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 -2.9