 2.01007 0.00001 0.00039 0.00003 0.00042 2.01049 A24 1.80104 0.00002 -0.00010 0.00017 0.00007 1.80112 A25 1.87434 0.00000 -0.00026 0.00004 -0.00022 1.87411 A26 1.91457 -0.00000 -0.00007 -0.00000 -0.00007 1.91450 A27 1.91578 -0.00004 -0.00015 -0.00000 -0.00015 1.91563 A28 1.83166 -0.00004 0.00029 -0.00040 -0.00012 1.83154 A29 1.89605 -0.00000 -0.00011 -0.00029 -0.00040 1.89566 A30 1.97637 -0.00002 0.00018 -0.00000 0.00018 1.97655 A31 1.75660 -0.00001 0.00005 -0.00017 -0.00012 1.75649 A32 1.87259 0.00007 -0.00002 0.00029 0.00027 1.87286 A33 2.05813 0.00002 -0.00045 0.00026 -0.00019 2.05794 A34 1.98453 -0.00002 -0.00006 -0.00025 -0.00031 1.98421 A35 1.79030 -0.00003 0.00034 -0.00010 0.00024 1.79053 D1 -0.00579 0.00001 0.00035 -0.00005 0.00031 -0.00549 D2 -3.14033 0.00000 0.00023 -0.00018 0.00005 -3.14028 D3 3.13477 0.00001 0.00025 0.00008 0.00033 3.13510 D4 0.00023 0.00000 0.00013 -0.00006 0.00007 0.00030 D5 -0.00265 0.00001 0.00001 0.00021 0.00023 -0.00243 D6 -3.13849 -0.00001 -0.00027 -0.00000 -0.00028 -3.13876 D7 3.13997 0.00000 0.00012 0.00009 0.00021 3.14018 D8 0.00414 -0.00001 -0.00017 -0.00013 -0.00030 0.00384 D9 -0.01304 0.00001 0.00050 -0.00031 0.00019 -0.01286 D10 -3.13947 0.00000 0.00000 0.00014 0.00014 -3.13933 D11 3.12154 0.00001 0.00062 -0.00018 0.00044 3.12198 D12 -0.00489 0.00001 0.00012 0.00027 0.00039 -0.00450 D13 -0.00152 -0.00001 -0.00007 -0.00015 -0.00021 -0.00173 D14 -3.13977 -0.00001 -0.00033 -0.00011 -0.00044 -3.14021 D15 3.13434 0.00000 0.00022 0.00007 0.00029 3.13463 D16 -0.00390 0.00000 -0.00004 0.00010 0.00006 -0.00384 D17 -3.12132 -0.00002 -0.00082 0.00016 -0.00067 -3.12199 D18 0.02899 0.00001 0.00038 0.00054 0.00092 0.02991 D19 0.00509 -0.00001 -0.00033 -0.00030 -0.00062 0.00447 D20 -3.12778 0.00001 0.00088 0.00009 0.00096 -3.12682 D21 -3.13896 0.00001 0.00003 0.00014 0.00017 -3.13879 D22 -0.00590 -0.00002 -0.00114 -0.00024 -0.00138 -0.00727 D23 -0.00071 0.00001 0.00029 0.00011 0.00040 -0.00032 D24 3.13235 -0.00002 -0.00089 -0.00027 -0.00115 3.13120 D25 3.01490 -0.00003 0.00292 -0.00093 0.00199 3.01689 D26 0.84335 0.00001 0.00304 -0.00070 0.00234 0.84569 D27 -1.19697 -0.00001 0.00307 -0.00085 0.00222 -1.19475 D28 -0.11791 -0.00000 0.00413 -0.00055 0.00358 -0.11432 D29 -2.28946 0.00003 0.00425 -0.00031 0.00394 -2.28552 D30 1.95341 0.00001 0.00428 -0.00046 0.00382 1.95723 D31 -1.39450 0.00001 0.00160 -0.00005 0.00155 -1.39295 D32 0.66105 -0.00001 0.00115 -0.00001 0.00115 0.66220 D33 0.73822 -0.00001 0.00131 -0.00028 0.00104 0.73926 D34 2.79378 -0.00003 0.00087 -0.00023 0.00063 2.79441 D35 2.90250 0.00001 0.00160 -0.00021 0.00139 2.90389 D36 -1.32513 -0.00001 0.00115 -0.00016 0.00099 -1.32414 D37 -0.60689 -0.00001 -0.00119 0.00042 -0.00077 -0.60766 D38 -2.82025 -0.00002 -0.00078 0.00023 -0.00056 -2.82081 D39 1.59732 0.00000 -0.00116 0.00032 -0.00085 1.59648 D40 -2.70427 -0.00003 -0.00124 0.00042 -0.00082 -2.70508 D41 1.36556 -0.00004 -0.00083 0.00022 -0.00061 1.36495 D42 -0.50005 -0.00002 -0.00121 0.00031 -0.00090 -0.50095 D43 1.46116 -0.00003 -0.00111 0.00044 -0.00067 1.46049 D44 -0.75220 -0.00003 -0.00070 0.00024 -0.00046 -0.75266 D45 -2.61781 -0.00002 -0.00108 0.00033 -0.00075 -2.61856 D46 0.54693 -0.00007 -0.00153 -0.00112 -0.00265 0.54428 D47 -1.61100 -0.00005 -0.00154 -0.00114 -0.00268 -1.61368 D48 2.47723 -0.00001 -0.00144 -0.00090 -0.00234 2.47490 D49 -2.27575 -0.00001 -0.00215 0.00282 0.00068 -2.27508 D50 -0.07639 0.00001 -0.00197 0.00287 0.00089 -0.07549 D51 2.16564 -0.00001 -0.00233 0.00296 0.00063 2.16627 Item Value Threshold Converged? Maximum Force 0.000153 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.008677 0.010000 YES RMS Displacement 0.002360 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,11) 1.0866 -DE/DX = 0.0 ! ! R2 R(2,12) 1.0866 -DE/DX = 0.0 ! ! R3 R(3,13) 1.0867 -DE/DX = 0.0 ! ! R4 R(4,14) 1.0849 -DE/DX = 0.0 ! ! R5 R(5,15) 1.0877 -DE/DX = 0.0 ! ! R6 R(6,17) 1.0985 -DE/DX = 0.0 ! ! R7 R(7,18) 1.0187 -DE/DX = 0.0 ! ! R8 R(8,18) 1.0198 -DE/DX = 0.0 ! ! R9 R(9,20) 0.9879 -DE/DX = -0.0002 ! ! R10 R(10,21) 0.9719 -DE/DX = 0.0 ! ! R11 R(11,12) 1.3963 -DE/DX = 0.0 ! ! R12 R(11,13) 1.3952 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3943 -DE/DX = 0.0 ! ! R14 R(13,15) 1.3951 -DE/DX = 0.0 ! ! R15 R(14,16) 1.4027 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4006 -DE/DX = 0.0 ! ! R17 R(16,17) 1.5142 -DE/DX = 0.0001 ! ! R18 R(17,18) 1.4871 -DE/DX = -0.0001 ! ! R19 R(17,22) 1.8611 -DE/DX = 0.0 ! ! R20 R(19,22) 1.4871 -DE/DX = 0.0 ! ! R21 R(20,22) 1.6158 -DE/DX = 0.0 ! ! R22 R(21,22) 1.6207 -DE/DX = 0.0 ! ! A1 A(1,11,12) 120.1915 -DE/DX = 0.0 ! ! A2 A(1,11,13) 120.2073 -DE/DX = 0.0 ! ! A3 A(12,11,13) 119.6012 -DE/DX = 0.0 ! ! A4 A(2,12,11) 120.0844 -DE/DX = 0.0 ! ! A5 A(2,12,14) 119.5657 -DE/DX = 0.0 ! ! A6 A(11,12,14) 120.3487 -DE/DX = 0.0 ! ! A7 A(3,13,11) 120.2282 -DE/DX = 0.0 ! ! A8 A(3,13,15) 119.7367 -DE/DX = 0.0 ! ! A9 A(11,13,15) 120.0343 -DE/DX = 0.0 ! ! A10 A(4,14,12) 119.7113 -DE/DX = 0.0 ! ! A11 A(4,14,16) 119.8247 -DE/DX = 0.0 ! ! A12 A(12,14,16) 120.4584 -DE/DX = 0.0 ! ! A13 A(5,15,13) 119.6794 -DE/DX = 0.0 ! ! A14 A(5,15,16) 119.5088 -DE/DX = 0.0 ! ! A15 A(13,15,16) 120.8115 -DE/DX = 0.0 ! ! A16 A(14,16,15) 118.7449 -DE/DX = 0.0 ! ! A17 A(14,16,17) 121.6953 -DE/DX = 0.0 ! ! A18 A(15,16,17) 119.5579 -DE/DX = 0.0 ! ! A19 A(6,17,16) 108.6766 -DE/DX = 0.0 ! ! A20 A(6,17,18) 112.5606 -DE/DX = 0.0 ! ! A21 A(6,17,22) 105.978 -DE/DX = 0.0 ! ! A22 A(16,17,18) 111.1764 -DE/DX = 0.0 ! ! A23 A(16,17,22) 115.1685 -DE/DX = 0.0 ! ! A24 A(18,17,22) 103.1922 -DE/DX = 0.0 ! ! A25 A(7,18,8) 107.3915 -DE/DX = 0.0 ! ! A26 A(7,18,17) 109.6969 -DE/DX = 0.0 ! ! A27 A(8,18,17) 109.766 -DE/DX = 0.0 ! ! A28 A(9,20,22) 104.9463 -DE/DX = 0.0 ! ! A29 A(10,21,22) 108.6359 -DE/DX = 0.0 ! ! A30 A(17,22,19) 113.2379 -DE/DX = 0.0 ! ! A31 A(17,22,20) 100.646 -DE/DX = 0.0 ! ! A32 A(17,22,21) 107.2916 -DE/DX = 0.0001 ! ! A33 A(19,22,20) 117.922 -DE/DX = 0.0 ! ! A34 A(19,22,21) 113.7051 -DE/DX = 0.0 ! ! A35 A(20,22,21) 102.5765 -DE/DX = 0.0 ! ! D1 D(1,11,12,2) -0.3318 -DE/DX = 0.0 ! ! D2 D(1,11,12,14) -179.9279 -DE/DX = 0.0 ! ! D3 D(13,11,12,2) 179.6092 -DE/DX = 0.0 ! ! D4 D(13,11,12,14) 0.0131 -DE/DX = 0.0 ! ! D5 D(1,11,13,3) -0.1519 -DE/DX = 0.0 ! ! D6 D(1,11,13,15) -179.822 -DE/DX = 0.0 ! ! D7 D(12,11,13,3) 179.907 -DE/DX = 0.0 ! ! D8 D(12,11,13,15) 0.237 -DE/DX = 0.0 ! ! D9 D(2,12,14,4) -0.7472 -DE/DX = 0.0 ! ! D10 D(2,12,14,16) -179.8785 -DE/DX = 0.0 ! ! D11 D(11,12,14,4) 178.851 -DE/DX = 0.0 ! ! D12 D(11,12,14,16) -0.2803 -DE/DX = 0.0 ! ! D13 D(3,13,15,5) -0.0871 -DE/DX = 0.0 ! ! D14 D(3,13,15,16) -179.8953 -DE/DX = 0.0 ! ! D15 D(11,13,15,5) 179.5846 -DE/DX = 0.0 ! ! D16 D(11,13,15,16) -0.2236 -DE/DX = 0.0 ! ! D17 D(4,14,16,15) -178.8386 -DE/DX = 0.0 ! ! D18 D(4,14,16,17) 1.6609 -DE/DX = 0.0 ! ! D19 D(12,14,16,15) 0.2918 -DE/DX = 0.0 ! ! D20 D(12,14,16,17) -179.2088 -DE/DX = 0.0 ! ! D21 D(5,15,16,14) -179.8493 -DE/DX = 0.0 ! ! D22 D(5,15,16,17) -0.3378 -DE/DX = 0.0 ! ! D23 D(13,15,16,14) -0.0408 -DE/DX = 0.0 ! ! D24 D(13,15,16,17) 179.4707 -DE/DX = 0.0 ! ! D25 D(14,16,17,6) 172.7409 -DE/DX = 0.0 ! ! D26 D(14,16,17,18) 48.3202 -DE/DX = 0.0 ! ! D27 D(14,16,17,22) -68.5811 -DE/DX = 0.0 ! ! D28 D(15,16,17,6) -6.7556 -DE/DX = 0.0 ! ! D29 D(15,16,17,18) -131.1764 -DE/DX = 0.0 ! ! D30 D(15,16,17,22) 111.9223 -DE/DX = 0.0 ! ! D31 D(6,17,18,7) -79.8991 -DE/DX = 0.0 ! ! D32 D(6,17,18,8) 37.8756 -DE/DX = 0.0 ! ! D33 D(16,17,18,7) 42.2971 -DE/DX = 0.0 ! ! D34 D(16,17,18,8) 160.0719 -DE/DX = 0.0 ! ! D35 D(22,17,18,7) 166.301 -DE/DX = 0.0 ! ! D36 D(22,17,18,8) -75.9243 -DE/DX = 0.0 ! ! D37 D(6,17,22,19) -34.7722 -DE/DX = 0.0 ! ! D38 D(6,17,22,20) -161.5885 -DE/DX = 0.0 ! ! D39 D(6,17,22,21) 91.5199 -DE/DX = 0.0 ! ! D40 D(16,17,22,19) -154.943 -DE/DX = 0.0 ! ! D41 D(16,17,22,20) 78.2407 -DE/DX = 0.0 ! ! D42 D(16,17,22,21) -28.6509 -DE/DX = 0.0 ! ! D43 D(18,17,22,19) 83.7183 -DE/DX = 0.0 ! ! D44 D(18,17,22,20) -43.098 -DE/DX = 0.0 ! ! D45 D(18,17,22,21) -149.9896 -DE/DX = 0.0 ! ! D46 D(9,20,22,17) 31.3369 -DE/DX = -0.0001 ! ! D47 D(9,20,22,19) -92.3032 -DE/DX = 0.0 ! ! D48 D(9,20,22,21) 141.9351 -DE/DX = 0.0 ! ! D49 D(10,21,22,17) -130.3911 -DE/DX = 0.0 ! ! D50 D(10,21,22,19) -4.3766 -DE/DX = 0.0 ! ! D51 D(10,21,22,20) 124.0819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487483 0.000000 3 H 2.488923 4.301472 0.000000 4 H 4.297240 2.468193 4.961394 0.000000 5 H 4.298410 4.957475 2.472692 4.299267 0.000000 6 H 5.841856 5.526088 4.621910 3.805784 2.292861 7 H 5.790369 4.776053 5.439926 2.907749 3.885751 8 H 7.059140 6.007605 6.431841 3.778656 4.408359 9 H 6.566062 4.897178 6.628874 2.443459 5.087622 10 H 6.680755 6.103004 5.984422 4.611100 4.465532 11 C 1.086586 2.156789 2.157266 3.400990 3.400271 12 C 2.157875 1.086646 3.400385 2.149529 3.870843 13 C 2.156979 3.399215 1.086665 3.874746 2.152241 14 C 3.405548 2.149405 3.876615 1.084913 3.399089 15 C 3.402827 3.869811 2.152021 3.398204 1.087671 16 C 3.897435 3.408593 3.411463 2.158334 2.155327 17 C 5.411374 4.695704 4.670821 2.759970 2.708781 18 N 6.112957 4.987848 5.696559 2.790935 3.906068 19 O 7.789945 6.913381 6.923530 4.747699 4.763967 20 O 6.609561 5.025713 6.632463 2.720709 5.112126 21 O 5.908660 5.179057 5.409217 3.643838 3.974466 22 P 6.444342 5.443326 5.883089 3.331605 4.011888 6 7 8 9 10 6 H 0.000000 7 H 2.584323 0.000000 8 H 2.343332 1.642758 0.000000 9 H 3.448151 2.845459 2.503099 0.000000 10 H 3.733077 5.482810 4.973507 4.000961 0.000000 11 C 4.778001 4.791744 5.999044 5.565172 5.780627 12 C 4.561713 4.114619 5.316331 4.497990 5.411776 13 C 3.959087 4.556349 5.590054 5.606703 5.335035 14 C 3.427393 2.965849 3.990758 3.171618 4.506818 15 C 2.566496 3.547081 4.344073 4.608620 4.415767 16 C 2.136547 2.561729 3.334983 3.240683 3.921149 17 C 1.098503 2.066488 2.068152 2.485580 3.507055 18 N 2.161424 1.018660 1.019793 2.038602 4.663231 19 O 2.859288 4.331708 3.161126 3.054141 2.568705 20 O 3.589017 3.611948 3.169772 0.987864 3.189947 21 O 3.254841 4.713501 4.406731 3.276382 0.971878 22 P 2.407487 3.558905 2.907126 2.100049 2.139640 11 12 13 14 15 11 C 0.000000 12 C 1.396333 0.000000 13 C 1.395152 2.412625 0.000000 14 C 2.420971 1.394273 2.789972 0.000000 15 C 2.416875 2.783186 1.395132 2.412249 0.000000 16 C 2.810850 2.427843 2.431018 1.402717 1.400603 17 C 4.324812 3.826266 3.810376 2.548009 2.519307 18 N 5.060508 4.311389 4.780749 2.986891 3.626608 19 O 6.735226 6.175247 6.181670 4.888413 4.895574 20 O 5.623652 4.613719 5.638450 3.349027 4.659311 21 O 4.976092 4.498281 4.646007 3.553204 3.739179 22 P 5.400828 4.742872 5.028584 3.471515 3.851455 16 17 18 19 20 16 C 0.000000 17 C 1.514207 0.000000 18 N 2.476137 1.487125 0.000000 19 O 4.086262 2.803427 3.361448 0.000000 20 O 3.372391 2.680639 2.739612 2.659488 0.000000 21 O 3.077624 2.807793 3.945367 2.603124 2.525518 22 P 2.855441 1.861113 2.634116 1.487107 1.615843 21 22 21 O 0.000000 22 P 1.620744 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.555516 -0.346373 -0.775471 2 1 0 -3.033873 1.208975 -1.980903 3 1 0 -3.721137 -1.588993 1.213108 4 1 0 -0.706505 1.512703 -1.217304 5 1 0 -1.396022 -1.265953 1.990084 6 1 0 0.632013 -0.199479 1.906923 7 1 0 0.085644 2.288485 1.470757 8 1 0 1.663766 1.894355 1.700642 9 1 0 1.694770 1.665299 -0.791762 10 1 0 1.821868 -2.331685 -0.916870 11 6 0 -3.533135 -0.208810 -0.434177 12 6 0 -2.679446 0.666434 -1.108647 13 6 0 -3.065078 -0.906430 0.679689 14 6 0 -1.366500 0.844311 -0.674447 15 6 0 -1.752841 -0.724257 1.117001 16 6 0 -0.888659 0.151515 0.447747 17 6 0 0.526320 0.336771 0.954046 18 7 0 0.871073 1.778763 1.069567 19 8 0 3.111223 -0.676033 0.564558 20 8 0 1.928123 0.836247 -1.275594 21 8 0 1.221054 -1.570860 -0.985539 22 15 0 1.859354 -0.330714 -0.160056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6597471 0.5190273 0.5077193 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.20910 -19.18186 -19.16766 -19.10180 -14.35578 Alpha occ. eigenvalues -- -10.24337 -10.21040 -10.19962 -10.19815 -10.19757 Alpha occ. eigenvalues -- -10.19710 -10.19654 -6.65890 -4.82327 -4.82199 Alpha occ. eigenvalues -- -4.81985 -1.06871 -1.02383 -0.95075 -0.91638 Alpha occ. eigenvalues -- -0.85902 -0.77055 -0.75190 -0.69160 -0.61926 Alpha occ. eigenvalues -- -0.61378 -0.59121 -0.53930 -0.52356 -0.50538 Alpha occ. eigenvalues -- -0.50018 -0.46334 -0.46151 -0.44136 -0.43665 Alpha occ. eigenvalues -- -0.42694 -0.41735 -0.39250 -0.37589 -0.36706 Alpha occ. eigenvalues -- -0.35733 -0.35145 -0.34972 -0.32612 -0.29310 Alpha occ. eigenvalues -- -0.28175 -0.27481 -0.25744 -0.24728 Alpha virt. eigenvalues -- -0.01601 -0.00903 0.05284 0.05829 0.08312 Alpha virt. eigenvalues -- 0.09842 0.11519 0.12233 0.12906 0.13517 Alpha virt. eigenvalues -- 0.14566 0.15432 0.16245 0.17600 0.18357 Alpha virt. eigenvalues -- 0.19320 0.21058 0.23054 0.25601 0.29745 Alpha virt. eigenvalues -- 0.30900 0.32182 0.32949 0.33758 0.36518 Alpha virt. eigenvalues -- 0.40273 0.43357 0.45982 0.51941 0.52555 Alpha virt. eigenvalues -- 0.53146 0.54023 0.56816 0.57583 0.58391 Alpha virt. eigenvalues -- 0.58710 0.59412 0.60242 0.61227 0.61806 Alpha virt. eigenvalues -- 0.64219 0.65734 0.68558 0.69504 0.72008 Alpha virt. eigenvalues -- 0.73080 0.77496 0.78445 0.80370 0.82353 Alpha virt. eigenvalues -- 0.82730 0.83754 0.84038 0.85782 0.86765 Alpha virt. eigenvalues -- 0.87669 0.89385 0.90990 0.92629 0.92908 Alpha virt. eigenvalues -- 0.94392 0.94686 0.96192 0.97237 0.98877 Alpha virt. eigenvalues -- 0.99324 1.01133 1.02535 1.06603 1.07062 Alpha virt. eigenvalues -- 1.08336 1.11537 1.13451 1.15141 1.17776 Alpha virt. eigenvalues -- 1.18114 1.18755 1.22122 1.22193 1.25067 Alpha virt. eigenvalues -- 1.26805 1.31979 1.35435 1.41109 1.43020 Alpha virt. eigenvalues -- 1.43909 1.45377 1.47759 1.48423 1.50436 Alpha virt. eigenvalues -- 1.54588 1.59069 1.66212 1.71113 1.72816 Alpha virt. eigenvalues -- 1.73545 1.76296 1.78533 1.78559 1.80824 Alpha virt. eigenvalues -- 1.82269 1.84127 1.85242 1.87578 1.89262 Alpha virt. eigenvalues -- 1.91312 1.94575 1.96290 1.97461 2.00662 Alpha virt. eigenvalues -- 2.02633 2.03341 2.05429 2.12173 2.13690 Alpha virt. eigenvalues -- 2.13743 2.14991 2.17294 2.22440 2.23594 Alpha virt. eigenvalues -- 2.25870 2.29309 2.30081 2.30572 2.36417 Alpha virt. eigenvalues -- 2.38901 2.43072 2.44705 2.45101 2.53734 Alpha virt. eigenvalues -- 2.58091 2.58373 2.63921 2.67797 2.69732 Alpha virt. eigenvalues -- 2.71715 2.73705 2.75405 2.78890 2.84258 Alpha virt. eigenvalues -- 2.89936 3.05737 3.40101 3.52524 3.72690 Alpha virt. eigenvalues -- 3.78510 3.92345 3.96074 4.08744 4.10946 Alpha virt. eigenvalues -- 4.19917 4.29607 4.35270 4.43849 4.69860 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.134411 2 H 0.136590 3 H 0.134376 4 H 0.140998 5 H 0.130072 6 H 0.172462 7 H 0.325594 8 H 0.335250 9 H 0.445189 10 H 0.441736 11 C -0.126154 12 C -0.131738 13 C -0.126579 14 C -0.161027 15 C -0.184224 16 C 0.157688 17 C -0.273937 18 N -0.776597 19 O -0.550962 20 O -0.666917 21 O -0.642609 22 P 1.086377 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.008257 12 C 0.004853 13 C 0.007797 14 C -0.020029 15 C -0.054152 16 C 0.157688 17 C -0.101474 18 N -0.115753 19 O -0.550962 20 O -0.221728 21 O -0.200873 22 P 1.086377 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2373.8808 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5213 Y= 0.9512 Z= 1.8719 Tot= 4.0998 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H10N1O3P1\MILO\03-Oct-2006\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\1_amino_1_phenylmethyl_phosphonic _acid_675736\\0,1\H,-2.439799422,-3.8250882238,-0.9434709815\H,-0.0747 513843,-3.815043114,-0.1727446397\H,-3.5313719018,-1.6844692076,-1.592 2840888\H,1.1815476176,-1.6945318957,-0.0418911645\H,-2.2638704602,0.4 357971857,-1.4822005678\H,-0.3229413109,1.6151399865,-1.1673126371\H,1 .5389684184,0.1777329862,-2.2377691273\H,1.973944696,1.6409758604,-1.6 308340038\H,2.4388175859,0.3404424959,0.4567503725\H,-0.7296584554,1.6 107799897,2.543539583\C,-1.8860361988,-2.8915849743,-0.8926129596\C,-0 .5574719824,-2.8857555882,-0.4629266077\C,-2.4984001664,-1.6915288471, -1.2550002142\C,0.1557118806,-1.6896165603,-0.3949816043\C,-1.78286543 7,-0.4955279063,-1.1918615516\C,-0.4497776717,-0.478883467,-0.76257394 33\C,0.303776977,0.8336913223,-0.7164567413\N,1.6308029407,0.714783544 6,-1.3770646288\O,0.9116468765,2.9156894855,1.0597690379\O,2.005446607 2,0.5065205401,1.3288070174\O,-0.4009827281,0.8743498682,2.0011460509\ P,0.7316655721,1.4411690734,0.9898916359\\Version=IA64L-G03RevC.02\Sta te=1-A\HF=-894.5994138\RMSD=9.069e-09\RMSF=3.882e-05\Dipole=-0.5982029 ,-0.7679448,-1.286114\PG=C01 [X(C7H10N1O3P1)]\\@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 25 minutes 11.5 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 14:54:12 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16964.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22099. 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 ------------------------------------------------- --------------------------------------------- 1_amino_1_phenylmethyl_phosphonic_acid_675736 --------------------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 H,0,-2.439799422,-3.8250882238,-0.9434709815 H,0,-0.0747513843,-3.815043114,-0.1727446397 H,0,-3.5313719018,-1.6844692076,-1.5922840888 H,0,1.1815476176,-1.6945318957,-0.0418911645 H,0,-2.2638704602,0.4357971857,-1.4822005678 H,0,-0.3229413109,1.6151399865,-1.1673126371 H,0,1.5389684184,0.1777329862,-2.2377691273 H,0,1.973944696,1.6409758604,-1.6308340038 H,0,2.4388175859,0.3404424959,0.4567503725 H,0,-0.7296584554,1.6107799897,2.543539583 C,0,-1.8860361988,-2.8915849743,-0.8926129596 C,0,-0.5574719824,-2.8857555882,-0.4629266077 C,0,-2.4984001664,-1.6915288471,-1.2550002142 C,0,0.1557118806,-1.6896165603,-0.3949816043 C,0,-1.782865437,-0.4955279063,-1.1918615516 C,0,-0.4497776717,-0.478883467,-0.7625739433 C,0,0.303776977,0.8336913223,-0.7164567413 N,0,1.6308029407,0.7147835446,-1.3770646288 O,0,0.9116468765,2.9156894855,1.0597690379 O,0,2.0054466072,0.5065205401,1.3288070174 O,0,-0.4009827281,0.8743498682,2.0011460509 P,0,0.7316655721,1.4411690734,0.9898916359 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487483 0.000000 3 H 2.488923 4.301472 0.000000 4 H 4.297240 2.468193 4.961394 0.000000 5 H 4.298410 4.957475 2.472692 4.299267 0.000000 6 H 5.841856 5.526088 4.621910 3.805784 2.292861 7 H 5.790369 4.776053 5.439926 2.907749 3.885751 8 H 7.059140 6.007605 6.431841 3.778656 4.408359 9 H 6.566062 4.897178 6.628874 2.443459 5.087622 10 H 6.680755 6.103004 5.984422 4.611100 4.465532 11 C 1.086586 2.156789 2.157266 3.400990 3.400271 12 C 2.157875 1.086646 3.400385 2.149529 3.870843 13 C 2.156979 3.399215 1.086665 3.874746 2.152241 14 C 3.405548 2.149405 3.876615 1.084913 3.399089 15 C 3.402827 3.869811 2.152021 3.398204 1.087671 16 C 3.897435 3.408593 3.411463 2.158334 2.155327 17 C 5.411374 4.695704 4.670821 2.759970 2.708781 18 N 6.112957 4.987848 5.696559 2.790935 3.906068 19 O 7.789945 6.913381 6.923530 4.747699 4.763967 20 O 6.609561 5.025713 6.632463 2.720709 5.112126 21 O 5.908660 5.179057 5.409217 3.643838 3.974466 22 P 6.444342 5.443326 5.883089 3.331605 4.011888 6 7 8 9 10 6 H 0.000000 7 H 2.584323 0.000000 8 H 2.343332 1.642758 0.000000 9 H 3.448151 2.845459 2.503099 0.000000 10 H 3.733077 5.482810 4.973507 4.000961 0.000000 11 C 4.778001 4.791744 5.999044 5.565172 5.780627 12 C 4.561713 4.114619 5.316331 4.497990 5.411776 13 C 3.959087 4.556349 5.590054 5.606703 5.335035 14 C 3.427393 2.965849 3.990758 3.171618 4.506818 15 C 2.566496 3.547081 4.344073 4.608620 4.415767 16 C 2.136547 2.561729 3.334983 3.240683 3.921149 17 C 1.098503 2.066488 2.068152 2.485580 3.507055 18 N 2.161424 1.018660 1.019793 2.038602 4.663231 19 O 2.859288 4.331708 3.161126 3.054141 2.568705 20 O 3.589017 3.611948 3.169772 0.987864 3.189947 21 O 3.254841 4.713501 4.406731 3.276382 0.971878 22 P 2.407487 3.558905 2.907126 2.100049 2.139640 11 12 13 14 15 11 C 0.000000 12 C 1.396333 0.000000 13 C 1.395152 2.412625 0.000000 14 C 2.420971 1.394273 2.789972 0.000000 15 C 2.416875 2.783186 1.395132 2.412249 0.000000 16 C 2.810850 2.427843 2.431018 1.402717 1.400603 17 C 4.324812 3.826266 3.810376 2.548009 2.519307 18 N 5.060508 4.311389 4.780749 2.986891 3.626608 19 O 6.735226 6.175247 6.181670 4.888413 4.895574 20 O 5.623652 4.613719 5.638450 3.349027 4.659311 21 O 4.976092 4.498281 4.646007 3.553204 3.739179 22 P 5.400828 4.742872 5.028584 3.471515 3.851455 16 17 18 19 20 16 C 0.000000 17 C 1.514207 0.000000 18 N 2.476137 1.487125 0.000000 19 O 4.086262 2.803427 3.361448 0.000000 20 O 3.372391 2.680639 2.739612 2.659488 0.000000 21 O 3.077624 2.807793 3.945367 2.603124 2.525518 22 P 2.855441 1.861113 2.634116 1.487107 1.615843 21 22 21 O 0.000000 22 P 1.620744 0.000000 Framework group C1[X(C7H10NO3P)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.555516 -0.346373 -0.775471 2 1 0 -3.033873 1.208975 -1.980903 3 1 0 -3.721137 -1.588993 1.213108 4 1 0 -0.706505 1.512703 -1.217304 5 1 0 -1.396022 -1.265953 1.990084 6 1 0 0.632013 -0.199479 1.906923 7 1 0 0.085644 2.288485 1.470757 8 1 0 1.663766 1.894355 1.700642 9 1 0 1.694770 1.665299 -0.791762 10 1 0 1.821868 -2.331685 -0.916870 11 6 0 -3.533135 -0.208810 -0.434177 12 6 0 -2.679446 0.666434 -1.108647 13 6 0 -3.065078 -0.906430 0.679689 14 6 0 -1.366500 0.844311 -0.674447 15 6 0 -1.752841 -0.724257 1.117001 16 6 0 -0.888659 0.151515 0.447747 17 6 0 0.526320 0.336771 0.954046 18 7 0 0.871073 1.778763 1.069567 19 8 0 3.111223 -0.676033 0.564558 20 8 0 1.928123 0.836247 -1.275594 21 8 0 1.221054 -1.570860 -0.985539 22 15 0 1.859354 -0.330714 -0.160056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6597471 0.5190273 0.5077193 168 basis functions, 258 primitive gaussians, 168 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 840.8508700865 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) (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) (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) = -889.272659814 A.U. after 12 cycles Convg = 0.5910D-08 -V/T = 2.0095 S**2 = 0.0000 NROrb= 168 NOA= 49 NOB= 49 NVA= 119 NVB= 119 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 H Isotropic = 24.6427 Anisotropy = 2.6378 XX= 26.0734 YX= 1.0817 ZX= 0.9427 XY= 0.8021 YY= 23.4783 ZY= -2.0661 XZ= 0.6199 YZ= -2.0472 ZZ= 24.3764 Eigenvalues: 21.4952 26.0317 26.4012 2 H Isotropic = 24.5490 Anisotropy = 3.9537 XX= 26.6122 YX= 0.9750 ZX= 1.4174 XY= 0.9567 YY= 23.0484 ZY= -1.9609 XZ= 1.2654 YZ= -1.8135 ZZ= 23.9864 Eigenvalues: 21.1108 25.3514 27.1848 3 H Isotropic = 24.6758 Anisotropy = 3.4524 XX= 26.4902 YX= 1.2418 ZX= 0.9560 XY= 1.3605 YY= 23.3576 ZY= -1.8744 XZ= 0.8042 YZ= -1.9890 ZZ= 24.1796 Eigenvalues: 21.3196 25.7304 26.9774 4 H Isotropic = 24.1677 Anisotropy = 8.4280 XX= 27.4114 YX= -0.8473 ZX= 3.6665 XY= -0.3591 YY= 21.3332 ZY= -2.3878 XZ= 3.0706 YZ= -2.3433 ZZ= 23.7583 Eigenvalues: 19.6287 23.0879 29.7864 5 H Isotropic = 24.8807 Anisotropy = 6.2526 XX= 27.4122 YX= 2.5934 ZX= -0.7490 XY= 2.1786 YY= 23.2116 ZY= -1.7979 XZ= -0.8729 YZ= -2.4474 ZZ= 24.0183 Eigenvalues: 21.1250 24.4681 29.0491 6 H Isotropic = 28.5938 Anisotropy = 7.5876 XX= 27.0253 YX= 1.6177 ZX= 0.2389 XY= 1.7479 YY= 28.1578 ZY= -3.6738 XZ= 0.8236 YZ= -4.4084 ZZ= 30.5983 Eigenvalues: 24.1703 27.9589 33.6522 7 H Isotropic = 31.2845 Anisotropy = 13.0740 XX= 33.0510 YX= -4.9985 ZX= -3.5519 XY= -3.4620 YY= 33.6965 ZY= 5.3423 XZ= -0.8036 YZ= 5.5030 ZZ= 27.1059 Eigenvalues: 24.0515 29.8014 40.0005 8 H Isotropic = 30.9815 Anisotropy = 16.6063 XX= 34.8011 YX= 2.0487 ZX= 7.6744 XY= 4.4481 YY= 28.7726 ZY= 4.3268 XZ= 7.4019 YZ= 4.0576 ZZ= 29.3708 Eigenvalues: 23.4314 27.4608 42.0524 9 H Isotropic = 24.5666 Anisotropy = 15.1746 XX= 17.7295 YX= -2.0924 ZX= -6.7008 XY= -2.6578 YY= 31.7631 ZY= 3.1388 XZ= -5.8415 YZ= 4.2912 ZZ= 24.2072 Eigenvalues: 13.9097 25.1072 34.6830 10 H Isotropic = 29.4816 Anisotropy = 18.4491 XX= 27.4257 YX= -6.9203 ZX= -0.1815 XY= -6.8538 YY= 38.1058 ZY= 2.7176 XZ= -1.3732 YZ= 1.8230 ZZ= 22.9134 Eigenvalues: 22.5535 24.1104 41.7811 11 C Isotropic = 91.4126 Anisotropy = 160.8024 XX= 21.8377 YX= -36.5216 ZX= -42.9781 XY= -39.9820 YY= 141.7547 ZY= 51.4325 XZ= -46.0044 YZ= 51.4560 ZZ= 110.6453 Eigenvalues: 1.1717 74.4518 198.6141 12 C Isotropic = 90.8443 Anisotropy = 160.4267 XX= 79.2749 YX= -15.8256 ZX= -40.2339 XY= -15.5256 YY= 126.2026 ZY= 82.9755 XZ= -41.0990 YZ= 86.4779 ZZ= 67.0555 Eigenvalues: -1.0262 75.7637 197.7955 13 C Isotropic = 91.8782 Anisotropy = 157.6335 XX= 59.8434 YX= -55.5414 ZX= 1.3325 XY= -55.9317 YY= 114.4681 ZY= 76.1777 XZ= 0.6823 YZ= 75.9460 ZZ= 101.3232 Eigenvalues: 1.6100 77.0574 196.9672 14 C Isotropic = 92.3723 Anisotropy = 159.8054 XX= 60.8054 YX= -55.0779 ZX= -1.3074 XY= -50.4497 YY= 117.1256 ZY= 77.3163 XZ= 2.2364 YZ= 79.8230 ZZ= 99.1859 Eigenvalues: 3.4298 74.7779 198.9093 15 C Isotropic = 90.4969 Anisotropy = 138.5697 XX= 84.1233 YX= -11.0750 ZX= -36.2325 XY= -3.0335 YY= 121.7459 ZY= 75.3445 XZ= -33.5389 YZ= 79.1917 ZZ= 65.6214 Eigenvalues: 3.6306 84.9834 182.8767 16 C Isotropic = 84.8258 Anisotropy = 158.3783 XX= 23.0079 YX= -37.3011 ZX= -35.8840 XY= -34.3502 YY= 138.5948 ZY= 52.1486 XZ= -37.0015 YZ= 58.0460 ZZ= 92.8748 Eigenvalues: 6.0580 58.0081 190.4114 17 C Isotropic = 152.9521 Anisotropy = 6.2397 XX= 156.2112 YX= 4.4061 ZX= 1.6271 XY= -0.7596 YY= 150.6022 ZY= 1.8479 XZ= 0.1806 YZ= 1.3428 ZZ= 152.0429 Eigenvalues: 149.3910 152.3534 157.1119 18 N Isotropic = 238.7061 Anisotropy = 40.8623 XX= 251.7755 YX= 9.6795 ZX= 12.6812 XY= 7.2675 YY= 255.7003 ZY= 12.1355 XZ= 11.3612 YZ= 4.7348 ZZ= 208.6424 Eigenvalues: 204.7726 245.3980 265.9476 19 O Isotropic = 179.1551 Anisotropy = 40.0529 XX= 189.6914 YX= 3.9828 ZX= 9.3839 XY= -24.6092 YY= 189.5502 ZY= -17.1856 XZ= 19.2319 YZ= -1.4454 ZZ= 158.2239 Eigenvalues: 151.9584 179.6500 205.8571 20 O Isotropic = 263.3261 Anisotropy = 84.8463 XX= 272.4313 YX= -11.8849 ZX= 32.1659 XY= 0.1047 YY= 239.2748 ZY= -36.5396 XZ= 20.3189 YZ= -50.0155 ZZ= 278.2722 Eigenvalues: 209.7645 260.3235 319.8903 21 O Isotropic = 255.8363 Anisotropy = 102.2025 XX= 261.2216 YX= 25.9207 ZX= 45.1043 XY= 14.1980 YY= 256.4592 ZY= 33.6530 XZ= 41.6839 YZ= 42.4607 ZZ= 249.8280 Eigenvalues: 204.8954 238.6421 323.9713 22 P Isotropic = 410.7604 Anisotropy = 199.1842 XX= 497.4748 YX= -1.7611 ZX= 75.8414 XY= -16.8868 YY= 355.2393 ZY= -40.9562 XZ= 90.8694 YZ= -24.4550 ZZ= 379.5670 Eigenvalues: 318.5308 370.2004 543.5498 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) (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) (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 -- -76.89007 -19.13890 -19.12570 -19.05841 -14.33605 Alpha occ. eigenvalues -- -10.23102 -10.20668 -10.19341 -10.19153 -10.19100 Alpha occ. eigenvalues -- -10.19024 -10.18927 -6.68692 -4.81993 -4.81895 Alpha occ. eigenvalues -- -4.81707 -1.08943 -1.04193 -0.97304 -0.94365 Alpha occ. eigenvalues -- -0.89450 -0.79887 -0.78059 -0.71324 -0.63903 Alpha occ. eigenvalues -- -0.63094 -0.60697 -0.55731 -0.52883 -0.51979 Alpha occ. eigenvalues -- -0.51518 -0.47379 -0.46537 -0.46227 -0.44464 Alpha occ. eigenvalues -- -0.44017 -0.42611 -0.39632 -0.38056 -0.37062 Alpha occ. eigenvalues -- -0.36780 -0.36046 -0.34681 -0.32493 -0.29308 Alpha occ. eigenvalues -- -0.28040 -0.27579 -0.27192 -0.25406 Alpha virt. eigenvalues -- -0.00811 -0.00115 0.08915 0.09174 0.10869 Alpha virt. eigenvalues -- 0.13084 0.14716 0.15304 0.16174 0.16966 Alpha virt. eigenvalues -- 0.18241 0.18568 0.19777 0.20819 0.22092 Alpha virt. eigenvalues -- 0.22681 0.24825 0.26639 0.28628 0.32642 Alpha virt. eigenvalues -- 0.34336 0.36052 0.37484 0.47578 0.51280 Alpha virt. eigenvalues -- 0.53947 0.56155 0.57334 0.58512 0.64037 Alpha virt. eigenvalues -- 0.66337 0.67522 0.71233 0.71461 0.74155 Alpha virt. eigenvalues -- 0.75433 0.77817 0.79649 0.81781 0.81827 Alpha virt. eigenvalues -- 0.84100 0.86062 0.87328 0.90827 0.92305 Alpha virt. eigenvalues -- 0.93466 0.95182 0.95986 0.99161 1.00099 Alpha virt. eigenvalues -- 1.00953 1.02776 1.04927 1.07137 1.09155 Alpha virt. eigenvalues -- 1.10566 1.11430 1.14606 1.16345 1.17435 Alpha virt. eigenvalues -- 1.26576 1.28386 1.28683 1.32868 1.34676 Alpha virt. eigenvalues -- 1.40314 1.45836 1.49204 1.50209 1.52109 Alpha virt. eigenvalues -- 1.54072 1.55687 1.57656 1.57769 1.61896 Alpha virt. eigenvalues -- 1.63118 1.67094 1.70035 1.74116 1.79707 Alpha virt. eigenvalues -- 1.86027 1.88204 1.97379 1.99722 2.03164 Alpha virt. eigenvalues -- 2.05223 2.08314 2.09984 2.11508 2.13572 Alpha virt. eigenvalues -- 2.17992 2.18887 2.19544 2.23191 2.28581 Alpha virt. eigenvalues -- 2.31011 2.34786 2.38327 2.39787 2.42074 Alpha virt. eigenvalues -- 2.44453 2.49830 2.56558 2.61142 2.63725 Alpha virt. eigenvalues -- 2.64380 2.66221 2.73996 2.76987 2.78320 Alpha virt. eigenvalues -- 2.79955 2.81939 2.88208 2.90599 2.93163 Alpha virt. eigenvalues -- 3.05958 3.12494 3.18884 3.37079 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.152205 2 H 0.154390 3 H 0.151926 4 H 0.151844 5 H 0.141507 6 H 0.180697 7 H 0.224868 8 H 0.224369 9 H 0.287279 10 H 0.296330 11 C -0.146591 12 C -0.141171 13 C -0.141602 14 C -0.124565 15 C -0.120392 16 C -0.059751 17 C -0.391659 18 N -0.532962 19 O -0.503976 20 O -0.512971 21 O -0.492185 22 P 1.202410 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.005614 12 C 0.013219 13 C 0.010324 14 C 0.027279 15 C 0.021115 16 C -0.059751 17 C -0.210961 18 N -0.083726 19 O -0.503976 20 O -0.225693 21 O -0.195855 22 P 1.202410 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2372.2473 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1282 Y= 0.8895 Z= 2.0889 Tot= 3.8653 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H10N1O3P1\MILO\03-Oct-2006\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\1_amino_1_phenylme thyl_phosphonic_acid_675736\\0,1\H,0,-2.439799422,-3.8250882238,-0.943 4709815\H,0,-0.0747513843,-3.815043114,-0.1727446397\H,0,-3.5313719018 ,-1.6844692076,-1.5922840888\H,0,1.1815476176,-1.6945318957,-0.0418911 645\H,0,-2.2638704602,0.4357971857,-1.4822005678\H,0,-0.3229413109,1.6 151399865,-1.1673126371\H,0,1.5389684184,0.1777329862,-2.2377691273\H, 0,1.973944696,1.6409758604,-1.6308340038\H,0,2.4388175859,0.3404424959 ,0.4567503725\H,0,-0.7296584554,1.6107799897,2.543539583\C,0,-1.886036 1988,-2.8915849743,-0.8926129596\C,0,-0.5574719824,-2.8857555882,-0.46 29266077\C,0,-2.4984001664,-1.6915288471,-1.2550002142\C,0,0.155711880 6,-1.6896165603,-0.3949816043\C,0,-1.782865437,-0.4955279063,-1.191861 5516\C,0,-0.4497776717,-0.478883467,-0.7625739433\C,0,0.303776977,0.83 36913223,-0.7164567413\N,0,1.6308029407,0.7147835446,-1.3770646288\O,0 ,0.9116468765,2.9156894855,1.0597690379\O,0,2.0054466072,0.5065205401, 1.3288070174\O,0,-0.4009827281,0.8743498682,2.0011460509\P,0,0.7316655 721,1.4411690734,0.9898916359\\Version=IA64L-G03RevC.02\State=1-A\HF=- 889.2726598\RMSD=5.910e-09\Dipole=-0.5598972,-0.593824,-1.283163\PG=C0 1 [X(C7H10N1O3P1)]\\@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 1 minutes 23.1 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 14:55:37 2006.