Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23467.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23468. 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 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------------- pyridoxal_5_phosphate_3320 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.5001 3.4622 -0.2688 C -1.5345 -0.1009 -0.2761 C 0.5035 -1.4815 -0.477 C 1.9583 1.1926 -0.3224 C -1.6006 2.2867 -0.2761 C -0.1224 -0.1308 -0.3547 C 0.5675 1.122 -0.3346 C -0.1883 2.3309 -0.3328 N -2.2028 1.0735 -0.2396 O 0.3519 3.469 -0.4156 O 0.42 -4.1312 2.1 O 2.3499 -3.4039 0.9891 O 2.5844 2.0084 0.3392 O 0.6591 -4.497 -0.1967 O 0.3159 -2.2644 0.5989 P 0.9211 -3.5658 0.8734 H -3.1299 3.4453 0.6218 H -3.1408 3.4408 -1.152 H -1.9686 4.4152 -0.2743 H -2.0941 -0.9568 -0.2564 H 0.0747 -1.9634 -1.3616 H 1.5708 -1.4139 -0.6884 H 2.5161 0.567 -0.8469 H 1.2209 3.5651 -0.5108 H -0.4225 -4.3776 2.1655 H 2.8905 -4.0918 0.8968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.4802 estimate D2E/DX2 ! ! R2 R(1,17) 1.0909 estimate D2E/DX2 ! ! R3 R(1,18) 1.0913 estimate D2E/DX2 ! ! R4 R(1,19) 1.0912 estimate D2E/DX2 ! ! R5 R(2,6) 1.4146 estimate D2E/DX2 ! ! R6 R(2,9) 1.3517 estimate D2E/DX2 ! ! R7 R(2,20) 1.0228 estimate D2E/DX2 ! ! R8 R(3,6) 1.4937 estimate D2E/DX2 ! ! R9 R(3,15) 1.3438 estimate D2E/DX2 ! ! R10 R(3,21) 1.0948 estimate D2E/DX2 ! ! R11 R(3,22) 1.0901 estimate D2E/DX2 ! ! R12 R(4,7) 1.3926 estimate D2E/DX2 ! ! R13 R(4,13) 1.2228 estimate D2E/DX2 ! ! R14 R(4,23) 0.9887 estimate D2E/DX2 ! ! R15 R(5,8) 1.4141 estimate D2E/DX2 ! ! R16 R(5,9) 1.3549 estimate D2E/DX2 ! ! R17 R(6,7) 1.4303 estimate D2E/DX2 ! ! R18 R(7,8) 1.4257 estimate D2E/DX2 ! ! R19 R(8,10) 1.2625 estimate D2E/DX2 ! ! R20 R(10,24) 0.8795 estimate D2E/DX2 ! ! R21 R(11,16) 1.4406 estimate D2E/DX2 ! ! R22 R(11,25) 0.8802 estimate D2E/DX2 ! ! R23 R(12,16) 1.4426 estimate D2E/DX2 ! ! R24 R(12,26) 0.8798 estimate D2E/DX2 ! ! R25 R(14,16) 1.4425 estimate D2E/DX2 ! ! R26 R(15,16) 1.4613 estimate D2E/DX2 ! ! A1 A(5,1,17) 110.0324 estimate D2E/DX2 ! ! A2 A(5,1,18) 109.7065 estimate D2E/DX2 ! ! A3 A(5,1,19) 113.4254 estimate D2E/DX2 ! ! A4 A(17,1,18) 108.7507 estimate D2E/DX2 ! ! A5 A(17,1,19) 107.3879 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.3976 estimate D2E/DX2 ! ! A7 A(6,2,9) 120.8901 estimate D2E/DX2 ! ! A8 A(6,2,20) 121.9747 estimate D2E/DX2 ! ! A9 A(9,2,20) 117.1308 estimate D2E/DX2 ! ! A10 A(6,3,15) 113.7527 estimate D2E/DX2 ! ! A11 A(6,3,21) 107.4617 estimate D2E/DX2 ! ! A12 A(6,3,22) 111.7191 estimate D2E/DX2 ! ! A13 A(15,3,21) 109.6213 estimate D2E/DX2 ! ! A14 A(15,3,22) 109.1522 estimate D2E/DX2 ! ! A15 A(21,3,22) 104.7185 estimate D2E/DX2 ! ! A16 A(7,4,13) 123.3604 estimate D2E/DX2 ! ! A17 A(7,4,23) 121.7814 estimate D2E/DX2 ! ! A18 A(13,4,23) 114.8523 estimate D2E/DX2 ! ! A19 A(1,5,8) 125.6113 estimate D2E/DX2 ! ! A20 A(1,5,9) 116.1589 estimate D2E/DX2 ! ! A21 A(8,5,9) 118.2255 estimate D2E/DX2 ! ! A22 A(2,6,3) 116.2285 estimate D2E/DX2 ! ! A23 A(2,6,7) 117.5282 estimate D2E/DX2 ! ! A24 A(3,6,7) 126.2329 estimate D2E/DX2 ! ! A25 A(4,7,6) 121.7504 estimate D2E/DX2 ! ! A26 A(4,7,8) 119.1055 estimate D2E/DX2 ! ! A27 A(6,7,8) 119.1435 estimate D2E/DX2 ! ! A28 A(5,8,7) 120.1974 estimate D2E/DX2 ! ! A29 A(5,8,10) 117.2664 estimate D2E/DX2 ! ! A30 A(7,8,10) 122.5106 estimate D2E/DX2 ! ! A31 A(2,9,5) 123.8808 estimate D2E/DX2 ! ! A32 A(8,10,24) 121.8965 estimate D2E/DX2 ! ! A33 A(16,11,25) 120.4079 estimate D2E/DX2 ! ! A34 A(16,12,26) 120.8268 estimate D2E/DX2 ! ! A35 A(3,15,16) 127.6959 estimate D2E/DX2 ! ! A36 A(11,16,12) 108.6795 estimate D2E/DX2 ! ! A37 A(11,16,14) 108.3664 estimate D2E/DX2 ! ! A38 A(11,16,15) 111.4337 estimate D2E/DX2 ! ! A39 A(12,16,14) 108.1697 estimate D2E/DX2 ! ! A40 A(12,16,15) 108.985 estimate D2E/DX2 ! ! A41 A(14,16,15) 111.121 estimate D2E/DX2 ! ! D1 D(17,1,5,8) -122.4939 estimate D2E/DX2 ! ! D2 D(17,1,5,9) 58.2717 estimate D2E/DX2 ! ! D3 D(18,1,5,8) 117.9 estimate D2E/DX2 ! ! D4 D(18,1,5,9) -61.3344 estimate D2E/DX2 ! ! D5 D(19,1,5,8) -2.1871 estimate D2E/DX2 ! ! D6 D(19,1,5,9) 178.5784 estimate D2E/DX2 ! ! D7 D(9,2,6,3) -176.2287 estimate D2E/DX2 ! ! D8 D(9,2,6,7) 2.6739 estimate D2E/DX2 ! ! D9 D(20,2,6,3) 2.982 estimate D2E/DX2 ! ! D10 D(20,2,6,7) -178.1154 estimate D2E/DX2 ! ! D11 D(6,2,9,5) 0.114 estimate D2E/DX2 ! ! D12 D(20,2,9,5) -179.1336 estimate D2E/DX2 ! ! D13 D(15,3,6,2) -64.803 estimate D2E/DX2 ! ! D14 D(15,3,6,7) 116.4035 estimate D2E/DX2 ! ! D15 D(21,3,6,2) 56.7328 estimate D2E/DX2 ! ! D16 D(21,3,6,7) -122.0607 estimate D2E/DX2 ! ! D17 D(22,3,6,2) 171.0633 estimate D2E/DX2 ! ! D18 D(22,3,6,7) -7.7303 estimate D2E/DX2 ! ! D19 D(6,3,15,16) -172.0174 estimate D2E/DX2 ! ! D20 D(21,3,15,16) 67.6557 estimate D2E/DX2 ! ! D21 D(22,3,15,16) -46.5084 estimate D2E/DX2 ! ! D22 D(13,4,7,6) -140.6917 estimate D2E/DX2 ! ! D23 D(13,4,7,8) 39.5824 estimate D2E/DX2 ! ! D24 D(23,4,7,6) 38.3761 estimate D2E/DX2 ! ! D25 D(23,4,7,8) -141.3499 estimate D2E/DX2 ! ! D26 D(1,5,8,7) -179.9554 estimate D2E/DX2 ! ! D27 D(1,5,8,10) -1.7483 estimate D2E/DX2 ! ! D28 D(9,5,8,7) -0.7353 estimate D2E/DX2 ! ! D29 D(9,5,8,10) 177.4718 estimate D2E/DX2 ! ! D30 D(1,5,9,2) 178.1711 estimate D2E/DX2 ! ! D31 D(8,5,9,2) -1.1225 estimate D2E/DX2 ! ! D32 D(2,6,7,4) 175.8947 estimate D2E/DX2 ! ! D33 D(2,6,7,8) -4.3795 estimate D2E/DX2 ! ! D34 D(3,6,7,4) -5.3258 estimate D2E/DX2 ! ! D35 D(3,6,7,8) 174.4001 estimate D2E/DX2 ! ! D36 D(4,7,8,5) -176.7684 estimate D2E/DX2 ! ! D37 D(4,7,8,10) 5.1214 estimate D2E/DX2 ! ! D38 D(6,7,8,5) 3.4984 estimate D2E/DX2 ! ! D39 D(6,7,8,10) -174.6118 estimate D2E/DX2 ! ! D40 D(5,8,10,24) -175.6656 estimate D2E/DX2 ! ! D41 D(7,8,10,24) 2.4968 estimate D2E/DX2 ! ! D42 D(25,11,16,12) -173.2335 estimate D2E/DX2 ! ! D43 D(25,11,16,14) -55.9054 estimate D2E/DX2 ! ! D44 D(25,11,16,15) 66.6575 estimate D2E/DX2 ! ! D45 D(26,12,16,11) 78.0864 estimate D2E/DX2 ! ! D46 D(26,12,16,14) -39.3669 estimate D2E/DX2 ! ! D47 D(26,12,16,15) -160.2961 estimate D2E/DX2 ! ! D48 D(3,15,16,11) -176.958 estimate D2E/DX2 ! ! D49 D(3,15,16,12) 63.1133 estimate D2E/DX2 ! ! D50 D(3,15,16,14) -55.9921 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 127 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.691628 0.000000 3 C 5.788362 2.469790 0.000000 4 C 5.003128 3.724908 3.048140 0.000000 5 C 1.480187 2.388515 4.320524 3.723569 0.000000 6 C 4.309349 1.414602 1.493686 2.466119 2.834706 7 C 3.858890 2.432552 2.608177 1.392644 2.461830 8 C 2.574559 2.780130 3.877341 2.429759 1.414129 9 N 2.407307 1.351729 3.729403 4.163627 1.354929 10 O 2.855784 4.040068 4.953201 2.787688 2.286821 11 O 8.473365 5.070428 3.697136 6.047912 7.135693 12 O 8.499891 5.253485 3.042082 4.795956 7.042025 13 O 5.323095 4.668306 4.144361 1.222802 4.239136 14 O 8.563563 4.913642 3.032494 5.837403 7.150604 15 O 6.440241 2.978311 1.343759 3.936638 5.015088 16 P 7.899495 4.399642 2.518388 5.014787 6.475498 17 H 1.090918 3.990872 6.219511 5.644108 2.118334 18 H 1.091328 3.986357 6.161622 5.634133 2.114560 19 H 1.091206 4.536916 6.397143 5.080158 2.160079 20 H 4.437629 1.022793 2.659229 4.587616 3.280887 21 H 6.104174 2.690119 1.094812 3.819453 4.695561 22 H 6.365897 3.396594 1.090133 2.660443 4.891034 23 H 5.820536 4.144787 2.895468 0.988745 4.497822 24 H 3.730281 4.592044 5.097448 2.491588 3.106486 25 H 8.467863 5.048576 4.028359 6.548663 7.194597 26 H 9.353080 6.073187 3.794570 5.502756 7.888659 6 7 8 9 10 6 C 0.000000 7 C 1.430340 0.000000 8 C 2.462679 1.425719 0.000000 9 N 2.406585 2.772353 2.376542 0.000000 10 O 3.631422 2.358273 1.262515 3.506549 0.000000 11 O 4.724717 5.791817 6.931615 6.280264 8.005993 12 O 4.316393 5.041121 6.409197 6.502607 7.293966 13 O 3.519153 2.303822 2.871142 4.911856 2.772568 14 O 4.438402 5.621438 6.881630 6.262809 7.974926 15 O 2.377753 3.521708 4.715831 4.264799 5.822575 16 P 3.794252 4.853840 6.120193 5.702686 7.174533 17 H 4.773584 4.470256 3.287272 2.688301 3.633138 18 H 4.743707 4.449322 3.258868 2.704889 3.569599 19 H 4.907243 4.156995 2.741751 3.350077 2.509976 20 H 2.139986 3.378112 3.800905 2.033277 5.059246 21 H 2.100266 3.288962 4.423642 3.958365 5.521116 22 H 2.150495 2.750013 4.152639 4.541876 5.040124 23 H 2.773241 2.089861 3.269468 4.784702 3.645735 24 H 3.935543 2.535097 1.881696 4.243034 0.879465 25 H 4.947401 6.121781 7.162425 6.218397 8.296439 26 H 5.131602 5.839211 7.227863 7.342577 8.082857 11 12 13 14 15 11 O 0.000000 12 O 2.342558 0.000000 13 O 6.743866 5.456221 0.000000 14 O 2.337907 2.336620 6.805454 0.000000 15 O 2.397724 2.363868 4.844621 2.394842 0.000000 16 P 1.440599 1.442591 5.841545 1.442530 1.461253 17 H 8.496483 8.779217 5.898963 8.837793 6.668938 18 H 8.977192 9.032276 6.087147 8.852147 6.896646 19 H 9.186058 9.021305 5.186413 9.291832 7.113260 20 H 4.685097 5.223859 5.570953 4.485163 2.872187 21 H 4.098934 3.574544 4.996650 2.849148 1.998084 22 H 4.059955 2.716819 3.714227 3.252456 1.988785 23 H 5.928823 4.377964 1.867922 5.432799 3.866270 24 H 8.166441 7.217430 2.237174 8.087752 6.002793 25 H 0.880233 3.165156 7.290941 2.600789 2.732231 26 H 2.748202 0.879758 6.133274 2.517752 3.171230 16 17 18 19 20 16 P 0.000000 17 H 8.101199 0.000000 18 H 8.348276 1.773839 0.000000 19 H 8.565275 1.758499 1.758939 0.000000 20 H 4.144244 4.606799 4.608315 5.373496 0.000000 21 H 2.877378 6.592221 6.291959 6.785561 2.634085 22 H 2.737152 6.886583 6.781018 6.832074 3.718475 23 H 4.752209 6.505306 6.352348 5.937091 4.891278 24 H 7.270187 4.497399 4.410330 3.309307 5.612622 25 H 2.033175 8.420854 8.917530 9.255073 4.512396 26 H 2.038568 9.650322 9.864797 9.866680 6.000361 21 22 23 24 25 21 H 0.000000 22 H 1.730163 0.000000 23 H 3.553628 2.200609 0.000000 24 H 5.709811 4.994438 3.283155 0.000000 25 H 4.303023 4.571817 6.492996 8.541067 0.000000 26 H 4.190368 3.380180 4.988495 7.962225 3.559108 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.526222 -1.640821 0.364000 2 6 0 -0.892877 -1.625654 -0.289215 3 6 0 0.901760 -0.012429 -0.815184 4 6 0 -1.246869 2.082384 -0.280107 5 6 0 -3.181243 -1.074493 0.116500 6 6 0 -0.520478 -0.269054 -0.437716 7 6 0 -1.534143 0.720313 -0.238947 8 6 0 -2.875461 0.301428 0.002046 9 7 0 -2.173133 -1.968816 -0.023969 10 8 0 -3.835927 1.116416 0.087166 11 8 0 3.852554 -0.771016 1.279136 12 8 0 3.455056 1.279100 0.217723 13 8 0 -1.748666 2.898690 0.479557 14 8 0 3.859248 -0.638349 -1.054995 15 8 0 1.787383 -0.393430 0.120870 16 15 0 3.226909 -0.143393 0.143361 17 1 0 -4.513833 -2.252116 1.267475 18 1 0 -4.822714 -2.267002 -0.479201 19 1 0 -5.299256 -0.881782 0.494420 20 1 0 -0.216860 -2.386808 -0.387965 21 1 0 1.096832 -0.552485 -1.747332 22 1 0 1.070814 1.035884 -1.061862 23 1 0 -0.602142 2.459264 -0.928107 24 1 0 -3.723887 1.980672 -0.031021 25 1 0 3.885029 -1.648436 1.341495 26 1 0 4.230331 1.624091 -0.014449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0135643 0.2382084 0.2042751 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1284.7842575384 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.22060028 A.U. after 15 cycles Convg = 0.5887D-08 -V/T = 2.0050 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.20641 -19.19964 -19.19513 -19.19142 -19.18773 Alpha occ. eigenvalues -- -19.15736 -19.04421 -14.33855 -10.28290 -10.27614 Alpha occ. eigenvalues -- -10.26893 -10.23739 -10.22726 -10.22250 -10.21980 Alpha occ. eigenvalues -- -10.18449 -6.66742 -4.83079 -4.83055 -4.82721 Alpha occ. eigenvalues -- -1.18172 -1.13848 -1.11293 -1.10696 -1.05774 Alpha occ. eigenvalues -- -0.94125 -0.92773 -0.84160 -0.80391 -0.77212 Alpha occ. eigenvalues -- -0.71937 -0.71209 -0.68396 -0.65437 -0.64147 Alpha occ. eigenvalues -- -0.62103 -0.58460 -0.56654 -0.54659 -0.52133 Alpha occ. eigenvalues -- -0.50204 -0.48425 -0.47073 -0.46609 -0.45983 Alpha occ. eigenvalues -- -0.45670 -0.43584 -0.42154 -0.41829 -0.41685 Alpha occ. eigenvalues -- -0.40825 -0.40184 -0.38790 -0.38693 -0.36842 Alpha occ. eigenvalues -- -0.36779 -0.34960 -0.31772 -0.28372 -0.27378 Alpha occ. eigenvalues -- -0.25170 -0.24985 -0.24812 -0.23628 Alpha virt. eigenvalues -- -0.08117 -0.02052 0.00639 0.05601 0.08933 Alpha virt. eigenvalues -- 0.10090 0.10654 0.10916 0.12849 0.13255 Alpha virt. eigenvalues -- 0.14265 0.16126 0.17786 0.18680 0.19501 Alpha virt. eigenvalues -- 0.20045 0.20565 0.22688 0.23477 0.24261 Alpha virt. eigenvalues -- 0.25157 0.27956 0.29887 0.30488 0.32820 Alpha virt. eigenvalues -- 0.34975 0.35438 0.36836 0.38437 0.39337 Alpha virt. eigenvalues -- 0.40175 0.42550 0.44292 0.46155 0.49076 Alpha virt. eigenvalues -- 0.50771 0.52907 0.53907 0.54878 0.56429 Alpha virt. eigenvalues -- 0.57412 0.57952 0.58152 0.60545 0.62123 Alpha virt. eigenvalues -- 0.62843 0.64266 0.66289 0.67282 0.68020 Alpha virt. eigenvalues -- 0.69351 0.69501 0.73113 0.74344 0.75441 Alpha virt. eigenvalues -- 0.77044 0.77969 0.79713 0.80745 0.83747 Alpha virt. eigenvalues -- 0.83910 0.86101 0.87351 0.87835 0.88246 Alpha virt. eigenvalues -- 0.88812 0.89643 0.90873 0.91896 0.92492 Alpha virt. eigenvalues -- 0.92968 0.93386 0.95305 0.96421 0.97012 Alpha virt. eigenvalues -- 0.97893 0.98279 0.99779 1.00482 1.01545 Alpha virt. eigenvalues -- 1.04622 1.05881 1.06711 1.08458 1.10467 Alpha virt. eigenvalues -- 1.11484 1.14537 1.15184 1.16580 1.17684 Alpha virt. eigenvalues -- 1.20627 1.21636 1.23208 1.24202 1.25632 Alpha virt. eigenvalues -- 1.29811 1.30877 1.31966 1.33263 1.33474 Alpha virt. eigenvalues -- 1.35086 1.36660 1.37962 1.40562 1.42865 Alpha virt. eigenvalues -- 1.45379 1.47858 1.49899 1.50310 1.51780 Alpha virt. eigenvalues -- 1.53692 1.54854 1.56465 1.64939 1.66191 Alpha virt. eigenvalues -- 1.67270 1.68954 1.69500 1.71611 1.73365 Alpha virt. eigenvalues -- 1.74338 1.74993 1.75719 1.79097 1.79817 Alpha virt. eigenvalues -- 1.81761 1.83132 1.84279 1.85728 1.87352 Alpha virt. eigenvalues -- 1.87860 1.88612 1.89172 1.91034 1.92785 Alpha virt. eigenvalues -- 1.94221 1.97496 2.01336 2.02939 2.04555 Alpha virt. eigenvalues -- 2.07651 2.09629 2.11803 2.13271 2.15973 Alpha virt. eigenvalues -- 2.18467 2.20627 2.21623 2.24478 2.25812 Alpha virt. eigenvalues -- 2.28035 2.30086 2.32689 2.33332 2.34429 Alpha virt. eigenvalues -- 2.36001 2.38092 2.40293 2.43297 2.45224 Alpha virt. eigenvalues -- 2.49201 2.54569 2.54644 2.54913 2.59119 Alpha virt. eigenvalues -- 2.63781 2.65723 2.66897 2.68061 2.69683 Alpha virt. eigenvalues -- 2.72987 2.77937 2.79250 2.81591 2.86222 Alpha virt. eigenvalues -- 2.89309 2.92013 2.92797 2.95388 3.00055 Alpha virt. eigenvalues -- 3.01742 3.03736 3.30310 3.42383 3.43568 Alpha virt. eigenvalues -- 3.77171 3.78789 3.81601 3.93808 3.96803 Alpha virt. eigenvalues -- 4.00056 4.10186 4.14556 4.18039 4.19773 Alpha virt. eigenvalues -- 4.29356 4.35216 4.46203 4.51904 4.75187 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.501402 2 C 0.014018 3 C -0.128715 4 C 0.138998 5 C 0.281067 6 C 0.049000 7 C 0.060414 8 C 0.238942 9 N -0.471209 10 O -0.563647 11 O -0.487099 12 O -0.514808 13 O -0.424048 14 O -0.602719 15 O -0.369451 16 P 0.800336 17 H 0.179325 18 H 0.177271 19 H 0.170183 20 H 0.154249 21 H 0.188081 22 H 0.156359 23 H 0.131117 24 H 0.423491 25 H 0.450427 26 H 0.449820 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025376 2 C 0.168267 3 C 0.215725 4 C 0.270115 5 C 0.281067 6 C 0.049000 7 C 0.060414 8 C 0.238942 9 N -0.471209 10 O -0.140155 11 O -0.036672 12 O -0.064988 13 O -0.424048 14 O -0.602719 15 O -0.369451 16 P 0.800336 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5036.4863 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8601 Y= 1.0366 Z= 0.4232 Tot= 1.4119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.184775126 RMS 0.038532699 Step number 1 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00849 0.01028 0.01394 0.01550 0.01746 Eigenvalues --- 0.01882 0.01894 0.02027 0.02146 0.02186 Eigenvalues --- 0.02187 0.02221 0.02436 0.03510 0.05248 Eigenvalues --- 0.05495 0.05521 0.05993 0.07191 0.07530 Eigenvalues --- 0.07551 0.12218 0.13112 0.14367 0.14919 Eigenvalues --- 0.15783 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22002 0.22485 0.22666 0.23322 0.24968 Eigenvalues --- 0.24986 0.24995 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.33049 0.34262 0.34548 0.34660 Eigenvalues --- 0.34674 0.34707 0.34797 0.39565 0.39834 Eigenvalues --- 0.42002 0.43320 0.43895 0.46862 0.49723 Eigenvalues --- 0.52097 0.53753 0.56371 0.76886 0.77044 Eigenvalues --- 0.77141 0.78779 0.91085 0.94152 0.99325 Eigenvalues --- 0.99354 1.002631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=1.167D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.438D-01. Angle between NR and scaled steps= 49.04 degrees. Angle between quadratic step and forces= 11.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04486330 RMS(Int)= 0.00053998 Iteration 2 RMS(Cart)= 0.00115740 RMS(Int)= 0.00013505 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00013505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79715 0.01321 0.00000 0.01335 0.01335 2.81050 R2 2.06154 0.00280 0.00000 0.00283 0.00283 2.06437 R3 2.06231 0.00298 0.00000 0.00300 0.00300 2.06532 R4 2.06208 0.00129 0.00000 0.00130 0.00130 2.06338 R5 2.67321 -0.01340 0.00000 -0.01271 -0.01270 2.66051 R6 2.55440 -0.01704 0.00000 -0.01465 -0.01464 2.53976 R7 1.93280 0.05253 0.00000 0.04852 0.04852 1.98131 R8 2.82266 0.01318 0.00000 0.01353 0.01353 2.83619 R9 2.53934 0.06812 0.00000 0.05641 0.05641 2.59575 R10 2.06890 0.00345 0.00000 0.00350 0.00350 2.07240 R11 2.06005 0.00566 0.00000 0.00571 0.00571 2.06576 R12 2.63172 0.06297 0.00000 0.05661 0.05661 2.68832 R13 2.31076 0.02299 0.00000 0.01450 0.01450 2.32526 R14 1.86846 0.10236 0.00000 0.08971 0.08971 1.95817 R15 2.67232 0.00134 0.00000 0.00149 0.00149 2.67380 R16 2.56044 -0.01914 0.00000 -0.01630 -0.01630 2.54415 R17 2.70295 -0.01778 0.00000 -0.01675 -0.01675 2.68620 R18 2.69422 -0.00399 0.00000 -0.00338 -0.00339 2.69083 R19 2.38581 0.08886 0.00000 0.06207 0.06207 2.44788 R20 1.66195 0.11912 0.00000 0.08417 0.08417 1.74612 R21 2.72234 0.18478 0.00000 0.11223 0.11223 2.83457 R22 1.66340 0.11514 0.00000 0.08151 0.08151 1.74491 R23 2.72610 0.18148 0.00000 0.11086 0.11086 2.83696 R24 1.66250 0.11470 0.00000 0.08111 0.08111 1.74361 R25 2.72599 0.07953 0.00000 0.04857 0.04857 2.77456 R26 2.76137 0.14315 0.00000 0.09208 0.09208 2.85345 A1 1.92043 0.00060 0.00000 0.00070 0.00070 1.92112 A2 1.91474 0.00187 0.00000 0.00229 0.00229 1.91703 A3 1.97965 -0.00419 0.00000 -0.00512 -0.00512 1.97452 A4 1.89806 -0.00273 0.00000 -0.00356 -0.00356 1.89449 A5 1.87427 0.00249 0.00000 0.00317 0.00317 1.87744 A6 1.87444 0.00195 0.00000 0.00252 0.00252 1.87697 A7 2.10993 0.01363 0.00000 0.01496 0.01498 2.12491 A8 2.12886 -0.00664 0.00000 -0.00727 -0.00728 2.12158 A9 2.04432 -0.00698 0.00000 -0.00769 -0.00770 2.03662 A10 1.98536 -0.01080 0.00000 -0.01265 -0.01265 1.97271 A11 1.87556 0.00483 0.00000 0.00580 0.00579 1.88135 A12 1.94987 0.00082 0.00000 0.00072 0.00072 1.95059 A13 1.91325 0.00041 0.00000 0.00002 0.00002 1.91327 A14 1.90507 0.00517 0.00000 0.00609 0.00608 1.91114 A15 1.82768 0.00046 0.00000 0.00110 0.00109 1.82877 A16 2.15305 -0.00073 0.00000 -0.00084 -0.00085 2.15219 A17 2.12549 -0.01020 0.00000 -0.01271 -0.01273 2.11276 A18 2.00455 0.01102 0.00000 0.01368 0.01367 2.01822 A19 2.19233 -0.01356 0.00000 -0.01523 -0.01523 2.17710 A20 2.02736 0.00151 0.00000 0.00163 0.00164 2.02899 A21 2.06342 0.01207 0.00000 0.01361 0.01360 2.07703 A22 2.02857 0.00991 0.00000 0.01118 0.01118 2.03975 A23 2.05125 0.00062 0.00000 0.00051 0.00051 2.05177 A24 2.20318 -0.01053 0.00000 -0.01169 -0.01169 2.19149 A25 2.12494 0.00138 0.00000 0.00125 0.00126 2.12620 A26 2.07878 0.00231 0.00000 0.00229 0.00230 2.08108 A27 2.07945 -0.00370 0.00000 -0.00354 -0.00356 2.07589 A28 2.09784 -0.00705 0.00000 -0.00715 -0.00717 2.09067 A29 2.04668 0.00615 0.00000 0.00652 0.00653 2.05322 A30 2.13821 0.00096 0.00000 0.00071 0.00072 2.13893 A31 2.16213 -0.01546 0.00000 -0.01823 -0.01821 2.14392 A32 2.12750 -0.02498 0.00000 -0.03108 -0.03108 2.09642 A33 2.10151 -0.00031 0.00000 -0.00039 -0.00039 2.10113 A34 2.10883 -0.00504 0.00000 -0.00627 -0.00627 2.10255 A35 2.22871 -0.00023 0.00000 -0.00026 -0.00026 2.22845 A36 1.89682 -0.01050 0.00000 -0.01400 -0.01479 1.88203 A37 1.89135 0.02176 0.00000 0.02765 0.02773 1.91908 A38 1.94489 -0.02426 0.00000 -0.03051 -0.03105 1.91384 A39 1.88792 0.02138 0.00000 0.02757 0.02759 1.91551 A40 1.90215 -0.01577 0.00000 -0.02061 -0.02126 1.88089 A41 1.93943 0.00844 0.00000 0.01121 0.01144 1.95087 D1 -2.13792 -0.00037 0.00000 -0.00046 -0.00046 -2.13838 D2 1.01703 -0.00142 0.00000 -0.00204 -0.00203 1.01500 D3 2.05774 0.00145 0.00000 0.00207 0.00207 2.05981 D4 -1.07049 0.00040 0.00000 0.00050 0.00050 -1.06999 D5 -0.03817 0.00042 0.00000 0.00064 0.00064 -0.03753 D6 3.11678 -0.00063 0.00000 -0.00094 -0.00093 3.11585 D7 -3.07577 -0.00041 0.00000 -0.00072 -0.00072 -3.07649 D8 0.04667 -0.00047 0.00000 -0.00076 -0.00076 0.04591 D9 0.05204 -0.00032 0.00000 -0.00055 -0.00055 0.05149 D10 -3.10870 -0.00038 0.00000 -0.00059 -0.00059 -3.10930 D11 0.00199 -0.00039 0.00000 -0.00064 -0.00064 0.00135 D12 -3.12647 -0.00047 0.00000 -0.00079 -0.00079 -3.12726 D13 -1.13103 0.00059 0.00000 0.00076 0.00076 -1.13026 D14 2.03162 0.00049 0.00000 0.00061 0.00063 2.03225 D15 0.99017 -0.00236 0.00000 -0.00319 -0.00320 0.98697 D16 -2.13036 -0.00246 0.00000 -0.00333 -0.00334 -2.13370 D17 2.98562 0.00142 0.00000 0.00187 0.00186 2.98748 D18 -0.13492 0.00131 0.00000 0.00173 0.00173 -0.13319 D19 -3.00227 -0.00005 0.00000 -0.00026 -0.00025 -3.00252 D20 1.18081 0.00069 0.00000 0.00077 0.00076 1.18158 D21 -0.81173 -0.00290 0.00000 -0.00388 -0.00389 -0.81562 D22 -2.45553 -0.00999 0.00000 -0.01503 -0.01503 -2.47056 D23 0.69084 -0.01018 0.00000 -0.01528 -0.01528 0.67556 D24 0.66979 -0.00324 0.00000 -0.00488 -0.00488 0.66491 D25 -2.46702 -0.00343 0.00000 -0.00514 -0.00514 -2.47216 D26 -3.14081 0.00002 0.00000 0.00005 0.00005 -3.14076 D27 -0.03051 0.00208 0.00000 0.00314 0.00315 -0.02737 D28 -0.01283 0.00101 0.00000 0.00157 0.00158 -0.01126 D29 3.09747 0.00307 0.00000 0.00466 0.00467 3.10214 D30 3.10967 0.00104 0.00000 0.00161 0.00162 3.11129 D31 -0.01959 0.00027 0.00000 0.00038 0.00037 -0.01922 D32 3.06994 0.00161 0.00000 0.00245 0.00245 3.07239 D33 -0.07644 0.00182 0.00000 0.00272 0.00272 -0.07372 D34 -0.09295 0.00182 0.00000 0.00270 0.00270 -0.09025 D35 3.04386 0.00202 0.00000 0.00297 0.00297 3.04683 D36 -3.08519 -0.00183 0.00000 -0.00280 -0.00280 -3.08799 D37 0.08939 -0.00408 0.00000 -0.00615 -0.00615 0.08324 D38 0.06106 -0.00202 0.00000 -0.00306 -0.00306 0.05800 D39 -3.04755 -0.00428 0.00000 -0.00641 -0.00641 -3.05396 D40 -3.06594 -0.00611 0.00000 -0.00906 -0.00907 -3.07502 D41 0.04358 -0.00415 0.00000 -0.00605 -0.00604 0.03754 D42 -3.02349 -0.02294 0.00000 -0.02927 -0.02899 -3.05249 D43 -0.97573 0.00875 0.00000 0.01112 0.01125 -0.96449 D44 1.16339 0.01843 0.00000 0.02424 0.02383 1.18722 D45 1.36287 0.02697 0.00000 0.03454 0.03434 1.39721 D46 -0.68708 -0.00495 0.00000 -0.00589 -0.00597 -0.69305 D47 -2.79769 -0.01865 0.00000 -0.02381 -0.02354 -2.82124 D48 -3.08850 -0.01773 0.00000 -0.02292 -0.02249 -3.11099 D49 1.10153 0.02069 0.00000 0.02689 0.02647 1.12800 D50 -0.97725 -0.00082 0.00000 -0.00088 -0.00089 -0.97813 Item Value Threshold Converged? Maximum Force 0.184775 0.002500 NO RMS Force 0.038533 0.001667 NO Maximum Displacement 0.185575 0.010000 NO RMS Displacement 0.044872 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.678905 0.000000 3 C 5.785984 2.478839 0.000000 4 C 5.026164 3.741418 3.046481 0.000000 5 C 1.487251 2.362445 4.309100 3.748999 0.000000 6 C 4.298466 1.407882 1.500845 2.485346 2.815611 7 C 3.855010 2.419601 2.598981 1.422599 2.455865 8 C 2.571411 2.763372 3.869512 2.455633 1.414914 9 N 2.407449 1.343981 3.735682 4.197080 1.346305 10 O 2.864512 4.056191 4.973192 2.821374 2.319598 11 O 8.504828 5.138478 3.793841 6.106595 7.165268 12 O 8.545689 5.331165 3.126851 4.815216 7.083391 13 O 5.347398 4.691592 4.155715 1.230476 4.270830 14 O 8.648825 5.011056 3.124430 5.909984 7.225284 15 O 6.442729 2.995690 1.373611 3.951688 5.009399 16 P 7.950208 4.466664 2.588924 5.062932 6.518392 17 H 1.092416 3.984398 6.222887 5.671737 2.126147 18 H 1.092918 3.982176 6.167901 5.662273 2.123583 19 H 1.091893 4.515969 6.382247 5.086788 2.163345 20 H 4.447159 1.048466 2.672890 4.621196 3.279164 21 H 6.112619 2.708135 1.096665 3.823778 4.693175 22 H 6.360894 3.404659 1.093154 2.643387 4.879905 23 H 5.877606 4.176500 2.885153 1.036219 4.552615 24 H 3.786073 4.618448 5.101782 2.489037 3.169124 25 H 8.504208 5.125664 4.146160 6.636160 7.231829 26 H 9.445096 6.198398 3.922946 5.557976 7.976136 6 7 8 9 10 6 C 0.000000 7 C 1.421476 0.000000 8 C 2.450920 1.423924 0.000000 9 N 2.404100 2.775734 2.379464 0.000000 10 O 3.651683 2.385462 1.295362 3.539097 0.000000 11 O 4.799360 5.845258 6.972969 6.327273 8.069764 12 O 4.390555 5.084407 6.447525 6.569165 7.344691 13 O 3.545721 2.336783 2.900476 4.951084 2.794171 14 O 4.533213 5.700516 6.962276 6.350954 8.082798 15 O 2.398385 3.527690 4.718460 4.274017 5.853137 16 P 3.862793 4.905746 6.169790 5.760297 7.248841 17 H 4.767824 4.470673 3.287560 2.691392 3.643014 18 H 4.740360 4.451024 3.260516 2.709842 3.581951 19 H 4.885741 4.141422 2.727390 3.346466 2.493310 20 H 2.150926 3.386905 3.810066 2.042400 5.101301 21 H 2.112144 3.287269 4.425140 3.972197 5.551844 22 H 2.159625 2.740265 4.142751 4.549108 5.052437 23 H 2.808044 2.149023 3.331371 4.839360 3.723392 24 H 3.953093 2.557041 1.932063 4.299086 0.924009 25 H 5.037816 6.194365 7.218966 6.268716 8.378830 26 H 5.251326 5.925867 7.309972 7.456544 8.174118 11 12 13 14 15 11 O 0.000000 12 O 2.425472 0.000000 13 O 6.802196 5.467867 0.000000 14 O 2.430825 2.428824 6.884269 0.000000 15 O 2.460416 2.432542 4.869903 2.465912 0.000000 16 P 1.499988 1.501255 5.896620 1.468233 1.509980 17 H 8.518019 8.823103 5.929346 8.921808 6.671919 18 H 9.026639 9.097600 6.114232 8.950375 6.910487 19 H 9.205653 9.047103 5.191832 9.366622 7.105029 20 H 4.744666 5.306629 5.614464 4.565876 2.883991 21 H 4.204979 3.670852 5.011703 2.942137 2.025152 22 H 4.163750 2.798431 3.711009 3.343464 2.020961 23 H 5.992220 4.384765 1.921222 5.477993 3.880073 24 H 8.215028 7.232562 2.209528 8.173897 6.019420 25 H 0.923364 3.291469 7.380112 2.716229 2.816743 26 H 2.859456 0.922678 6.174762 2.632228 3.282562 16 17 18 19 20 16 P 0.000000 17 H 8.150667 0.000000 18 H 8.411579 1.774078 0.000000 19 H 8.604345 1.762308 1.762405 0.000000 20 H 4.199974 4.619489 4.623592 5.378012 0.000000 21 H 2.942779 6.605818 6.309536 6.782772 2.649321 22 H 2.808121 6.887319 6.785061 6.812219 3.735353 23 H 4.785903 6.568180 6.409938 5.982679 4.929774 24 H 7.322707 4.552376 4.469842 3.347803 5.663784 25 H 2.122195 8.443413 8.969680 9.283540 4.573455 26 H 2.123631 9.739626 9.978371 9.936910 6.129845 21 22 23 24 25 21 H 0.000000 22 H 1.734751 0.000000 23 H 3.537947 2.162780 0.000000 24 H 5.727608 4.981099 3.323927 0.000000 25 H 4.427968 4.700575 6.588053 8.616345 0.000000 26 H 4.332333 3.503564 5.024657 8.012774 3.715024 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.538692 -1.643770 0.382722 2 6 0 -0.925647 -1.628947 -0.310121 3 6 0 0.873756 -0.011735 -0.849952 4 6 0 -1.251296 2.098220 -0.290231 5 6 0 -3.184773 -1.087528 0.119254 6 6 0 -0.549749 -0.280190 -0.457396 7 6 0 -1.549684 0.707942 -0.246873 8 6 0 -2.887055 0.291300 0.008879 9 7 0 -2.192114 -1.984018 -0.033948 10 8 0 -3.869482 1.128707 0.116343 11 8 0 3.870101 -0.801303 1.339050 12 8 0 3.471043 1.332316 0.256765 13 8 0 -1.756263 2.921842 0.471822 14 8 0 3.925248 -0.640097 -1.085797 15 8 0 1.778307 -0.408032 0.104797 16 15 0 3.265761 -0.149494 0.130794 17 1 0 -4.521993 -2.259547 1.284893 18 1 0 -4.853562 -2.267201 -0.457908 19 1 0 -5.299101 -0.872985 0.523789 20 1 0 -0.232227 -2.407267 -0.422667 21 1 0 1.069474 -0.546475 -1.787194 22 1 0 1.035803 1.042113 -1.091051 23 1 0 -0.576825 2.478919 -0.978639 24 1 0 -3.722803 2.033213 -0.002596 25 1 0 3.903403 -1.721655 1.405720 26 1 0 4.283425 1.712198 0.039833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9850312 0.2343215 0.2011480 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1267.6324077456 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.31244289 A.U. after 14 cycles Convg = 0.4435D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.094511127 RMS 0.020002109 Step number 2 out of a maximum of 127 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 --- 0.00849 0.01028 0.01396 0.01555 0.01746 Eigenvalues --- 0.01882 0.01895 0.02027 0.02148 0.02186 Eigenvalues --- 0.02187 0.02219 0.02436 0.03510 0.05248 Eigenvalues --- 0.05495 0.05522 0.06073 0.07214 0.07529 Eigenvalues --- 0.07546 0.12145 0.13626 0.14325 0.14849 Eigenvalues --- 0.15491 0.15783 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16056 0.21967 Eigenvalues --- 0.22000 0.22332 0.22472 0.23313 0.24857 Eigenvalues --- 0.24972 0.24990 0.24996 0.24999 0.25000 Eigenvalues --- 0.25105 0.33068 0.34265 0.34538 0.34660 Eigenvalues --- 0.34674 0.34707 0.34805 0.39562 0.39814 Eigenvalues --- 0.41994 0.43285 0.44060 0.46865 0.50801 Eigenvalues --- 0.52134 0.53728 0.56015 0.76307 0.76954 Eigenvalues --- 0.77099 0.80446 0.84698 0.94121 0.95005 Eigenvalues --- 0.99813 1.001281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.09555 -1.09555 Cosine: 0.994 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.08037172 RMS(Int)= 0.00287316 Iteration 2 RMS(Cart)= 0.00421306 RMS(Int)= 0.00066446 Iteration 3 RMS(Cart)= 0.00001333 RMS(Int)= 0.00066441 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066441 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81050 0.00942 0.00599 0.00667 0.01266 2.82316 R2 2.06437 0.00180 0.00127 0.00090 0.00217 2.06654 R3 2.06532 0.00189 0.00135 0.00092 0.00227 2.06759 R4 2.06338 0.00057 0.00058 -0.00020 0.00038 2.06376 R5 2.66051 -0.00890 -0.00569 -0.00419 -0.00989 2.65062 R6 2.53976 -0.00950 -0.00657 -0.00147 -0.00796 2.53180 R7 1.98131 0.02940 0.02176 0.00531 0.02707 2.00838 R8 2.83619 0.00744 0.00607 0.00186 0.00793 2.84411 R9 2.59575 0.04022 0.02530 0.00878 0.03408 2.62983 R10 2.07240 0.00150 0.00157 -0.00066 0.00091 2.07331 R11 2.06576 0.00232 0.00256 -0.00141 0.00115 2.06691 R12 2.68832 0.03715 0.02539 0.00951 0.03490 2.72322 R13 2.32526 0.00266 0.00650 -0.00807 -0.00157 2.32369 R14 1.95817 0.05243 0.04024 0.00093 0.04117 1.99934 R15 2.67380 -0.00113 0.00067 -0.00355 -0.00288 2.67092 R16 2.54415 -0.01081 -0.00731 -0.00185 -0.00907 2.53508 R17 2.68620 -0.01060 -0.00751 -0.00317 -0.01077 2.67543 R18 2.69083 -0.00470 -0.00152 -0.00539 -0.00699 2.68384 R19 2.44788 0.04689 0.02784 0.00242 0.03026 2.47814 R20 1.74612 0.05132 0.03775 -0.00955 0.02820 1.77432 R21 2.83457 0.09451 0.05033 0.00173 0.05207 2.88663 R22 1.74491 0.04905 0.03656 -0.00988 0.02668 1.77159 R23 2.83696 0.09351 0.04972 0.00229 0.05201 2.88897 R24 1.74361 0.04918 0.03638 -0.00947 0.02690 1.77051 R25 2.77456 0.03147 0.02178 -0.00720 0.01458 2.78914 R26 2.85345 0.07636 0.04130 0.00432 0.04562 2.89907 A1 1.92112 0.00021 0.00031 -0.00134 -0.00102 1.92010 A2 1.91703 0.00123 0.00103 0.00073 0.00176 1.91879 A3 1.97452 -0.00348 -0.00230 -0.00550 -0.00779 1.96673 A4 1.89449 -0.00216 -0.00160 -0.00724 -0.00884 1.88565 A5 1.87744 0.00233 0.00142 0.00700 0.00843 1.88587 A6 1.87697 0.00190 0.00113 0.00638 0.00752 1.88449 A7 2.12491 0.00941 0.00672 0.00936 0.01599 2.14090 A8 2.12158 -0.00521 -0.00326 -0.00784 -0.01107 2.11051 A9 2.03662 -0.00420 -0.00345 -0.00146 -0.00487 2.03174 A10 1.97271 -0.01013 -0.00567 -0.02169 -0.02744 1.94528 A11 1.88135 0.00475 0.00260 0.01269 0.01509 1.89644 A12 1.95059 0.00181 0.00032 0.00649 0.00662 1.95721 A13 1.91327 -0.00006 0.00001 -0.00866 -0.00861 1.90467 A14 1.91114 0.00340 0.00273 -0.00332 -0.00064 1.91050 A15 1.82877 0.00109 0.00049 0.01743 0.01774 1.84652 A16 2.15219 -0.00054 -0.00038 -0.00051 -0.00234 2.14985 A17 2.11276 -0.00857 -0.00571 -0.01769 -0.02484 2.08792 A18 2.01822 0.00914 0.00613 0.01868 0.02335 2.04157 A19 2.17710 -0.01086 -0.00683 -0.01337 -0.02028 2.15682 A20 2.02899 0.00265 0.00073 0.00645 0.00710 2.03610 A21 2.07703 0.00822 0.00610 0.00719 0.01313 2.09016 A22 2.03975 0.00709 0.00501 0.00674 0.01188 2.05163 A23 2.05177 0.00003 0.00023 -0.00072 -0.00075 2.05102 A24 2.19149 -0.00712 -0.00524 -0.00605 -0.01117 2.18031 A25 2.12620 0.00221 0.00056 0.00490 0.00562 2.13183 A26 2.08108 0.00026 0.00103 -0.00344 -0.00225 2.07884 A27 2.07589 -0.00248 -0.00160 -0.00146 -0.00338 2.07251 A28 2.09067 -0.00342 -0.00321 0.00140 -0.00223 2.08844 A29 2.05322 0.00203 0.00293 -0.00382 -0.00098 2.05224 A30 2.13893 0.00144 0.00032 0.00331 0.00354 2.14248 A31 2.14392 -0.01165 -0.00817 -0.01299 -0.02113 2.12278 A32 2.09642 -0.02601 -0.01394 -0.07043 -0.08437 2.01205 A33 2.10113 -0.00804 -0.00017 -0.04223 -0.04240 2.05872 A34 2.10255 -0.01143 -0.00281 -0.04734 -0.05015 2.05241 A35 2.22845 -0.00858 -0.00012 -0.02903 -0.02915 2.19931 A36 1.88203 -0.01181 -0.00663 -0.03608 -0.04579 1.83624 A37 1.91908 0.01742 0.01244 0.03730 0.05028 1.96936 A38 1.91384 -0.01951 -0.01392 -0.03917 -0.05572 1.85812 A39 1.91551 0.01704 0.01237 0.03712 0.04988 1.96539 A40 1.88089 -0.01392 -0.00953 -0.03437 -0.04684 1.83404 A41 1.95087 0.00939 0.00513 0.03135 0.03723 1.98810 D1 -2.13838 -0.00037 -0.00021 0.00780 0.00753 -2.13085 D2 1.01500 -0.00139 -0.00091 -0.01909 -0.01995 0.99505 D3 2.05981 0.00140 0.00093 0.01709 0.01796 2.07777 D4 -1.06999 0.00038 0.00022 -0.00980 -0.00952 -1.07951 D5 -0.03753 0.00042 0.00029 0.01210 0.01233 -0.02520 D6 3.11585 -0.00060 -0.00042 -0.01479 -0.01515 3.10070 D7 -3.07649 -0.00044 -0.00032 -0.01259 -0.01291 -3.08940 D8 0.04591 -0.00053 -0.00034 -0.01468 -0.01504 0.03086 D9 0.05149 -0.00030 -0.00025 -0.00752 -0.00776 0.04374 D10 -3.10930 -0.00039 -0.00027 -0.00962 -0.00989 -3.11919 D11 0.00135 -0.00045 -0.00029 -0.00881 -0.00905 -0.00770 D12 -3.12726 -0.00057 -0.00035 -0.01358 -0.01393 -3.14119 D13 -1.13026 0.00021 0.00034 -0.01742 -0.01704 -1.14730 D14 2.03225 0.00019 0.00028 -0.01522 -0.01488 2.01737 D15 0.98697 -0.00300 -0.00144 -0.03328 -0.03485 0.95212 D16 -2.13370 -0.00302 -0.00150 -0.03108 -0.03270 -2.16640 D17 2.98748 0.00207 0.00084 -0.00140 -0.00049 2.98699 D18 -0.13319 0.00205 0.00077 0.00080 0.00167 -0.13153 D19 -3.00252 -0.00012 -0.00011 -0.00927 -0.00933 -3.01184 D20 1.18158 0.00057 0.00034 -0.00501 -0.00481 1.17677 D21 -0.81562 -0.00258 -0.00175 -0.01925 -0.02091 -0.83652 D22 -2.47056 -0.00923 -0.00674 -0.15812 -0.16482 -2.63538 D23 0.67556 -0.00934 -0.00685 -0.15761 -0.16439 0.51117 D24 0.66491 -0.00319 -0.00219 -0.05937 -0.06163 0.60328 D25 -2.47216 -0.00330 -0.00230 -0.05885 -0.06120 -2.53336 D26 -3.14076 0.00007 0.00002 0.00404 0.00418 -3.13658 D27 -0.02737 0.00205 0.00141 0.03850 0.03994 0.01257 D28 -0.01126 0.00108 0.00071 0.03161 0.03242 0.02116 D29 3.10214 0.00306 0.00209 0.06606 0.06818 -3.11287 D30 3.11129 0.00106 0.00073 0.02540 0.02645 3.13775 D31 -0.01922 0.00024 0.00017 0.00028 0.00032 -0.01890 D32 3.07239 0.00176 0.00110 0.04598 0.04711 3.11950 D33 -0.07372 0.00187 0.00122 0.04546 0.04669 -0.02703 D34 -0.09025 0.00185 0.00121 0.04385 0.04509 -0.04516 D35 3.04683 0.00196 0.00133 0.04333 0.04467 3.09149 D36 -3.08799 -0.00197 -0.00126 -0.05484 -0.05604 3.13915 D37 0.08324 -0.00405 -0.00276 -0.09093 -0.09365 -0.01041 D38 0.05800 -0.00208 -0.00137 -0.05435 -0.05565 0.00235 D39 -3.05396 -0.00417 -0.00287 -0.09044 -0.09326 3.13597 D40 -3.07502 -0.00616 -0.00407 -0.07909 -0.08319 3.12498 D41 0.03754 -0.00421 -0.00271 -0.04366 -0.04634 -0.00880 D42 -3.05249 -0.01817 -0.01300 -0.03864 -0.04992 -3.10241 D43 -0.96449 0.00540 0.00504 0.00611 0.01135 -0.95314 D44 1.18722 0.01573 0.01069 0.04408 0.05285 1.24008 D45 1.39721 0.02097 0.01540 0.04565 0.05955 1.45676 D46 -0.69305 -0.00283 -0.00268 0.00077 -0.00200 -0.69505 D47 -2.82124 -0.01587 -0.01056 -0.03843 -0.04739 -2.86862 D48 -3.11099 -0.01534 -0.01009 -0.04028 -0.04848 3.12371 D49 1.12800 0.01720 0.01187 0.04345 0.05349 1.18149 D50 -0.97813 -0.00049 -0.00040 0.00091 0.00045 -0.97768 Item Value Threshold Converged? Maximum Force 0.094511 0.002500 NO RMS Force 0.020002 0.001667 NO Maximum Displacement 0.435644 0.010000 NO RMS Displacement 0.081444 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.673959 0.000000 3 C 5.786668 2.487038 0.000000 4 C 5.028951 3.752742 3.044638 0.000000 5 C 1.493950 2.340846 4.299537 3.760669 0.000000 6 C 4.291881 1.402648 1.505039 2.500427 2.800544 7 C 3.847381 2.409704 2.590214 1.441066 2.449761 8 C 2.562255 2.747004 3.860907 2.466771 1.413392 9 N 2.414541 1.339769 3.744529 4.223458 1.341506 10 O 2.848101 4.056116 4.982640 2.835104 2.331078 11 O 8.434487 5.139561 3.803714 6.075965 7.098555 12 O 8.477573 5.320080 3.122184 4.760773 7.018456 13 O 5.308324 4.728267 4.201773 1.229645 4.263439 14 O 8.698236 5.072472 3.177329 5.949363 7.261985 15 O 6.412796 2.998493 1.391648 3.955659 4.974711 16 P 7.944295 4.491713 2.607807 5.075330 6.507771 17 H 1.093565 3.974684 6.215579 5.687947 2.132144 18 H 1.094120 3.996385 6.194092 5.665548 2.131620 19 H 1.092094 4.497601 6.362728 5.064064 2.164030 20 H 4.460356 1.062790 2.678907 4.639832 3.273445 21 H 6.144859 2.720589 1.097148 3.834235 4.707408 22 H 6.362105 3.412777 1.093763 2.632745 4.874587 23 H 5.894446 4.164669 2.846067 1.058004 4.567398 24 H 3.786956 4.572214 5.042163 2.420119 3.165271 25 H 8.427972 5.115963 4.149014 6.609583 7.157549 26 H 9.397722 6.204409 3.933162 5.519389 7.931780 6 7 8 9 10 6 C 0.000000 7 C 1.415775 0.000000 8 C 2.440387 1.420227 0.000000 9 N 2.406432 2.782985 2.383163 0.000000 10 O 3.659868 2.398351 1.311375 3.553942 0.000000 11 O 4.781407 5.794249 6.891615 6.303893 7.960420 12 O 4.365588 5.025983 6.368771 6.543576 7.248771 13 O 3.588222 2.351190 2.870286 4.983957 2.696601 14 O 4.585879 5.739030 6.997757 6.405666 8.129518 15 O 2.394599 3.507420 4.680956 4.265601 5.814458 16 P 3.877948 4.904262 6.153744 5.775741 7.227941 17 H 4.756923 4.466831 3.278714 2.693194 3.612710 18 H 4.752374 4.452301 3.261365 2.725371 3.589519 19 H 4.861754 4.114489 2.702311 3.346967 2.449773 20 H 2.151529 3.387000 3.808402 2.047240 5.115987 21 H 2.127300 3.300353 4.449216 3.991118 5.611293 22 H 2.168461 2.735446 4.139038 4.561181 5.067817 23 H 2.802024 2.168768 3.362680 4.851746 3.790934 24 H 3.900864 2.504721 1.911282 4.286730 0.938931 25 H 5.012256 6.141336 7.134792 6.233092 8.270215 26 H 5.245465 5.888423 7.253409 7.449269 8.101805 11 12 13 14 15 11 O 0.000000 12 O 2.428123 0.000000 13 O 6.868041 5.498165 0.000000 14 O 2.502354 2.500094 6.989941 0.000000 15 O 2.452571 2.431313 4.952284 2.523364 0.000000 16 P 1.527540 1.528778 5.998813 1.475949 1.534119 17 H 8.426161 8.741921 5.934914 8.950153 6.627535 18 H 9.004091 9.069822 6.054842 9.040005 6.914394 19 H 9.098030 8.941696 5.105099 9.394264 7.050097 20 H 4.766391 5.311778 5.671634 4.617496 2.891204 21 H 4.222010 3.681255 5.047680 2.982482 2.034973 22 H 4.163725 2.783981 3.742883 3.389949 2.036514 23 H 5.946430 4.318192 1.952326 5.475385 3.859130 24 H 8.009592 7.039649 1.974106 8.143084 5.900100 25 H 0.937483 3.303211 7.449178 2.771665 2.797776 26 H 2.858284 0.936915 6.213880 2.685123 3.291103 16 17 18 19 20 16 P 0.000000 17 H 8.129936 0.000000 18 H 8.441052 1.770322 0.000000 19 H 8.571129 1.768823 1.768384 0.000000 20 H 4.224692 4.623736 4.658094 5.379995 0.000000 21 H 2.943807 6.621796 6.371268 6.802876 2.641767 22 H 2.820254 6.881755 6.810470 6.791610 3.742467 23 H 4.765104 6.591204 6.427360 5.986809 4.914116 24 H 7.213888 4.527650 4.506537 3.340856 5.630539 25 H 2.134225 8.342128 8.941542 9.174201 4.580536 26 H 2.131175 9.675923 9.973927 9.852289 6.148089 21 22 23 24 25 21 H 0.000000 22 H 1.747409 0.000000 23 H 3.505335 2.115166 0.000000 24 H 5.733543 4.925617 3.339969 0.000000 25 H 4.433495 4.698642 6.543794 8.418375 0.000000 26 H 4.357444 3.505828 4.973633 7.844121 3.726350 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.519441 -1.641097 0.406392 2 6 0 -0.930594 -1.636037 -0.379818 3 6 0 0.879212 -0.006917 -0.885714 4 6 0 -1.244368 2.103249 -0.331251 5 6 0 -3.158671 -1.104529 0.102608 6 6 0 -0.546345 -0.292089 -0.496345 7 6 0 -1.535907 0.693555 -0.264627 8 6 0 -2.859127 0.275209 0.037231 9 7 0 -2.186427 -2.007116 -0.096686 10 8 0 -3.834356 1.120082 0.271375 11 8 0 3.810978 -0.782600 1.410218 12 8 0 3.410317 1.356019 0.332459 13 8 0 -1.852372 2.947826 0.323765 14 8 0 3.990088 -0.623255 -1.080627 15 8 0 1.769087 -0.422657 0.100170 16 15 0 3.279097 -0.152812 0.124197 17 1 0 -4.479097 -2.285956 1.288669 18 1 0 -4.880674 -2.240133 -0.434895 19 1 0 -5.250354 -0.852327 0.596856 20 1 0 -0.226859 -2.419607 -0.522284 21 1 0 1.101563 -0.539791 -1.818633 22 1 0 1.043466 1.052671 -1.101608 23 1 0 -0.535596 2.458246 -1.031960 24 1 0 -3.596522 2.027590 0.233211 25 1 0 3.841897 -1.718180 1.461283 26 1 0 4.242212 1.748097 0.153475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9656746 0.2349463 0.2017197 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.4424396349 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.35122146 A.U. after 13 cycles Convg = 0.9356D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.065808804 RMS 0.013455632 Step number 3 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00848 0.01028 0.01396 0.01561 0.01627 Eigenvalues --- 0.01875 0.01885 0.01982 0.02028 0.02149 Eigenvalues --- 0.02216 0.02382 0.02435 0.03441 0.05248 Eigenvalues --- 0.05494 0.05519 0.06277 0.07244 0.07487 Eigenvalues --- 0.07566 0.12015 0.14214 0.14459 0.14846 Eigenvalues --- 0.15098 0.15848 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.16365 0.21888 Eigenvalues --- 0.21999 0.22064 0.22115 0.23337 0.24489 Eigenvalues --- 0.24994 0.24997 0.24998 0.25000 0.25056 Eigenvalues --- 0.25272 0.33078 0.34264 0.34527 0.34660 Eigenvalues --- 0.34676 0.34708 0.34808 0.39606 0.39887 Eigenvalues --- 0.41949 0.43320 0.44107 0.47066 0.50747 Eigenvalues --- 0.52385 0.53750 0.54778 0.70791 0.76963 Eigenvalues --- 0.77306 0.78999 0.84202 0.94071 0.94660 Eigenvalues --- 0.99821 1.014931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.652 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.93342 -1.93342 Cosine: 0.652 > 0.500 Length: 1.530 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.08424262 RMS(Int)= 0.01392552 Iteration 2 RMS(Cart)= 0.01635792 RMS(Int)= 0.00127522 Iteration 3 RMS(Cart)= 0.00080934 RMS(Int)= 0.00100645 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00100645 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100645 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82316 0.00600 0.00976 0.00196 0.01172 2.83487 R2 2.06654 0.00104 0.00167 -0.00002 0.00165 2.06819 R3 2.06759 0.00118 0.00175 0.00027 0.00202 2.06961 R4 2.06376 -0.00007 0.00029 -0.00144 -0.00115 2.06261 R5 2.65062 -0.00632 -0.00763 -0.00329 -0.01085 2.63977 R6 2.53180 -0.00360 -0.00614 0.00400 -0.00194 2.52985 R7 2.00838 0.01810 0.02087 0.00237 0.02325 2.03163 R8 2.84411 0.00439 0.00611 -0.00016 0.00595 2.85007 R9 2.62983 0.02895 0.02629 0.01239 0.03867 2.66851 R10 2.07331 0.00060 0.00070 -0.00112 -0.00041 2.07289 R11 2.06691 0.00087 0.00089 -0.00197 -0.00108 2.06583 R12 2.72322 0.02194 0.02691 0.00110 0.02801 2.75123 R13 2.32369 0.00325 -0.00121 0.00160 0.00038 2.32408 R14 1.99934 0.03320 0.03175 0.00568 0.03743 2.03676 R15 2.67092 0.00094 -0.00222 0.00392 0.00164 2.67256 R16 2.53508 -0.00652 -0.00699 -0.00065 -0.00751 2.52757 R17 2.67543 -0.00398 -0.00831 0.00631 -0.00213 2.67330 R18 2.68384 -0.00193 -0.00539 0.00178 -0.00379 2.68005 R19 2.47814 0.02922 0.02334 0.00410 0.02744 2.50558 R20 1.77432 0.03829 0.02175 0.01303 0.03477 1.80910 R21 2.88663 0.06557 0.04015 0.01527 0.05543 2.94206 R22 1.77159 0.03289 0.02058 0.00678 0.02736 1.79894 R23 2.88897 0.06581 0.04011 0.01635 0.05646 2.94544 R24 1.77051 0.03316 0.02075 0.00711 0.02785 1.79837 R25 2.78914 0.01294 0.01125 -0.00591 0.00534 2.79448 R26 2.89907 0.05381 0.03518 0.01446 0.04964 2.94870 A1 1.92010 0.00003 -0.00079 -0.00107 -0.00187 1.91823 A2 1.91879 0.00073 0.00136 -0.00038 0.00098 1.91977 A3 1.96673 -0.00226 -0.00601 -0.00126 -0.00726 1.95947 A4 1.88565 -0.00138 -0.00682 -0.00180 -0.00863 1.87702 A5 1.88587 0.00163 0.00650 0.00268 0.00918 1.89505 A6 1.88449 0.00129 0.00580 0.00189 0.00770 1.89219 A7 2.14090 0.00560 0.01233 0.00021 0.01237 2.15328 A8 2.11051 -0.00328 -0.00854 -0.00184 -0.01030 2.10022 A9 2.03174 -0.00232 -0.00376 0.00159 -0.00208 2.02966 A10 1.94528 -0.00680 -0.02116 -0.00647 -0.02779 1.91749 A11 1.89644 0.00271 0.01164 0.00148 0.01287 1.90931 A12 1.95721 0.00112 0.00511 -0.00092 0.00377 1.96098 A13 1.90467 0.00066 -0.00664 0.00642 -0.00012 1.90454 A14 1.91050 0.00195 -0.00049 -0.00459 -0.00525 1.90525 A15 1.84652 0.00079 0.01368 0.00503 0.01844 1.86496 A16 2.14985 0.00118 -0.00181 0.01237 0.00605 2.15591 A17 2.08792 -0.00545 -0.01916 0.00521 -0.01846 2.06946 A18 2.04157 0.00432 0.01801 0.00126 0.01475 2.05632 A19 2.15682 -0.00708 -0.01564 -0.00374 -0.01930 2.13752 A20 2.03610 0.00204 0.00548 0.00303 0.00858 2.04468 A21 2.09016 0.00503 0.01013 0.00093 0.01063 2.10079 A22 2.05163 0.00360 0.00916 -0.00252 0.00687 2.05850 A23 2.05102 0.00028 -0.00058 0.00118 0.00012 2.05114 A24 2.18031 -0.00388 -0.00862 0.00149 -0.00689 2.17342 A25 2.13183 0.00300 0.00434 0.00837 0.01286 2.14469 A26 2.07884 -0.00123 -0.00173 -0.00708 -0.00862 2.07022 A27 2.07251 -0.00177 -0.00261 -0.00143 -0.00495 2.06756 A28 2.08844 -0.00231 -0.00172 -0.00074 -0.00326 2.08518 A29 2.05224 0.00304 -0.00075 0.00794 0.00736 2.05960 A30 2.14248 -0.00074 0.00273 -0.00700 -0.00409 2.13839 A31 2.12278 -0.00683 -0.01630 -0.00038 -0.01681 2.10597 A32 2.01205 -0.01835 -0.06506 -0.02630 -0.09136 1.92069 A33 2.05872 -0.00568 -0.03270 -0.01169 -0.04439 2.01433 A34 2.05241 -0.00748 -0.03868 -0.01014 -0.04882 2.00359 A35 2.19931 -0.00843 -0.02248 -0.01912 -0.04160 2.15770 A36 1.83624 -0.00669 -0.03531 0.00704 -0.03151 1.80473 A37 1.96936 0.00976 0.03878 -0.00505 0.03433 2.00369 A38 1.85812 -0.01238 -0.04297 0.00092 -0.04478 1.81334 A39 1.96539 0.00899 0.03847 -0.00712 0.03174 1.99713 A40 1.83404 -0.00802 -0.03613 0.00767 -0.03161 1.80244 A41 1.98810 0.00544 0.02871 -0.00171 0.02775 2.01585 D1 -2.13085 -0.00043 0.00581 -0.00779 -0.00199 -2.13284 D2 0.99505 -0.00077 -0.01538 0.00786 -0.00750 0.98755 D3 2.07777 0.00080 0.01385 -0.00468 0.00915 2.08692 D4 -1.07951 0.00045 -0.00734 0.01097 0.00363 -1.07588 D5 -0.02520 0.00015 0.00951 -0.00598 0.00352 -0.02168 D6 3.10070 -0.00020 -0.01168 0.00967 -0.00199 3.09871 D7 -3.08940 -0.00017 -0.00995 0.00176 -0.00808 -3.09748 D8 0.03086 -0.00013 -0.01160 0.00906 -0.00249 0.02837 D9 0.04374 -0.00019 -0.00598 -0.00276 -0.00871 0.03502 D10 -3.11919 -0.00015 -0.00763 0.00453 -0.00312 -3.12231 D11 -0.00770 -0.00052 -0.00698 -0.01548 -0.02252 -0.03022 D12 -3.14119 -0.00050 -0.01074 -0.01113 -0.02187 3.12012 D13 -1.14730 -0.00024 -0.01314 -0.02032 -0.03340 -1.18070 D14 2.01737 -0.00035 -0.01148 -0.02820 -0.03953 1.97784 D15 0.95212 -0.00187 -0.02688 -0.01540 -0.04251 0.90961 D16 -2.16640 -0.00198 -0.02522 -0.02327 -0.04864 -2.21503 D17 2.98699 0.00144 -0.00038 -0.00884 -0.00917 2.97782 D18 -0.13153 0.00134 0.00129 -0.01672 -0.01530 -0.14682 D19 -3.01184 -0.00020 -0.00719 -0.00959 -0.01682 -3.02866 D20 1.17677 0.00026 -0.00371 -0.01158 -0.01546 1.16131 D21 -0.83652 -0.00214 -0.01612 -0.01862 -0.03454 -0.87107 D22 -2.63538 -0.00592 -0.12711 -0.02953 -0.15682 -2.79220 D23 0.51117 -0.00541 -0.12678 0.00645 -0.12037 0.39080 D24 0.60328 -0.00685 -0.04753 -0.26657 -0.31406 0.28922 D25 -2.53336 -0.00635 -0.04720 -0.23059 -0.27761 -2.81097 D26 -3.13658 0.00070 0.00322 0.03913 0.04248 -3.09411 D27 0.01257 0.00133 0.03080 0.01045 0.04139 0.05396 D28 0.02116 0.00108 0.02500 0.02301 0.04819 0.06936 D29 -3.11287 0.00172 0.05258 -0.00568 0.04710 -3.06576 D30 3.13775 0.00047 0.02040 -0.01599 0.00473 -3.14070 D31 -0.01890 0.00003 0.00024 -0.00103 -0.00094 -0.01985 D32 3.11950 0.00180 0.03633 0.04878 0.08544 -3.07825 D33 -0.02703 0.00130 0.03600 0.01292 0.04904 0.02201 D34 -0.04516 0.00195 0.03477 0.05662 0.09163 0.04647 D35 3.09149 0.00145 0.03445 0.02075 0.05522 -3.13647 D36 3.13915 -0.00214 -0.04322 -0.06329 -0.10609 3.03306 D37 -0.01041 -0.00279 -0.07222 -0.03299 -0.10490 -0.11531 D38 0.00235 -0.00166 -0.04292 -0.02858 -0.07133 -0.06898 D39 3.13597 -0.00232 -0.07192 0.00172 -0.07014 3.06583 D40 3.12498 -0.00514 -0.06416 -0.04467 -0.10889 3.01609 D41 -0.00880 -0.00447 -0.03574 -0.07435 -0.11002 -0.11882 D42 -3.10241 -0.00877 -0.03850 0.01447 -0.02198 -3.12440 D43 -0.95314 0.00368 0.00875 0.00740 0.01635 -0.93679 D44 1.24008 0.00806 0.04076 0.00253 0.04105 1.28112 D45 1.45676 0.01163 0.04592 0.00185 0.04601 1.50277 D46 -0.69505 -0.00131 -0.00154 0.00760 0.00600 -0.68905 D47 -2.86862 -0.00806 -0.03655 0.00880 -0.02593 -2.89455 D48 3.12371 -0.00711 -0.03739 0.01052 -0.02468 3.09904 D49 1.18149 0.00875 0.04125 -0.00097 0.03817 1.21966 D50 -0.97768 -0.00020 0.00035 0.00358 0.00383 -0.97385 Item Value Threshold Converged? Maximum Force 0.065809 0.002500 NO RMS Force 0.013456 0.001667 NO Maximum Displacement 0.501029 0.010000 NO RMS Displacement 0.086586 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.674025 0.000000 3 C 5.787804 2.490077 0.000000 4 C 5.022718 3.765423 3.060519 0.000000 5 C 1.500151 2.325426 4.292496 3.765832 0.000000 6 C 4.288137 1.396907 1.508190 2.521340 2.789570 7 C 3.841796 2.403926 2.587376 1.455889 2.446454 8 C 2.555122 2.736184 3.856435 2.471574 1.414260 9 N 2.422965 1.338741 3.750642 4.243491 1.337532 10 O 2.844593 4.058654 4.987803 2.836149 2.349289 11 O 8.404054 5.165401 3.820436 6.087021 7.060212 12 O 8.443602 5.327300 3.122187 4.749323 6.980446 13 O 5.285608 4.763788 4.247901 1.229848 4.266602 14 O 8.723085 5.104539 3.205338 5.992101 7.275028 15 O 6.387802 3.003927 1.412114 3.977285 4.940848 16 P 7.946764 4.517091 2.620945 5.107931 6.500219 17 H 1.094438 3.977609 6.221368 5.714310 2.136886 18 H 1.095188 4.004697 6.203552 5.638109 2.138564 19 H 1.091485 4.484264 6.345281 5.033527 2.163980 20 H 4.477190 1.075092 2.677609 4.660228 3.271924 21 H 6.168284 2.722376 1.096929 3.856229 4.720356 22 H 6.361842 3.414096 1.093190 2.642608 4.870325 23 H 5.940250 4.135308 2.752316 1.077809 4.602933 24 H 3.794954 4.510193 4.961412 2.345400 3.157526 25 H 8.393298 5.131343 4.155649 6.621937 7.112421 26 H 9.379802 6.219500 3.939745 5.525568 7.909754 6 7 8 9 10 6 C 0.000000 7 C 1.414649 0.000000 8 C 2.434113 1.418222 0.000000 9 N 2.408536 2.790578 2.387812 0.000000 10 O 3.665884 2.406487 1.325896 3.571660 0.000000 11 O 4.781911 5.758329 6.823403 6.313976 7.855587 12 O 4.356022 4.983927 6.307420 6.543902 7.161236 13 O 3.630381 2.368527 2.856787 5.017399 2.634466 14 O 4.613419 5.758006 7.009315 6.434285 8.142390 15 O 2.390823 3.482951 4.635593 4.261583 5.759070 16 P 3.890941 4.899400 6.132331 5.796170 7.192714 17 H 4.760293 4.475031 3.273988 2.700464 3.598701 18 H 4.752387 4.443361 3.260730 2.736314 3.604336 19 H 4.841576 4.090434 2.679428 3.348150 2.423218 20 H 2.150370 3.389582 3.809960 2.055005 5.130564 21 H 2.139316 3.321022 4.478676 4.000782 5.664967 22 H 2.173460 2.734844 4.139007 4.568140 5.077650 23 H 2.766926 2.186823 3.420636 4.863788 3.890313 24 H 3.830088 2.437738 1.882743 4.261942 0.957333 25 H 5.004154 6.103346 7.064253 6.232418 8.167615 26 H 5.248276 5.865765 7.213026 7.460011 8.038507 11 12 13 14 15 11 O 0.000000 12 O 2.445047 0.000000 13 O 6.954548 5.551675 0.000000 14 O 2.557773 2.553919 7.078727 0.000000 15 O 2.454705 2.445592 5.029457 2.570665 0.000000 16 P 1.556870 1.558658 6.096737 1.478773 1.560386 17 H 8.397177 8.720655 5.974096 8.969428 6.603440 18 H 9.007431 9.053299 5.988795 9.087077 6.911043 19 H 9.027906 8.871139 5.043912 9.397986 6.998298 20 H 4.816114 5.333762 5.723363 4.639917 2.906446 21 H 4.239148 3.683649 5.081705 2.994353 2.052358 22 H 4.164586 2.765486 3.776612 3.415541 2.050023 23 H 5.776819 4.120801 1.977724 5.374256 3.732646 24 H 7.769068 6.825684 1.810523 8.055666 5.734647 25 H 0.951959 3.325465 7.537556 2.803535 2.786749 26 H 2.870249 0.951655 6.283322 2.713842 3.310760 16 17 18 19 20 16 P 0.000000 17 H 8.136404 0.000000 18 H 8.463427 1.766324 0.000000 19 H 8.545252 1.774912 1.773692 0.000000 20 H 4.252786 4.638927 4.686644 5.384992 0.000000 21 H 2.938748 6.637932 6.406482 6.816206 2.619228 22 H 2.823118 6.889352 6.814391 6.771993 3.740323 23 H 4.622731 6.634801 6.474992 6.030276 4.869547 24 H 7.060842 4.508967 4.548359 3.351358 5.576508 25 H 2.145247 8.304107 8.943114 9.103562 4.616986 26 H 2.139925 9.669216 9.972177 9.800003 6.171344 21 22 23 24 25 21 H 0.000000 22 H 1.758885 0.000000 23 H 3.458914 2.001967 0.000000 24 H 5.721087 4.852582 3.388845 0.000000 25 H 4.435475 4.694804 6.384390 8.186160 0.000000 26 H 4.360278 3.499520 4.799921 7.658555 3.743424 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.513885 -1.634366 0.402585 2 6 0 -0.938799 -1.641735 -0.444272 3 6 0 0.884168 -0.010742 -0.910257 4 6 0 -1.260713 2.109507 -0.389866 5 6 0 -3.139494 -1.118038 0.094513 6 6 0 -0.544631 -0.304132 -0.526729 7 6 0 -1.522824 0.683077 -0.262554 8 6 0 -2.829095 0.261739 0.094494 9 7 0 -2.190125 -2.024669 -0.161832 10 8 0 -3.783581 1.114624 0.440246 11 8 0 3.775506 -0.757419 1.472675 12 8 0 3.372199 1.382647 0.361048 13 8 0 -1.941757 2.976550 0.155058 14 8 0 4.025151 -0.629612 -1.069676 15 8 0 1.753817 -0.434728 0.118340 16 15 0 3.288977 -0.155305 0.121900 17 1 0 -4.471450 -2.323184 1.252011 18 1 0 -4.905558 -2.191554 -0.455069 19 1 0 -5.213681 -0.831298 0.640716 20 1 0 -0.227799 -2.429040 -0.618782 21 1 0 1.131123 -0.548348 -1.833970 22 1 0 1.052140 1.051377 -1.107114 23 1 0 -0.393740 2.426656 -0.946146 24 1 0 -3.423964 1.999130 0.509612 25 1 0 3.805873 -1.708209 1.508764 26 1 0 4.224240 1.768374 0.185300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9463106 0.2352563 0.2020809 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1258.9850338294 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.37592231 A.U. after 14 cycles Convg = 0.7131D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039719703 RMS 0.007806692 Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.25D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00842 0.01028 0.01389 0.01556 0.01725 Eigenvalues --- 0.01815 0.01891 0.01932 0.02030 0.02168 Eigenvalues --- 0.02223 0.02433 0.02933 0.03930 0.05246 Eigenvalues --- 0.05487 0.05514 0.06510 0.07273 0.07437 Eigenvalues --- 0.07597 0.11878 0.14099 0.14247 0.14581 Eigenvalues --- 0.15326 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16099 0.17040 0.21770 Eigenvalues --- 0.21845 0.21894 0.22053 0.23240 0.24222 Eigenvalues --- 0.24974 0.24982 0.24996 0.25000 0.25054 Eigenvalues --- 0.25499 0.33077 0.34262 0.34534 0.34660 Eigenvalues --- 0.34676 0.34708 0.34807 0.39590 0.39892 Eigenvalues --- 0.41905 0.43332 0.44122 0.47471 0.50877 Eigenvalues --- 0.52411 0.53438 0.54197 0.67669 0.76965 Eigenvalues --- 0.77694 0.78874 0.84105 0.94015 0.94603 Eigenvalues --- 0.99820 1.018121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.750 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.83698 -0.83698 Cosine: 0.750 > 0.500 Length: 1.333 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.07337143 RMS(Int)= 0.04065047 Iteration 2 RMS(Cart)= 0.03323526 RMS(Int)= 0.01497866 Iteration 3 RMS(Cart)= 0.01831291 RMS(Int)= 0.00371334 Iteration 4 RMS(Cart)= 0.00100499 RMS(Int)= 0.00359787 Iteration 5 RMS(Cart)= 0.00000875 RMS(Int)= 0.00359786 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00359786 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83487 0.00288 0.00803 0.00537 0.01341 2.84828 R2 2.06819 0.00055 0.00113 0.00083 0.00196 2.07015 R3 2.06961 0.00051 0.00138 0.00059 0.00198 2.07158 R4 2.06261 -0.00009 -0.00079 -0.00119 -0.00198 2.06063 R5 2.63977 -0.00340 -0.00744 -0.00672 -0.01412 2.62565 R6 2.52985 -0.00007 -0.00133 0.00483 0.00354 2.53340 R7 2.03163 0.00906 0.01594 0.01063 0.02657 2.05820 R8 2.85007 0.00242 0.00408 0.00337 0.00745 2.85752 R9 2.66851 0.01769 0.02651 0.02945 0.05597 2.72447 R10 2.07289 -0.00010 -0.00028 -0.00239 -0.00268 2.07022 R11 2.06583 -0.00005 -0.00074 -0.00339 -0.00413 2.06170 R12 2.75123 0.00798 0.01920 0.00316 0.02236 2.77359 R13 2.32408 0.00412 0.00026 0.00406 0.00433 2.32840 R14 2.03676 0.01661 0.02566 0.01731 0.04296 2.07973 R15 2.67256 0.00130 0.00113 0.00439 0.00550 2.67806 R16 2.52757 -0.00403 -0.00515 -0.00578 -0.01091 2.51666 R17 2.67330 -0.00022 -0.00146 0.00742 0.00594 2.67924 R18 2.68005 -0.00029 -0.00260 0.00104 -0.00161 2.67844 R19 2.50558 0.01529 0.01881 0.01504 0.03386 2.53944 R20 1.80910 0.02638 0.02384 0.03261 0.05645 1.86554 R21 2.94206 0.03933 0.03800 0.03978 0.07778 3.01983 R22 1.79894 0.01790 0.01875 0.01633 0.03508 1.83402 R23 2.94544 0.03972 0.03871 0.04103 0.07974 3.02518 R24 1.79837 0.01808 0.01909 0.01675 0.03584 1.83421 R25 2.79448 0.00424 0.00366 -0.00269 0.00096 2.79544 R26 2.94870 0.03257 0.03403 0.03633 0.07036 3.01906 A1 1.91823 0.00026 -0.00128 0.00136 0.00008 1.91831 A2 1.91977 0.00016 0.00067 -0.00194 -0.00128 1.91850 A3 1.95947 -0.00125 -0.00498 -0.00486 -0.00983 1.94964 A4 1.87702 -0.00069 -0.00592 -0.00419 -0.01013 1.86689 A5 1.89505 0.00078 0.00629 0.00489 0.01119 1.90624 A6 1.89219 0.00078 0.00528 0.00485 0.01013 1.90232 A7 2.15328 0.00328 0.00848 0.00876 0.01726 2.17054 A8 2.10022 -0.00178 -0.00706 -0.00597 -0.01308 2.08714 A9 2.02966 -0.00150 -0.00143 -0.00268 -0.00416 2.02550 A10 1.91749 -0.00391 -0.01905 -0.01866 -0.03788 1.87961 A11 1.90931 0.00157 0.00882 0.00814 0.01657 1.92588 A12 1.96098 0.00122 0.00259 0.01067 0.01261 1.97359 A13 1.90454 0.00017 -0.00008 -0.00389 -0.00384 1.90071 A14 1.90525 0.00086 -0.00360 -0.00547 -0.00922 1.89604 A15 1.86496 0.00020 0.01264 0.00967 0.02186 1.88682 A16 2.15591 -0.00014 0.00415 0.00442 -0.01303 2.14288 A17 2.06946 -0.00185 -0.01265 0.00581 -0.02858 2.04088 A18 2.05632 0.00242 0.01011 0.01403 0.00141 2.05773 A19 2.13752 -0.00348 -0.01323 -0.00936 -0.02294 2.11458 A20 2.04468 0.00143 0.00588 0.00763 0.01313 2.05781 A21 2.10079 0.00205 0.00728 0.00273 0.00964 2.11043 A22 2.05850 0.00065 0.00471 -0.00459 -0.00052 2.05799 A23 2.05114 -0.00076 0.00008 -0.00431 -0.00488 2.04626 A24 2.17342 0.00012 -0.00472 0.00980 0.00442 2.17784 A25 2.14469 0.00358 0.00882 0.02079 0.02953 2.17422 A26 2.07022 -0.00286 -0.00591 -0.01966 -0.02565 2.04457 A27 2.06756 -0.00071 -0.00339 -0.00011 -0.00373 2.06382 A28 2.08518 -0.00083 -0.00223 0.00168 -0.00106 2.08413 A29 2.05960 0.00315 0.00504 0.01421 0.01882 2.07842 A30 2.13839 -0.00232 -0.00280 -0.01558 -0.01876 2.11963 A31 2.10597 -0.00302 -0.01153 -0.00541 -0.01684 2.08913 A32 1.92069 -0.00628 -0.06263 -0.02306 -0.08569 1.83500 A33 2.01433 -0.00333 -0.03043 -0.03074 -0.06117 1.95316 A34 2.00359 -0.00400 -0.03346 -0.03000 -0.06347 1.94012 A35 2.15770 -0.00691 -0.02852 -0.04213 -0.07065 2.08706 A36 1.80473 -0.00284 -0.02160 -0.00586 -0.02928 1.77545 A37 2.00369 0.00455 0.02353 0.01054 0.03439 2.03807 A38 1.81334 -0.00587 -0.03070 -0.01465 -0.04671 1.76664 A39 1.99713 0.00392 0.02176 0.00688 0.02877 2.02590 A40 1.80244 -0.00366 -0.02167 -0.00692 -0.03033 1.77210 A41 2.01585 0.00205 0.01902 0.00593 0.02539 2.04123 D1 -2.13284 -0.00047 -0.00136 -0.02811 -0.02942 -2.16226 D2 0.98755 -0.00013 -0.00514 0.02599 0.02082 1.00836 D3 2.08692 0.00012 0.00627 -0.02262 -0.01632 2.07060 D4 -1.07588 0.00046 0.00249 0.03148 0.03392 -1.04197 D5 -0.02168 -0.00014 0.00242 -0.02419 -0.02174 -0.04341 D6 3.09871 0.00020 -0.00137 0.02991 0.02850 3.12721 D7 -3.09748 -0.00047 -0.00554 -0.03956 -0.04476 3.14095 D8 0.02837 0.00007 -0.00171 0.02049 0.01894 0.04731 D9 0.03502 -0.00027 -0.00597 -0.02560 -0.03146 0.00356 D10 -3.12231 0.00027 -0.00214 0.03446 0.03223 -3.09008 D11 -0.03022 0.00005 -0.01544 0.00792 -0.00765 -0.03788 D12 3.12012 -0.00014 -0.01499 -0.00551 -0.02048 3.09965 D13 -1.18070 0.00003 -0.02290 -0.03076 -0.05350 -1.23420 D14 1.97784 -0.00054 -0.02710 -0.09526 -0.12236 1.85548 D15 0.90961 -0.00118 -0.02914 -0.04193 -0.07127 0.83834 D16 -2.21503 -0.00175 -0.03334 -0.10643 -0.14013 -2.35517 D17 2.97782 0.00087 -0.00628 -0.01783 -0.02383 2.95399 D18 -0.14682 0.00030 -0.01049 -0.08233 -0.09269 -0.23951 D19 -3.02866 -0.00065 -0.01153 -0.03515 -0.04681 -3.07548 D20 1.16131 -0.00030 -0.01060 -0.03138 -0.04219 1.11911 D21 -0.87107 -0.00112 -0.02368 -0.03772 -0.06104 -0.93210 D22 -2.79220 -0.00772 -0.10750 -0.39762 -0.50212 2.98887 D23 0.39080 -0.00812 -0.08252 -0.42679 -0.50639 -0.11559 D24 0.28922 0.00089 -0.21529 0.08935 -0.12887 0.16035 D25 -2.81097 0.00049 -0.19031 0.06018 -0.13314 -2.94411 D26 -3.09411 0.00014 0.02912 0.01285 0.04182 -3.05229 D27 0.05396 -0.00017 0.02837 -0.03994 -0.01220 0.04176 D28 0.06936 -0.00020 0.03304 -0.04300 -0.00995 0.05940 D29 -3.06576 -0.00051 0.03229 -0.09579 -0.06397 -3.12974 D30 -3.14070 -0.00030 0.00324 -0.04943 -0.04711 3.09538 D31 -0.01985 -0.00003 -0.00065 0.00332 0.00259 -0.01726 D32 -3.07825 -0.00055 0.05857 -0.08709 -0.02849 -3.10674 D33 0.02201 -0.00020 0.03362 -0.05841 -0.02466 -0.00266 D34 0.04647 0.00003 0.06281 -0.02285 0.03998 0.08645 D35 -3.13647 0.00039 0.03786 0.00584 0.04381 -3.09265 D36 3.03306 0.00087 -0.07273 0.09864 0.02626 3.05932 D37 -0.11531 0.00122 -0.07191 0.15403 0.08174 -0.03357 D38 -0.06898 0.00038 -0.04890 0.07024 0.02142 -0.04757 D39 3.06583 0.00073 -0.04808 0.12564 0.07690 -3.14046 D40 3.01609 0.00050 -0.07465 0.07941 0.00471 3.02080 D41 -0.11882 0.00017 -0.07542 0.02483 -0.05053 -0.16935 D42 -3.12440 -0.00324 -0.01507 0.01081 -0.00304 -3.12744 D43 -0.93679 0.00246 0.01121 0.02173 0.03312 -0.90368 D44 1.28112 0.00360 0.02814 0.02506 0.05180 1.33292 D45 1.50277 0.00558 0.03154 0.02600 0.05660 1.55937 D46 -0.68905 -0.00051 0.00411 0.01274 0.01681 -0.67224 D47 -2.89455 -0.00287 -0.01777 0.00604 -0.01075 -2.90530 D48 3.09904 -0.00246 -0.01692 0.00444 -0.01113 3.08790 D49 1.21966 0.00375 0.02617 0.01786 0.04276 1.26242 D50 -0.97385 0.00021 0.00263 0.01057 0.01312 -0.96072 Item Value Threshold Converged? Maximum Force 0.039720 0.002500 NO RMS Force 0.007807 0.001667 NO Maximum Displacement 0.558880 0.010000 NO RMS Displacement 0.094820 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.677831 0.000000 3 C 5.794093 2.486812 0.000000 4 C 5.004150 3.781996 3.115239 0.000000 5 C 1.507245 2.310824 4.291166 3.766757 0.000000 6 C 4.290112 1.389436 1.512134 2.554612 2.785014 7 C 3.837987 2.396691 2.596656 1.467723 2.447474 8 C 2.547629 2.724672 3.861181 2.461992 1.417169 9 N 2.433955 1.340617 3.756720 4.263992 1.331759 10 O 2.853013 4.067317 5.000723 2.792934 2.380266 11 O 8.385896 5.215907 3.849664 6.028567 7.020321 12 O 8.439468 5.349240 3.122862 4.713333 6.962684 13 O 5.171366 4.765042 4.343369 1.232139 4.203857 14 O 8.707567 5.089581 3.208691 6.049195 7.247178 15 O 6.346914 3.007338 1.441730 3.949450 4.883706 16 P 7.944135 4.534857 2.627730 5.114599 6.480013 17 H 1.095477 4.008658 6.252427 5.716264 2.143941 18 H 1.096234 3.994495 6.196741 5.616053 2.144645 19 H 1.090436 4.470584 6.330295 4.978556 2.162538 20 H 4.499178 1.089151 2.663617 4.689406 3.271366 21 H 6.199324 2.710179 1.095512 3.976040 4.746207 22 H 6.380478 3.412571 1.091005 2.728888 4.886864 23 H 5.956349 4.149840 2.773032 1.100544 4.627652 24 H 3.821943 4.458022 4.887443 2.201130 3.167250 25 H 8.362775 5.167186 4.170605 6.566960 7.057257 26 H 9.389935 6.236455 3.935542 5.528947 7.905873 6 7 8 9 10 6 C 0.000000 7 C 1.417792 0.000000 8 C 2.433367 1.417368 0.000000 9 N 2.414646 2.799902 2.391952 0.000000 10 O 3.676816 2.408750 1.343812 3.599441 0.000000 11 O 4.804516 5.707580 6.757095 6.333054 7.790002 12 O 4.363413 4.949535 6.272427 6.560085 7.125157 13 O 3.669643 2.372864 2.793680 4.992459 2.501913 14 O 4.613170 5.758597 6.996043 6.412884 8.143553 15 O 2.385435 3.428346 4.568134 4.242848 5.701056 16 P 3.903328 4.882008 6.107042 5.802837 7.177673 17 H 4.792001 4.493382 3.279506 2.724159 3.628071 18 H 4.735932 4.429394 3.250218 2.737426 3.599467 19 H 4.822707 4.062331 2.651717 3.349044 2.403909 20 H 2.147330 3.392235 3.812251 2.065448 5.153940 21 H 2.153730 3.376469 4.527076 4.010333 5.723933 22 H 2.184084 2.765363 4.166367 4.583775 5.108807 23 H 2.782306 2.197436 3.436211 4.897316 3.882022 24 H 3.764953 2.362011 1.863668 4.252721 0.987203 25 H 5.013838 6.046419 6.988496 6.233603 8.098539 26 H 5.260048 5.855669 7.202735 7.477412 8.033409 11 12 13 14 15 11 O 0.000000 12 O 2.481172 0.000000 13 O 7.137200 5.745206 0.000000 14 O 2.621389 2.613969 7.248600 0.000000 15 O 2.469752 2.477476 5.153879 2.623575 0.000000 16 P 1.598028 1.600855 6.287203 1.479283 1.597618 17 H 8.406337 8.757443 5.946653 8.966507 6.585149 18 H 9.007692 9.040881 5.801642 9.070106 6.877869 19 H 8.967164 8.831275 4.883032 9.364308 6.925731 20 H 4.901668 5.366384 5.749837 4.602785 2.932525 21 H 4.246469 3.663268 5.169371 2.951260 2.074144 22 H 4.169919 2.737297 3.905777 3.422982 2.067390 23 H 5.641103 3.976596 1.999597 5.392535 3.655962 24 H 7.599314 6.684547 1.632884 7.969284 5.583134 25 H 0.970523 3.363566 7.704496 2.825230 2.785512 26 H 2.900923 0.970622 6.514611 2.733191 3.343765 16 17 18 19 20 16 P 0.000000 17 H 8.160511 0.000000 18 H 8.460297 1.761424 0.000000 19 H 8.514356 1.782014 1.780147 0.000000 20 H 4.272089 4.685606 4.696333 5.391804 0.000000 21 H 2.903642 6.674837 6.429383 6.836089 2.559920 22 H 2.817404 6.935223 6.813154 6.770540 3.724044 23 H 4.556129 6.658878 6.499198 6.014423 4.888129 24 H 6.948693 4.556850 4.562567 3.376496 5.534918 25 H 2.157067 8.294644 8.935143 9.034487 4.687394 26 H 2.150968 9.719083 9.968164 9.780993 6.185579 21 22 23 24 25 21 H 0.000000 22 H 1.770129 0.000000 23 H 3.577708 2.044446 0.000000 24 H 5.701037 4.795903 3.276253 0.000000 25 H 4.421289 4.692088 6.264876 8.019421 0.000000 26 H 4.319424 3.476434 4.699226 7.554443 3.770336 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.490713 -1.647768 0.403265 2 6 0 -0.931792 -1.635409 -0.524296 3 6 0 0.901494 -0.007429 -0.940205 4 6 0 -1.263325 2.121526 -0.243197 5 6 0 -3.097108 -1.148671 0.119443 6 6 0 -0.534548 -0.304810 -0.571562 7 6 0 -1.495947 0.672721 -0.210618 8 6 0 -2.789233 0.233783 0.168430 9 7 0 -2.169670 -2.044915 -0.212500 10 8 0 -3.749767 1.104824 0.521268 11 8 0 3.761547 -0.688598 1.544956 12 8 0 3.365019 1.435415 0.325304 13 8 0 -2.163682 2.945641 -0.074798 14 8 0 4.037482 -0.675619 -1.061838 15 8 0 1.731802 -0.420485 0.163679 16 15 0 3.305474 -0.149945 0.111239 17 1 0 -4.465447 -2.383798 1.214246 18 1 0 -4.891627 -2.158595 -0.479940 19 1 0 -5.162424 -0.833893 0.677971 20 1 0 -0.210198 -2.420241 -0.746988 21 1 0 1.190544 -0.573035 -1.832778 22 1 0 1.082524 1.050520 -1.135815 23 1 0 -0.331583 2.466286 -0.716689 24 1 0 -3.292029 1.976090 0.598339 25 1 0 3.789508 -1.658241 1.575375 26 1 0 4.244141 1.785401 0.109063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9353706 0.2346700 0.2020131 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1253.7606859588 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.38217480 A.U. after 15 cycles Convg = 0.9262D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023033328 RMS 0.005370938 Step number 5 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.98D-01 RLast= 8.46D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00815 0.01028 0.01371 0.01520 0.01643 Eigenvalues --- 0.01839 0.01894 0.02031 0.02158 0.02184 Eigenvalues --- 0.02262 0.02435 0.03856 0.05237 0.05339 Eigenvalues --- 0.05463 0.05509 0.06786 0.07315 0.07350 Eigenvalues --- 0.07636 0.11738 0.13944 0.14061 0.14215 Eigenvalues --- 0.15104 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16019 0.16560 0.17731 0.21572 Eigenvalues --- 0.21600 0.21759 0.22524 0.23215 0.23898 Eigenvalues --- 0.24952 0.24978 0.24991 0.25009 0.25306 Eigenvalues --- 0.30692 0.33130 0.34254 0.34551 0.34663 Eigenvalues --- 0.34676 0.34707 0.34816 0.39626 0.39823 Eigenvalues --- 0.42266 0.43344 0.44164 0.46986 0.48913 Eigenvalues --- 0.51793 0.53015 0.53916 0.64132 0.76964 Eigenvalues --- 0.77641 0.78832 0.84055 0.93891 0.94571 Eigenvalues --- 0.99819 1.018141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.445 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08583390 RMS(Int)= 0.00592937 Iteration 2 RMS(Cart)= 0.00666868 RMS(Int)= 0.00214704 Iteration 3 RMS(Cart)= 0.00006168 RMS(Int)= 0.00214639 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00214639 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84828 -0.00062 0.00000 0.00350 0.00350 2.85178 R2 2.07015 0.00011 0.00000 0.00097 0.00097 2.07112 R3 2.07158 -0.00028 0.00000 0.00012 0.00012 2.07170 R4 2.06063 0.00018 0.00000 -0.00015 -0.00015 2.06047 R5 2.62565 -0.00098 0.00000 -0.00666 -0.00663 2.61902 R6 2.53340 -0.00135 0.00000 -0.00120 -0.00118 2.53222 R7 2.05820 -0.00045 0.00000 0.00880 0.00880 2.06700 R8 2.85752 -0.00158 0.00000 -0.00030 -0.00030 2.85722 R9 2.72447 0.00518 0.00000 0.02587 0.02587 2.75035 R10 2.07022 -0.00039 0.00000 -0.00172 -0.00172 2.06849 R11 2.06170 0.00087 0.00000 0.00021 0.00021 2.06191 R12 2.77359 0.00400 0.00000 0.01318 0.01318 2.78678 R13 2.32840 0.00242 0.00000 0.00318 0.00318 2.33158 R14 2.07973 0.00161 0.00000 0.01703 0.01703 2.09675 R15 2.67806 0.00184 0.00000 0.00449 0.00445 2.68251 R16 2.51666 -0.00183 0.00000 -0.00667 -0.00668 2.50998 R17 2.67924 -0.00091 0.00000 0.00022 0.00023 2.67947 R18 2.67844 0.01186 0.00000 0.01836 0.01834 2.69678 R19 2.53944 0.00033 0.00000 0.01288 0.01288 2.55232 R20 1.86554 0.00320 0.00000 0.02288 0.02288 1.88842 R21 3.01983 0.00909 0.00000 0.03456 0.03456 3.05439 R22 1.83402 0.00095 0.00000 0.01303 0.01303 1.84705 R23 3.02518 0.00938 0.00000 0.03538 0.03538 3.06056 R24 1.83421 0.00092 0.00000 0.01325 0.01325 1.84746 R25 2.79544 -0.00075 0.00000 0.00086 0.00086 2.79630 R26 3.01906 0.00748 0.00000 0.03108 0.03108 3.05014 A1 1.91831 0.00058 0.00000 0.00292 0.00293 1.92123 A2 1.91850 -0.00049 0.00000 -0.00245 -0.00245 1.91605 A3 1.94964 -0.00006 0.00000 -0.00395 -0.00395 1.94569 A4 1.86689 0.00011 0.00000 -0.00212 -0.00211 1.86478 A5 1.90624 -0.00026 0.00000 0.00243 0.00243 1.90867 A6 1.90232 0.00013 0.00000 0.00328 0.00327 1.90559 A7 2.17054 -0.00035 0.00000 0.00435 0.00425 2.17479 A8 2.08714 0.00052 0.00000 -0.00217 -0.00215 2.08499 A9 2.02550 -0.00017 0.00000 -0.00222 -0.00220 2.02330 A10 1.87961 0.00139 0.00000 -0.00861 -0.00862 1.87099 A11 1.92588 -0.00035 0.00000 0.00461 0.00458 1.93046 A12 1.97359 -0.00076 0.00000 0.00279 0.00277 1.97636 A13 1.90071 -0.00040 0.00000 -0.00358 -0.00358 1.89713 A14 1.89604 -0.00007 0.00000 -0.00128 -0.00128 1.89476 A15 1.88682 0.00020 0.00000 0.00567 0.00564 1.89246 A16 2.14288 0.01555 0.00000 0.05560 0.04223 2.18510 A17 2.04088 -0.00210 0.00000 0.01358 0.00021 2.04108 A18 2.05773 -0.00565 0.00000 0.01256 -0.00081 2.05693 A19 2.11458 -0.00138 0.00000 -0.01175 -0.01168 2.10290 A20 2.05781 -0.00159 0.00000 0.00014 0.00022 2.05803 A21 2.11043 0.00298 0.00000 0.01136 0.01116 2.12159 A22 2.05799 -0.00001 0.00000 -0.00036 -0.00032 2.05766 A23 2.04626 0.00433 0.00000 0.00868 0.00858 2.05484 A24 2.17784 -0.00431 0.00000 -0.00878 -0.00876 2.16908 A25 2.17422 -0.01906 0.00000 -0.03903 -0.03914 2.13508 A26 2.04457 0.02303 0.00000 0.04924 0.04914 2.09370 A27 2.06382 -0.00393 0.00000 -0.00912 -0.00943 2.05440 A28 2.08413 -0.00285 0.00000 -0.00530 -0.00550 2.07863 A29 2.07842 -0.01424 0.00000 -0.03169 -0.03159 2.04683 A30 2.11963 0.01708 0.00000 0.03650 0.03655 2.15618 A31 2.08913 -0.00003 0.00000 -0.00719 -0.00738 2.08175 A32 1.83500 0.01437 0.00000 0.03121 0.03121 1.86620 A33 1.95316 0.00028 0.00000 -0.02023 -0.02023 1.93293 A34 1.94012 0.00071 0.00000 -0.01946 -0.01946 1.92066 A35 2.08706 -0.00193 0.00000 -0.02948 -0.02948 2.05757 A36 1.77545 0.00064 0.00000 -0.00812 -0.00819 1.76725 A37 2.03807 -0.00044 0.00000 0.01058 0.01059 2.04866 A38 1.76664 0.00109 0.00000 -0.01192 -0.01197 1.75466 A39 2.02590 -0.00049 0.00000 0.00830 0.00830 2.03420 A40 1.77210 0.00068 0.00000 -0.00873 -0.00879 1.76331 A41 2.04123 -0.00104 0.00000 0.00460 0.00462 2.04586 D1 -2.16226 0.00005 0.00000 -0.00763 -0.00757 -2.16982 D2 1.00836 -0.00005 0.00000 0.00216 0.00210 1.01046 D3 2.07060 -0.00014 0.00000 -0.00533 -0.00527 2.06533 D4 -1.04197 -0.00024 0.00000 0.00445 0.00440 -1.03757 D5 -0.04341 0.00007 0.00000 -0.00518 -0.00512 -0.04854 D6 3.12721 -0.00003 0.00000 0.00461 0.00454 3.13175 D7 3.14095 -0.00135 0.00000 -0.03121 -0.03104 3.10991 D8 0.04731 -0.00136 0.00000 -0.02099 -0.02083 0.02648 D9 0.00356 -0.00086 0.00000 -0.01892 -0.01887 -0.01531 D10 -3.09008 -0.00087 0.00000 -0.00869 -0.00866 -3.09874 D11 -0.03788 0.00139 0.00000 0.02853 0.02849 -0.00939 D12 3.09965 0.00092 0.00000 0.01663 0.01671 3.11635 D13 -1.23420 -0.00067 0.00000 -0.02162 -0.02168 -1.25589 D14 1.85548 -0.00040 0.00000 -0.03214 -0.03208 1.82340 D15 0.83834 -0.00053 0.00000 -0.02848 -0.02856 0.80978 D16 -2.35517 -0.00025 0.00000 -0.03900 -0.03895 -2.39412 D17 2.95399 -0.00105 0.00000 -0.01591 -0.01597 2.93803 D18 -0.23951 -0.00078 0.00000 -0.02644 -0.02636 -0.26587 D19 -3.07548 -0.00046 0.00000 -0.01963 -0.01963 -3.09510 D20 1.11911 -0.00061 0.00000 -0.01818 -0.01819 1.10092 D21 -0.93210 -0.00058 0.00000 -0.02224 -0.02222 -0.95433 D22 2.98887 0.01746 0.00000 0.16739 0.16751 -3.12680 D23 -0.11559 0.01614 0.00000 0.13195 0.13197 0.01638 D24 0.16035 -0.00981 0.00000 -0.13270 -0.13272 0.02763 D25 -2.94411 -0.01113 0.00000 -0.16814 -0.16826 -3.11237 D26 -3.05229 -0.00183 0.00000 -0.02957 -0.02963 -3.08192 D27 0.04176 -0.00143 0.00000 -0.04000 -0.03970 0.00206 D28 0.05940 -0.00180 0.00000 -0.03986 -0.03985 0.01955 D29 -3.12974 -0.00141 0.00000 -0.05029 -0.04992 3.10353 D30 3.09538 0.00021 0.00000 -0.00729 -0.00722 3.08816 D31 -0.01726 0.00019 0.00000 0.00287 0.00295 -0.01431 D32 -3.10674 -0.00209 0.00000 -0.05348 -0.05272 3.12373 D33 -0.00266 -0.00023 0.00000 -0.01656 -0.01676 -0.01942 D34 0.08645 -0.00225 0.00000 -0.04278 -0.04210 0.04435 D35 -3.09265 -0.00039 0.00000 -0.00586 -0.00614 -3.09879 D36 3.05932 0.00269 0.00000 0.07827 0.07890 3.13821 D37 -0.03357 0.00318 0.00000 0.09089 0.09164 0.05807 D38 -0.04757 0.00184 0.00000 0.04591 0.04570 -0.00186 D39 -3.14046 0.00233 0.00000 0.05854 0.05844 -3.08201 D40 3.02080 0.00784 0.00000 0.11679 0.11678 3.13757 D41 -0.16935 0.00766 0.00000 0.10491 0.10492 -0.06443 D42 -3.12744 0.00133 0.00000 0.00663 0.00667 -3.12077 D43 -0.90368 0.00092 0.00000 0.01777 0.01779 -0.88589 D44 1.33292 0.00016 0.00000 0.02109 0.02103 1.35395 D45 1.55937 0.00003 0.00000 0.02191 0.02187 1.58124 D46 -0.67224 0.00041 0.00000 0.00930 0.00929 -0.66295 D47 -2.90530 0.00153 0.00000 0.00488 0.00492 -2.90038 D48 3.08790 0.00106 0.00000 0.00250 0.00254 3.09045 D49 1.26242 -0.00008 0.00000 0.01643 0.01638 1.27880 D50 -0.96072 0.00068 0.00000 0.00966 0.00966 -0.95106 Item Value Threshold Converged? Maximum Force 0.023033 0.002500 NO RMS Force 0.005371 0.001667 NO Maximum Displacement 0.402869 0.010000 NO RMS Displacement 0.087120 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.673346 0.000000 3 C 5.787825 2.483473 0.000000 4 C 5.054793 3.774333 3.058686 0.000000 5 C 1.509098 2.302272 4.282203 3.805886 0.000000 6 C 4.284097 1.385926 1.511974 2.534127 2.776701 7 C 3.843568 2.400055 2.590654 1.474698 2.453936 8 C 2.542856 2.726776 3.861852 2.512620 1.419525 9 N 2.432781 1.339992 3.754396 4.285447 1.328223 10 O 2.805880 4.073071 5.030984 2.914580 2.365677 11 O 8.388202 5.253501 3.869489 5.931002 7.026384 12 O 8.438264 5.366542 3.128765 4.603371 6.962504 13 O 5.317763 4.806237 4.290974 1.233820 4.322907 14 O 8.687290 5.077472 3.201714 5.967415 7.225490 15 O 6.324527 3.015042 1.455422 3.855223 4.862648 16 P 7.937839 4.546091 2.630820 5.022389 6.473963 17 H 1.095989 4.011770 6.245334 5.749629 2.148070 18 H 1.096296 3.986678 6.196042 5.682127 2.144543 19 H 1.090356 4.461092 6.317208 5.031260 2.161317 20 H 4.499766 1.093810 2.659202 4.672914 3.267798 21 H 6.203517 2.701735 1.094600 3.949766 4.745020 22 H 6.378711 3.409346 1.091114 2.668141 4.882843 23 H 6.011647 4.118576 2.668449 1.109554 4.663146 24 H 3.797447 4.519235 4.974687 2.358299 3.189331 25 H 8.366584 5.204839 4.187519 6.479669 7.064181 26 H 9.390970 6.247672 3.935038 5.428899 7.906723 6 7 8 9 10 6 C 0.000000 7 C 1.417914 0.000000 8 C 2.434899 1.427075 0.000000 9 N 2.413674 2.811088 2.398491 0.000000 10 O 3.699748 2.447578 1.350627 3.593051 0.000000 11 O 4.830175 5.710949 6.777005 6.353196 7.853237 12 O 4.374919 4.941367 6.281516 6.570619 7.183633 13 O 3.679114 2.407189 2.907568 5.082724 2.710658 14 O 4.605522 5.745373 6.990538 6.395551 8.174099 15 O 2.388669 3.410687 4.560272 4.235085 5.729183 16 P 3.911570 4.876836 6.115556 5.804971 7.228502 17 H 4.788103 4.497943 3.280987 2.727459 3.598814 18 H 4.732249 4.440309 3.243469 2.733253 3.537725 19 H 4.810131 4.059008 2.637371 3.345211 2.339125 20 H 2.146715 3.397957 3.819521 2.067285 5.164493 21 H 2.156201 3.383893 4.536036 4.010290 5.753832 22 H 2.185947 2.761260 4.170122 4.584653 5.149164 23 H 2.743941 2.211055 3.491231 4.904087 4.018743 24 H 3.842296 2.442196 1.899654 4.294928 0.999309 25 H 5.038670 6.052853 7.010816 6.253254 8.159895 26 H 5.268341 5.850660 7.215189 7.484983 8.098323 11 12 13 14 15 11 O 0.000000 12 O 2.501491 0.000000 13 O 6.944073 5.533554 0.000000 14 O 2.646121 2.637263 7.130457 0.000000 15 O 2.484279 2.495704 5.017159 2.641912 0.000000 16 P 1.616315 1.619577 6.130647 1.479740 1.614065 17 H 8.404885 8.756085 6.050437 8.943543 6.558550 18 H 9.017435 9.045162 5.990809 9.054404 6.864789 19 H 8.960537 8.820645 5.035108 9.339479 6.894963 20 H 4.955819 5.391183 5.778033 4.587087 2.954958 21 H 4.250450 3.657004 5.172276 2.920830 2.082742 22 H 4.183482 2.734133 3.833746 3.418539 2.078415 23 H 5.389677 3.722739 2.008141 5.225316 3.451210 24 H 7.763477 6.821044 1.828419 8.073495 5.695722 25 H 0.977417 3.384401 7.537718 2.833445 2.797604 26 H 2.922419 0.977632 6.311419 2.742871 3.361912 16 17 18 19 20 16 P 0.000000 17 H 8.151938 0.000000 18 H 8.459326 1.760506 0.000000 19 H 8.501492 1.783904 1.782208 0.000000 20 H 4.288665 4.696310 4.689803 5.388502 0.000000 21 H 2.886386 6.675070 6.441079 6.835645 2.534835 22 H 2.817979 6.932276 6.816944 6.761708 3.717817 23 H 4.337490 6.673092 6.591844 6.079541 4.835265 24 H 7.084106 4.567555 4.504963 3.317858 5.604723 25 H 2.164987 8.294837 8.945167 9.030933 4.741693 26 H 2.159688 9.720781 9.972138 9.774850 6.199462 21 22 23 24 25 21 H 0.000000 22 H 1.773091 0.000000 23 H 3.538217 1.940271 0.000000 24 H 5.775301 4.883408 3.449975 0.000000 25 H 4.419033 4.703823 6.031260 8.183411 0.000000 26 H 4.300054 3.468965 4.469956 7.694776 3.788319 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.510042 -1.603563 0.449729 2 6 0 -0.965899 -1.645668 -0.515023 3 6 0 0.886272 -0.050047 -0.952164 4 6 0 -1.162378 2.115373 -0.266925 5 6 0 -3.112654 -1.127905 0.135990 6 6 0 -0.555448 -0.323938 -0.588168 7 6 0 -1.497198 0.679338 -0.246079 8 6 0 -2.809088 0.258746 0.126200 9 7 0 -2.199096 -2.041691 -0.171555 10 8 0 -3.814955 1.114555 0.409073 11 8 0 3.746442 -0.651468 1.583712 12 8 0 3.359963 1.434651 0.258496 13 8 0 -1.933895 3.029940 0.034142 14 8 0 4.005984 -0.763718 -1.047256 15 8 0 1.698829 -0.426839 0.195019 16 15 0 3.290940 -0.176391 0.107469 17 1 0 -4.487863 -2.309939 1.287423 18 1 0 -4.919877 -2.144550 -0.411220 19 1 0 -5.169264 -0.770849 0.696487 20 1 0 -0.250752 -2.443941 -0.733533 21 1 0 1.188811 -0.657361 -1.811111 22 1 0 1.079687 0.998120 -1.185547 23 1 0 -0.136889 2.387890 -0.591296 24 1 0 -3.433619 2.037097 0.363088 25 1 0 3.771224 -1.626873 1.641286 26 1 0 4.247786 1.757125 0.006414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9228033 0.2360686 0.2024639 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1249.7573410035 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.38802742 A.U. after 14 cycles Convg = 0.8011D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016616116 RMS 0.003753628 Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.69D-01 RLast= 4.20D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00814 0.01028 0.01396 0.01571 0.01677 Eigenvalues --- 0.01839 0.01892 0.02029 0.02136 0.02186 Eigenvalues --- 0.02289 0.02436 0.03922 0.04712 0.05239 Eigenvalues --- 0.05463 0.05509 0.06847 0.07316 0.07335 Eigenvalues --- 0.07642 0.11714 0.13907 0.14024 0.14104 Eigenvalues --- 0.15386 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16334 0.17835 0.21520 Eigenvalues --- 0.21603 0.21875 0.22607 0.23245 0.23941 Eigenvalues --- 0.24961 0.24974 0.24989 0.25003 0.25249 Eigenvalues --- 0.33074 0.34254 0.34526 0.34660 0.34673 Eigenvalues --- 0.34707 0.34789 0.35852 0.39612 0.41535 Eigenvalues --- 0.43330 0.44095 0.46088 0.48835 0.51673 Eigenvalues --- 0.51817 0.53903 0.55442 0.64567 0.76964 Eigenvalues --- 0.77642 0.78827 0.83971 0.93869 0.94982 Eigenvalues --- 0.99819 1.019121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.601 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.79822 0.20178 Cosine: 0.601 > 0.500 Length: 1.658 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.08365380 RMS(Int)= 0.00251085 Iteration 2 RMS(Cart)= 0.00345705 RMS(Int)= 0.00032521 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00032516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032516 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85178 -0.00070 -0.00071 -0.00147 -0.00218 2.84960 R2 2.07112 -0.00024 -0.00020 -0.00031 -0.00050 2.07062 R3 2.07170 -0.00030 -0.00002 -0.00077 -0.00080 2.07090 R4 2.06047 -0.00026 0.00003 -0.00027 -0.00024 2.06024 R5 2.61902 0.00349 0.00134 0.00611 0.00729 2.62631 R6 2.53222 0.00163 0.00024 0.00174 0.00182 2.53403 R7 2.06700 -0.00341 -0.00178 -0.00444 -0.00621 2.06079 R8 2.85722 -0.00145 0.00006 -0.00377 -0.00371 2.85351 R9 2.75035 -0.00058 -0.00522 0.00285 -0.00238 2.74797 R10 2.06849 -0.00016 0.00035 -0.00045 -0.00010 2.06839 R11 2.06191 -0.00051 -0.00004 -0.00018 -0.00023 2.06168 R12 2.78678 -0.00937 -0.00266 -0.01208 -0.01474 2.77204 R13 2.33158 -0.00561 -0.00064 -0.00378 -0.00442 2.32717 R14 2.09675 -0.00484 -0.00344 -0.00391 -0.00735 2.08940 R15 2.68251 -0.00068 -0.00090 -0.00095 -0.00170 2.68082 R16 2.50998 0.00360 0.00135 0.00404 0.00538 2.51536 R17 2.67947 0.00010 -0.00005 -0.00178 -0.00182 2.67765 R18 2.69678 -0.01409 -0.00370 -0.02134 -0.02487 2.67191 R19 2.55232 -0.00607 -0.00260 -0.00452 -0.00712 2.54519 R20 1.88842 -0.00782 -0.00462 -0.00518 -0.00979 1.87863 R21 3.05439 -0.00276 -0.00697 0.00192 -0.00505 3.04934 R22 1.84705 -0.00483 -0.00263 -0.00294 -0.00557 1.84148 R23 3.06056 -0.00246 -0.00714 0.00213 -0.00500 3.05555 R24 1.84746 -0.00493 -0.00267 -0.00309 -0.00577 1.84169 R25 2.79630 -0.00242 -0.00017 -0.00057 -0.00075 2.79556 R26 3.05014 -0.00258 -0.00627 0.00136 -0.00491 3.04523 A1 1.92123 -0.00022 -0.00059 0.00018 -0.00041 1.92082 A2 1.91605 -0.00033 0.00049 -0.00212 -0.00163 1.91442 A3 1.94569 0.00115 0.00080 0.00497 0.00577 1.95146 A4 1.86478 0.00033 0.00043 0.00190 0.00233 1.86711 A5 1.90867 -0.00052 -0.00049 -0.00296 -0.00345 1.90522 A6 1.90559 -0.00045 -0.00066 -0.00214 -0.00280 1.90279 A7 2.17479 -0.00213 -0.00086 -0.00438 -0.00535 2.16944 A8 2.08499 0.00135 0.00043 0.00447 0.00481 2.08979 A9 2.02330 0.00079 0.00044 0.00024 0.00059 2.02389 A10 1.87099 0.00206 0.00174 0.00945 0.01118 1.88216 A11 1.93046 -0.00105 -0.00092 -0.00577 -0.00670 1.92376 A12 1.97636 0.00004 -0.00056 0.00119 0.00060 1.97696 A13 1.89713 -0.00020 0.00072 -0.00096 -0.00022 1.89691 A14 1.89476 -0.00068 0.00026 0.00105 0.00127 1.89604 A15 1.89246 -0.00015 -0.00114 -0.00477 -0.00592 1.88655 A16 2.18510 -0.01267 -0.00852 -0.03308 -0.04155 2.14355 A17 2.04108 0.00586 -0.00004 0.01596 0.01597 2.05706 A18 2.05693 0.00682 0.00016 0.01918 0.01939 2.07632 A19 2.10290 0.00369 0.00236 0.01052 0.01223 2.11513 A20 2.05803 -0.00017 -0.00004 -0.00118 -0.00188 2.05615 A21 2.12159 -0.00348 -0.00225 -0.00754 -0.00979 2.11179 A22 2.05766 -0.00006 0.00007 0.00140 0.00100 2.05866 A23 2.05484 -0.00289 -0.00173 -0.00476 -0.00674 2.04810 A24 2.16908 0.00300 0.00177 0.00601 0.00731 2.17639 A25 2.13508 0.01226 0.00790 0.02234 0.02997 2.16505 A26 2.09370 -0.01662 -0.00991 -0.02993 -0.04011 2.05359 A27 2.05440 0.00436 0.00190 0.00762 0.00995 2.06435 A28 2.07863 0.00306 0.00111 0.00526 0.00591 2.08454 A29 2.04683 0.00981 0.00637 0.02082 0.02580 2.07262 A30 2.15618 -0.01276 -0.00737 -0.02175 -0.03046 2.12572 A31 2.08175 0.00109 0.00149 0.00467 0.00635 2.08811 A32 1.86620 -0.00015 -0.00630 0.02068 0.01439 1.88059 A33 1.93293 0.00113 0.00408 0.00670 0.01078 1.94371 A34 1.92066 0.00186 0.00393 0.01025 0.01417 1.93483 A35 2.05757 -0.00004 0.00595 -0.00117 0.00478 2.06235 A36 1.76725 0.00154 0.00165 0.00630 0.00790 1.77516 A37 2.04866 -0.00179 -0.00214 -0.00579 -0.00791 2.04075 A38 1.75466 0.00272 0.00242 0.01083 0.01321 1.76788 A39 2.03420 -0.00159 -0.00168 -0.00578 -0.00746 2.02674 A40 1.76331 0.00165 0.00177 0.00592 0.00763 1.77095 A41 2.04586 -0.00141 -0.00093 -0.00708 -0.00800 2.03785 D1 -2.16982 0.00042 0.00153 0.02051 0.02222 -2.14760 D2 1.01046 -0.00047 -0.00042 -0.03148 -0.03208 0.97838 D3 2.06533 0.00035 0.00106 0.01936 0.02060 2.08593 D4 -1.03757 -0.00054 -0.00089 -0.03264 -0.03370 -1.07128 D5 -0.04854 0.00038 0.00103 0.02022 0.02144 -0.02710 D6 3.13175 -0.00051 -0.00092 -0.03177 -0.03286 3.09888 D7 3.10991 0.00050 0.00626 0.01591 0.02194 3.13185 D8 0.02648 -0.00040 0.00420 -0.03229 -0.02820 -0.00172 D9 -0.01531 -0.00026 0.00381 -0.00993 -0.00634 -0.02165 D10 -3.09874 -0.00117 0.00175 -0.05813 -0.05648 3.12797 D11 -0.00939 0.00013 -0.00575 0.02120 0.01521 0.00582 D12 3.11635 0.00088 -0.00337 0.04626 0.04256 -3.12427 D13 -1.25589 -0.00120 0.00437 -0.11329 -0.10906 -1.36494 D14 1.82340 -0.00045 0.00647 -0.06207 -0.05542 1.76798 D15 0.80978 -0.00080 0.00576 -0.11203 -0.10643 0.70334 D16 -2.39412 -0.00006 0.00786 -0.06080 -0.05280 -2.44692 D17 2.93803 -0.00175 0.00322 -0.12166 -0.11859 2.81943 D18 -0.26587 -0.00100 0.00532 -0.07043 -0.06496 -0.33083 D19 -3.09510 -0.00075 0.00396 -0.01967 -0.01572 -3.11083 D20 1.10092 -0.00055 0.00367 -0.01762 -0.01396 1.08696 D21 -0.95433 0.00012 0.00448 -0.01198 -0.00748 -0.96181 D22 -3.12680 -0.00028 -0.03380 0.12121 0.08726 -3.03954 D23 0.01638 -0.00054 -0.02663 0.09080 0.06433 0.08071 D24 0.02763 -0.00105 0.02678 -0.07354 -0.04692 -0.01929 D25 -3.11237 -0.00131 0.03395 -0.10395 -0.06984 3.10097 D26 -3.08192 -0.00142 0.00598 -0.08463 -0.07910 3.12217 D27 0.00206 0.00021 0.00801 -0.00485 0.00419 0.00624 D28 0.01955 -0.00042 0.00804 -0.03055 -0.02287 -0.00331 D29 3.10353 0.00121 0.01007 0.04922 0.06042 -3.11924 D30 3.08816 0.00138 0.00146 0.06437 0.06587 -3.12916 D31 -0.01431 0.00031 -0.00060 0.01137 0.01116 -0.00315 D32 3.12373 -0.00008 0.01064 -0.01885 -0.00837 3.11536 D33 -0.01942 0.00016 0.00338 0.01088 0.01465 -0.00477 D34 0.04435 -0.00091 0.00849 -0.07020 -0.06196 -0.01761 D35 -3.09879 -0.00067 0.00124 -0.04047 -0.03894 -3.13774 D36 3.13821 0.00042 -0.01592 0.04726 0.03064 -3.11433 D37 0.05807 -0.00214 -0.01849 -0.03938 -0.05728 0.00079 D38 -0.00186 0.00017 -0.00922 0.01821 0.00905 0.00719 D39 -3.08201 -0.00240 -0.01179 -0.06842 -0.07887 3.12230 D40 3.13757 -0.00154 -0.02356 0.00145 -0.02192 3.11565 D41 -0.06443 0.00078 -0.02117 0.08614 0.06478 0.00036 D42 -3.12077 0.00231 -0.00135 0.01922 0.01791 -3.10286 D43 -0.88589 0.00032 -0.00359 0.01299 0.00941 -0.87648 D44 1.35395 -0.00047 -0.00424 0.00880 0.00452 1.35847 D45 1.58124 -0.00134 -0.00441 0.00422 -0.00022 1.58102 D46 -0.66295 0.00077 -0.00187 0.01047 0.00859 -0.65436 D47 -2.90038 0.00231 -0.00099 0.01863 0.01766 -2.88273 D48 3.09045 0.00176 -0.00051 0.01498 0.01451 3.10496 D49 1.27880 -0.00092 -0.00330 0.00430 0.00096 1.27976 D50 -0.95106 0.00073 -0.00195 0.01162 0.00966 -0.94140 Item Value Threshold Converged? Maximum Force 0.016616 0.002500 NO RMS Force 0.003754 0.001667 NO Maximum Displacement 0.318211 0.010000 NO RMS Displacement 0.083409 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.677484 0.000000 3 C 5.791600 2.485762 0.000000 4 C 5.014137 3.778398 3.098016 0.000000 5 C 1.507946 2.309834 4.286753 3.770877 0.000000 6 C 4.289681 1.389784 1.510011 2.546964 2.782425 7 C 3.838520 2.397614 2.593037 1.466898 2.446047 8 C 2.549899 2.725283 3.855456 2.465106 1.418626 9 N 2.432784 1.340953 3.755305 4.265172 1.331070 10 O 2.849498 4.070496 5.001035 2.808816 2.380068 11 O 8.450449 5.353712 3.877362 5.887319 7.109424 12 O 8.488779 5.428497 3.138385 4.620375 7.023035 13 O 5.193964 4.767497 4.326722 1.231483 4.216883 14 O 8.682515 5.079683 3.190524 5.990383 7.228310 15 O 6.355006 3.086219 1.454165 3.823335 4.908082 16 P 7.964665 4.598298 2.631255 5.014138 6.514052 17 H 1.095724 3.988009 6.214526 5.681360 2.146563 18 H 1.095874 4.013291 6.230585 5.671616 2.142036 19 H 1.090231 4.470970 6.327959 4.991738 2.164281 20 H 4.498367 1.090522 2.666826 4.685886 3.271338 21 H 6.193599 2.662584 1.094545 4.021245 4.728935 22 H 6.380452 3.401000 1.090995 2.746024 4.881730 23 H 5.990126 4.157045 2.746974 1.105665 4.650903 24 H 3.834763 4.507574 4.932734 2.241850 3.199586 25 H 8.434702 5.316233 4.202171 6.437453 7.154438 26 H 9.432260 6.294951 3.938215 5.454411 7.955898 6 7 8 9 10 6 C 0.000000 7 C 1.416950 0.000000 8 C 2.430061 1.413912 0.000000 9 N 2.414552 2.800439 2.393565 0.000000 10 O 3.679006 2.412445 1.346859 3.600483 0.000000 11 O 4.850140 5.708349 6.804150 6.467023 7.804124 12 O 4.396279 4.960507 6.311718 6.639943 7.151972 13 O 3.665795 2.371997 2.800682 5.001976 2.519888 14 O 4.591726 5.733295 6.975471 6.400831 8.124666 15 O 2.395859 3.396227 4.563789 4.303755 5.677085 16 P 3.915993 4.870091 6.120268 5.861287 7.177414 17 H 4.759158 4.467080 3.278767 2.713973 3.627249 18 H 4.768505 4.457289 3.254635 2.743648 3.593120 19 H 4.822736 4.063790 2.655457 3.348572 2.400671 20 H 2.150403 3.395410 3.814917 2.065835 5.159191 21 H 2.149609 3.393134 4.524834 3.975320 5.740170 22 H 2.184523 2.775372 4.166227 4.574686 5.121538 23 H 2.783961 2.211377 3.455392 4.915192 3.912939 24 H 3.812765 2.408422 1.902290 4.294163 0.994127 25 H 5.064477 6.052380 7.041249 6.379557 8.117238 26 H 5.281376 5.865535 7.237635 7.540125 8.063005 11 12 13 14 15 11 O 0.000000 12 O 2.505455 0.000000 13 O 6.868064 5.567623 0.000000 14 O 2.637103 2.628570 7.161082 0.000000 15 O 2.493791 2.499473 4.963425 2.632881 0.000000 16 P 1.613640 1.616929 6.115928 1.479345 1.611467 17 H 8.444243 8.790050 5.894388 8.899930 6.558837 18 H 9.116886 9.114710 5.903394 9.086490 6.932339 19 H 8.997967 8.865558 4.907729 9.335523 6.912554 20 H 5.123562 5.481270 5.751837 4.611217 3.077755 21 H 4.249088 3.655372 5.248277 2.901620 2.081454 22 H 4.197515 2.750725 3.932818 3.414256 2.078158 23 H 5.291757 3.690723 2.014399 5.272903 3.399862 24 H 7.667322 6.757089 1.626828 8.004430 5.610057 25 H 0.974468 3.387794 7.452343 2.827295 2.816733 26 H 2.933592 0.974581 6.366100 2.741142 3.364878 16 17 18 19 20 16 P 0.000000 17 H 8.149491 0.000000 18 H 8.520490 1.761473 0.000000 19 H 8.518334 1.781404 1.779987 0.000000 20 H 4.384887 4.673073 4.704401 5.392239 0.000000 21 H 2.881726 6.620491 6.467085 6.841860 2.471911 22 H 2.824478 6.909594 6.836109 6.775974 3.706293 23 H 4.311136 6.611549 6.617896 6.050577 4.890598 24 H 7.000815 4.585915 4.558479 3.376153 5.588981 25 H 2.167763 8.334093 9.058790 9.070593 4.931312 26 H 2.164813 9.746544 10.030375 9.813220 6.271535 21 22 23 24 25 21 H 0.000000 22 H 1.769160 0.000000 23 H 3.679087 2.079699 0.000000 24 H 5.758814 4.849466 3.319002 0.000000 25 H 4.425775 4.721995 5.947259 8.093178 0.000000 26 H 4.291232 3.476991 4.458948 7.630477 3.796192 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.539254 -1.538930 0.506686 2 6 0 -1.001025 -1.688168 -0.484551 3 6 0 0.890635 -0.142932 -0.945941 4 6 0 -1.164384 2.081896 -0.294217 5 6 0 -3.150579 -1.096684 0.119514 6 6 0 -0.552796 -0.375315 -0.568264 7 6 0 -1.486813 0.650928 -0.281585 8 6 0 -2.806545 0.278431 0.062947 9 7 0 -2.251100 -2.040002 -0.150366 10 8 0 -3.745133 1.194264 0.370081 11 8 0 3.770720 -0.490134 1.626703 12 8 0 3.396540 1.444302 0.079043 13 8 0 -1.963779 2.949302 0.059510 14 8 0 3.992135 -0.890959 -0.970339 15 8 0 1.704918 -0.389261 0.233406 16 15 0 3.297091 -0.169097 0.117914 17 1 0 -4.492292 -2.211264 1.370614 18 1 0 -4.988938 -2.106128 -0.316121 19 1 0 -5.181884 -0.691686 0.747120 20 1 0 -0.318294 -2.508218 -0.709572 21 1 0 1.192944 -0.841069 -1.732860 22 1 0 1.085995 0.870718 -1.298954 23 1 0 -0.123499 2.375003 -0.524746 24 1 0 -3.325673 2.092933 0.301265 25 1 0 3.796118 -1.449754 1.794245 26 1 0 4.278214 1.730466 -0.221904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9383077 0.2350057 0.2022957 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1251.9129398248 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.38915153 A.U. after 14 cycles Convg = 0.4674D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017425457 RMS 0.003356942 Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.18D-01 RLast= 3.53D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00698 0.01028 0.01366 0.01547 0.01672 Eigenvalues --- 0.01838 0.01891 0.02014 0.02112 0.02185 Eigenvalues --- 0.02253 0.02436 0.03917 0.05209 0.05419 Eigenvalues --- 0.05507 0.06749 0.07225 0.07302 0.07440 Eigenvalues --- 0.07643 0.11757 0.13954 0.14071 0.14202 Eigenvalues --- 0.15084 0.15993 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16025 0.16708 0.17559 0.21580 Eigenvalues --- 0.21593 0.21775 0.22693 0.23188 0.23940 Eigenvalues --- 0.24898 0.24998 0.25011 0.25028 0.25275 Eigenvalues --- 0.33015 0.34253 0.34489 0.34660 0.34674 Eigenvalues --- 0.34706 0.34794 0.37110 0.39606 0.41527 Eigenvalues --- 0.43306 0.43960 0.46641 0.48184 0.51744 Eigenvalues --- 0.52616 0.53905 0.63223 0.74235 0.76964 Eigenvalues --- 0.77896 0.81551 0.83120 0.93860 0.96495 Eigenvalues --- 0.99823 1.015981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.689 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05701497 RMS(Int)= 0.00103492 Iteration 2 RMS(Cart)= 0.00152596 RMS(Int)= 0.00032038 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00032037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84960 -0.00106 0.00000 -0.00278 -0.00278 2.84682 R2 2.07062 -0.00027 0.00000 -0.00069 -0.00069 2.06993 R3 2.07090 0.00017 0.00000 0.00000 0.00000 2.07091 R4 2.06024 0.00021 0.00000 0.00026 0.00026 2.06050 R5 2.62631 -0.00131 0.00000 0.00076 0.00076 2.62707 R6 2.53403 -0.00023 0.00000 0.00007 0.00007 2.53410 R7 2.06079 -0.00128 0.00000 -0.00442 -0.00442 2.05636 R8 2.85351 -0.00204 0.00000 -0.00494 -0.00494 2.84856 R9 2.74797 -0.00029 0.00000 -0.00288 -0.00288 2.74509 R10 2.06839 -0.00018 0.00000 -0.00020 -0.00020 2.06819 R11 2.06168 0.00090 0.00000 0.00153 0.00153 2.06321 R12 2.77204 0.00318 0.00000 -0.00138 -0.00138 2.77066 R13 2.32717 0.00298 0.00000 0.00019 0.00019 2.32736 R14 2.08940 -0.00215 0.00000 -0.00597 -0.00597 2.08343 R15 2.68082 0.00092 0.00000 0.00086 0.00086 2.68167 R16 2.51536 -0.00098 0.00000 0.00114 0.00114 2.51650 R17 2.67765 -0.00048 0.00000 -0.00119 -0.00119 2.67646 R18 2.67191 0.01007 0.00000 0.00589 0.00590 2.67781 R19 2.54519 -0.00780 0.00000 -0.00926 -0.00926 2.53594 R20 1.87863 -0.00094 0.00000 -0.00579 -0.00579 1.87283 R21 3.04934 -0.00209 0.00000 -0.00571 -0.00571 3.04363 R22 1.84148 -0.00245 0.00000 -0.00464 -0.00464 1.83684 R23 3.05555 -0.00161 0.00000 -0.00545 -0.00545 3.05010 R24 1.84169 -0.00258 0.00000 -0.00481 -0.00481 1.83688 R25 2.79556 -0.00123 0.00000 -0.00133 -0.00133 2.79423 R26 3.04523 -0.00218 0.00000 -0.00550 -0.00550 3.03973 A1 1.92082 -0.00066 0.00000 -0.00281 -0.00281 1.91802 A2 1.91442 0.00084 0.00000 0.00299 0.00299 1.91741 A3 1.95146 -0.00041 0.00000 0.00046 0.00045 1.95191 A4 1.86711 0.00008 0.00000 0.00170 0.00170 1.86881 A5 1.90522 0.00036 0.00000 -0.00069 -0.00069 1.90453 A6 1.90279 -0.00018 0.00000 -0.00160 -0.00160 1.90119 A7 2.16944 -0.00027 0.00000 -0.00417 -0.00417 2.16527 A8 2.08979 0.00017 0.00000 0.00289 0.00288 2.09268 A9 2.02389 0.00010 0.00000 0.00120 0.00119 2.02508 A10 1.88216 0.00093 0.00000 0.00713 0.00713 1.88929 A11 1.92376 -0.00008 0.00000 -0.00215 -0.00218 1.92158 A12 1.97696 -0.00107 0.00000 -0.00591 -0.00591 1.97104 A13 1.89691 0.00011 0.00000 0.00336 0.00335 1.90027 A14 1.89604 -0.00018 0.00000 -0.00059 -0.00058 1.89545 A15 1.88655 0.00032 0.00000 -0.00146 -0.00147 1.88507 A16 2.14355 0.01271 0.00000 0.02219 0.02019 2.16375 A17 2.05706 -0.00512 0.00000 -0.00255 -0.00454 2.05251 A18 2.07632 -0.00656 0.00000 -0.00741 -0.00940 2.06692 A19 2.11513 -0.00086 0.00000 0.00235 0.00234 2.11747 A20 2.05615 -0.00056 0.00000 -0.00254 -0.00256 2.05359 A21 2.11179 0.00142 0.00000 0.00009 0.00009 2.11188 A22 2.05866 0.00145 0.00000 0.00372 0.00368 2.06234 A23 2.04810 0.00315 0.00000 0.00502 0.00500 2.05311 A24 2.17639 -0.00460 0.00000 -0.00864 -0.00867 2.16772 A25 2.16505 -0.01429 0.00000 -0.02347 -0.02348 2.14157 A26 2.05359 0.01743 0.00000 0.02617 0.02616 2.07975 A27 2.06435 -0.00313 0.00000 -0.00263 -0.00261 2.06174 A28 2.08454 -0.00166 0.00000 -0.00084 -0.00086 2.08368 A29 2.07262 -0.00869 0.00000 -0.01212 -0.01216 2.06046 A30 2.12572 0.01036 0.00000 0.01259 0.01254 2.13826 A31 2.08811 0.00049 0.00000 0.00255 0.00256 2.09066 A32 1.88059 -0.00239 0.00000 -0.00454 -0.00454 1.87605 A33 1.94371 -0.00034 0.00000 0.00439 0.00439 1.94810 A34 1.93483 -0.00016 0.00000 0.00612 0.00612 1.94095 A35 2.06235 -0.00101 0.00000 0.00165 0.00165 2.06400 A36 1.77516 0.00014 0.00000 0.00394 0.00392 1.77908 A37 2.04075 -0.00042 0.00000 -0.00493 -0.00492 2.03583 A38 1.76788 0.00059 0.00000 0.00725 0.00723 1.77511 A39 2.02674 -0.00029 0.00000 -0.00446 -0.00446 2.02229 A40 1.77095 0.00017 0.00000 0.00416 0.00414 1.77509 A41 2.03785 -0.00003 0.00000 -0.00315 -0.00314 2.03471 D1 -2.14760 0.00000 0.00000 0.00369 0.00367 -2.14393 D2 0.97838 0.00032 0.00000 -0.00386 -0.00384 0.97454 D3 2.08593 -0.00021 0.00000 0.00150 0.00148 2.08741 D4 -1.07128 0.00011 0.00000 -0.00605 -0.00603 -1.07731 D5 -0.02710 -0.00028 0.00000 0.00117 0.00116 -0.02594 D6 3.09888 0.00004 0.00000 -0.00637 -0.00636 3.09252 D7 3.13185 0.00030 0.00000 0.01333 0.01338 -3.13796 D8 -0.00172 0.00043 0.00000 0.00079 0.00077 -0.00095 D9 -0.02165 0.00033 0.00000 0.00593 0.00597 -0.01568 D10 3.12797 0.00046 0.00000 -0.00662 -0.00663 3.12133 D11 0.00582 -0.00016 0.00000 -0.00117 -0.00114 0.00468 D12 -3.12427 -0.00019 0.00000 0.00597 0.00599 -3.11828 D13 -1.36494 -0.00118 0.00000 -0.07420 -0.07418 -1.43912 D14 1.76798 -0.00128 0.00000 -0.06057 -0.06060 1.70738 D15 0.70334 -0.00054 0.00000 -0.06713 -0.06712 0.63623 D16 -2.44692 -0.00063 0.00000 -0.05350 -0.05354 -2.50046 D17 2.81943 -0.00093 0.00000 -0.07466 -0.07462 2.74481 D18 -0.33083 -0.00103 0.00000 -0.06103 -0.06104 -0.39187 D19 -3.11083 0.00020 0.00000 -0.00578 -0.00577 -3.11659 D20 1.08696 -0.00030 0.00000 -0.00915 -0.00917 1.07780 D21 -0.96181 -0.00064 0.00000 -0.00895 -0.00895 -0.97076 D22 -3.03954 -0.00622 0.00000 -0.08846 -0.08845 -3.12800 D23 0.08071 -0.00599 0.00000 -0.08478 -0.08479 -0.00409 D24 -0.01929 0.00326 0.00000 0.02905 0.02906 0.00978 D25 3.10097 0.00348 0.00000 0.03273 0.03272 3.13369 D26 3.12217 0.00063 0.00000 -0.00634 -0.00632 3.11585 D27 0.00624 0.00008 0.00000 0.00945 0.00934 0.01558 D28 -0.00331 0.00032 0.00000 0.00147 0.00147 -0.00184 D29 -3.11924 -0.00023 0.00000 0.01725 0.01713 -3.10211 D30 -3.12916 -0.00051 0.00000 0.00751 0.00745 -3.12171 D31 -0.00315 -0.00021 0.00000 -0.00000 -0.00002 -0.00317 D32 3.11536 0.00016 0.00000 0.00476 0.00468 3.12004 D33 -0.00477 -0.00029 0.00000 0.00073 0.00073 -0.00404 D34 -0.01761 0.00027 0.00000 -0.00879 -0.00883 -0.02643 D35 -3.13774 -0.00019 0.00000 -0.01282 -0.01278 3.13267 D36 -3.11433 -0.00011 0.00000 -0.00498 -0.00500 -3.11933 D37 0.00079 0.00016 0.00000 -0.02165 -0.02177 -0.02098 D38 0.00719 -0.00006 0.00000 -0.00181 -0.00179 0.00539 D39 3.12230 0.00021 0.00000 -0.01847 -0.01857 3.10374 D40 3.11565 -0.00106 0.00000 -0.02748 -0.02748 3.08817 D41 0.00036 -0.00143 0.00000 -0.01108 -0.01108 -0.01072 D42 -3.10286 0.00099 0.00000 0.01389 0.01391 -3.08895 D43 -0.87648 0.00046 0.00000 0.00805 0.00805 -0.86843 D44 1.35847 0.00063 0.00000 0.00657 0.00655 1.36502 D45 1.58102 0.00008 0.00000 0.00199 0.00198 1.58301 D46 -0.65436 0.00069 0.00000 0.00813 0.00813 -0.64623 D47 -2.88273 0.00078 0.00000 0.01177 0.01178 -2.87095 D48 3.10496 0.00060 0.00000 0.01024 0.01025 3.11522 D49 1.27976 0.00026 0.00000 0.00312 0.00311 1.28286 D50 -0.94140 0.00052 0.00000 0.00760 0.00760 -0.93380 Item Value Threshold Converged? Maximum Force 0.017425 0.002500 NO RMS Force 0.003357 0.001667 NO Maximum Displacement 0.200328 0.010000 NO RMS Displacement 0.057506 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.676270 0.000000 3 C 5.786735 2.486570 0.000000 4 C 5.036639 3.770737 3.055981 0.000000 5 C 1.506474 2.312104 4.283491 3.785496 0.000000 6 C 4.286706 1.390188 1.507395 2.529718 2.781141 7 C 3.841007 2.401063 2.584251 1.466168 2.448517 8 C 2.550672 2.729265 3.850546 2.486428 1.419081 9 N 2.430134 1.340990 3.753785 4.267206 1.331674 10 O 2.835312 4.068496 4.998385 2.856725 2.367700 11 O 8.494742 5.417915 3.878091 5.770018 7.148393 12 O 8.508708 5.462145 3.141760 4.527712 7.041198 13 O 5.263293 4.784909 4.287260 1.231583 4.269548 14 O 8.681777 5.088020 3.181581 5.912379 7.227598 15 O 6.374980 3.133292 1.452639 3.725507 4.927737 16 P 7.980980 4.633164 2.628725 4.914430 6.528947 17 H 1.095359 3.979456 6.205042 5.697314 2.142966 18 H 1.095877 4.017113 6.229742 5.694666 2.142917 19 H 1.090369 4.471822 6.324312 5.023805 2.163405 20 H 4.494552 1.088181 2.672160 4.671209 3.271393 21 H 6.182116 2.642311 1.094441 4.003538 4.719993 22 H 6.364171 3.389559 1.091805 2.709929 4.867120 23 H 5.998234 4.127869 2.681803 1.102505 4.650468 24 H 3.817655 4.506839 4.933269 2.298720 3.185801 25 H 8.490607 5.391206 4.206404 6.328209 7.203978 26 H 9.444470 6.318029 3.935640 5.365252 7.966209 6 7 8 9 10 6 C 0.000000 7 C 1.416323 0.000000 8 C 2.430300 1.417034 0.000000 9 N 2.412281 2.801869 2.394546 0.000000 10 O 3.679614 2.419305 1.341960 3.590730 0.000000 11 O 4.857884 5.675945 6.797071 6.538428 7.770056 12 O 4.403076 4.939842 6.306085 6.674251 7.137536 13 O 3.663595 2.384229 2.853060 5.038266 2.613398 14 O 4.581717 5.708246 6.960553 6.410967 8.104128 15 O 2.398701 3.365148 4.552872 4.347415 5.650360 16 P 3.915122 4.840168 6.107364 5.897064 7.150672 17 H 4.749195 4.464025 3.276105 2.706452 3.607552 18 H 4.770667 4.463435 3.257633 2.745321 3.584023 19 H 4.822069 4.068499 2.657451 3.347024 2.388107 20 H 2.150588 3.396622 3.816466 2.064725 5.154576 21 H 2.145663 3.396842 4.526159 3.957302 5.748990 22 H 2.178720 2.766437 4.155764 4.558983 5.120967 23 H 2.750589 2.205217 3.466842 4.897524 3.956630 24 H 3.815701 2.414428 1.892739 4.284142 0.991060 25 H 5.077352 6.025977 7.041445 6.464579 8.087556 26 H 5.281597 5.842323 7.227388 7.564380 8.046999 11 12 13 14 15 11 O 0.000000 12 O 2.504859 0.000000 13 O 6.768975 5.466135 0.000000 14 O 2.629918 2.621848 7.080017 0.000000 15 O 2.496571 2.499207 4.886574 2.627236 0.000000 16 P 1.610619 1.614044 6.022463 1.478641 1.608558 17 H 8.500468 8.824105 5.972001 8.895328 6.581597 18 H 9.175692 9.131804 5.958464 9.097045 6.963716 19 H 9.020224 8.876206 4.989231 9.329253 6.919445 20 H 5.228222 5.533542 5.759947 4.637958 3.155518 21 H 4.246773 3.653964 5.224376 2.890501 2.082477 22 H 4.202147 2.758281 3.878864 3.411178 2.077020 23 H 5.150321 3.575911 2.006244 5.168171 3.274457 24 H 7.598676 6.726483 1.730584 7.978205 5.563879 25 H 0.972012 3.385518 7.366475 2.818982 2.825474 26 H 2.936563 0.972034 6.259650 2.735447 3.362490 16 17 18 19 20 16 P 0.000000 17 H 8.170793 0.000000 18 H 8.546284 1.762290 0.000000 19 H 8.522441 1.780779 1.779086 0.000000 20 H 4.448434 4.662846 4.704992 5.390182 0.000000 21 H 2.878761 6.595080 6.463159 6.837248 2.441614 22 H 2.826439 6.896303 6.813186 6.764010 3.695692 23 H 4.183908 6.615123 6.621828 6.072568 4.851450 24 H 6.956267 4.558872 4.550666 3.358805 5.586642 25 H 2.166202 8.397854 9.136321 9.102123 5.052641 26 H 2.164517 9.773617 10.037697 9.817820 6.311491 21 22 23 24 25 21 H 0.000000 22 H 1.768785 0.000000 23 H 3.635478 2.028036 0.000000 24 H 5.779188 4.859745 3.379255 0.000000 25 H 4.427098 4.728712 5.811740 8.027618 0.000000 26 H 4.282921 3.477919 4.352794 7.602097 3.794902 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.583244 -1.472166 0.500380 2 6 0 -1.048096 -1.710758 -0.479805 3 6 0 0.877767 -0.204852 -0.934043 4 6 0 -1.073062 2.054580 -0.279631 5 6 0 -3.185623 -1.061557 0.116298 6 6 0 -0.565861 -0.408846 -0.551203 7 6 0 -1.469506 0.643119 -0.263516 8 6 0 -2.803789 0.304491 0.072646 9 7 0 -2.310179 -2.027481 -0.155632 10 8 0 -3.720933 1.227050 0.402172 11 8 0 3.769439 -0.426568 1.640576 12 8 0 3.402043 1.421421 -0.009962 13 8 0 -1.835229 2.986515 -0.020024 14 8 0 3.965972 -0.969945 -0.925078 15 8 0 1.693195 -0.382945 0.254872 16 15 0 3.283895 -0.182678 0.124378 17 1 0 -4.549508 -2.151087 1.359297 18 1 0 -5.050242 -2.020857 -0.325331 19 1 0 -5.204758 -0.611610 0.749516 20 1 0 -0.390691 -2.546249 -0.711990 21 1 0 1.176596 -0.945281 -1.682552 22 1 0 1.072816 0.787823 -1.344641 23 1 0 -0.026879 2.288382 -0.537226 24 1 0 -3.278160 2.113008 0.367088 25 1 0 3.797240 -1.373124 1.859816 26 1 0 4.279011 1.683231 -0.337426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9391377 0.2358300 0.2028311 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1252.4552450914 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39076476 A.U. after 12 cycles Convg = 0.9478D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002841541 RMS 0.000788258 Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.97D-01 RLast= 2.22D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00370 0.01028 0.01410 0.01627 0.01675 Eigenvalues --- 0.01834 0.01895 0.02048 0.02182 0.02204 Eigenvalues --- 0.02425 0.02789 0.04102 0.05109 0.05365 Eigenvalues --- 0.05506 0.06734 0.07300 0.07339 0.07635 Eigenvalues --- 0.09189 0.11770 0.13977 0.14091 0.14263 Eigenvalues --- 0.15514 0.15982 0.15999 0.16000 0.16003 Eigenvalues --- 0.16019 0.16034 0.16829 0.17837 0.21534 Eigenvalues --- 0.21632 0.21771 0.22681 0.23293 0.23982 Eigenvalues --- 0.24640 0.24996 0.25009 0.25055 0.25564 Eigenvalues --- 0.32941 0.34254 0.34445 0.34661 0.34678 Eigenvalues --- 0.34704 0.34795 0.37611 0.39593 0.41583 Eigenvalues --- 0.43351 0.43939 0.46336 0.47819 0.51748 Eigenvalues --- 0.52704 0.53889 0.62495 0.75818 0.76964 Eigenvalues --- 0.77937 0.83094 0.84335 0.93839 0.96901 Eigenvalues --- 0.99820 1.016121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.314 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00221 0.02789 -0.03010 Cosine: 0.997 > 0.840 Length: 1.006 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.15390267 RMS(Int)= 0.01872152 Iteration 2 RMS(Cart)= 0.06068713 RMS(Int)= 0.00088093 Iteration 3 RMS(Cart)= 0.00133702 RMS(Int)= 0.00004427 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00004427 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84682 -0.00014 -0.00007 -0.00328 -0.00335 2.84347 R2 2.06993 -0.00006 -0.00002 -0.00105 -0.00107 2.06886 R3 2.07091 0.00013 -0.00002 0.00028 0.00026 2.07116 R4 2.06050 0.00014 -0.00001 0.00048 0.00048 2.06097 R5 2.62707 -0.00075 0.00022 0.00118 0.00140 2.62847 R6 2.53410 0.00058 0.00005 0.00199 0.00205 2.53616 R7 2.05636 0.00025 -0.00020 -0.00445 -0.00464 2.05172 R8 2.84856 -0.00031 -0.00012 -0.00824 -0.00837 2.84020 R9 2.74509 0.00032 -0.00008 0.00249 0.00242 2.74751 R10 2.06819 -0.00016 -0.00000 -0.00096 -0.00097 2.06723 R11 2.06321 0.00015 -0.00000 0.00207 0.00206 2.06527 R12 2.77066 -0.00109 -0.00045 -0.00777 -0.00822 2.76244 R13 2.32736 0.00127 -0.00013 -0.00031 -0.00045 2.32691 R14 2.08343 -0.00031 -0.00023 -0.00593 -0.00617 2.07727 R15 2.68167 0.00020 -0.00005 0.00105 0.00100 2.68267 R16 2.51650 -0.00049 0.00016 0.00188 0.00205 2.51855 R17 2.67646 0.00042 -0.00006 -0.00156 -0.00162 2.67484 R18 2.67781 -0.00106 -0.00074 -0.00843 -0.00917 2.66863 R19 2.53594 -0.00062 -0.00023 -0.01180 -0.01203 2.52390 R20 1.87283 0.00017 -0.00031 -0.00579 -0.00609 1.86674 R21 3.04363 -0.00048 -0.00016 -0.00070 -0.00086 3.04276 R22 1.83684 -0.00030 -0.00018 -0.00457 -0.00475 1.83208 R23 3.05010 -0.00015 -0.00016 0.00018 0.00002 3.05012 R24 1.83688 -0.00041 -0.00018 -0.00497 -0.00516 1.83172 R25 2.79423 0.00006 -0.00003 -0.00108 -0.00110 2.79312 R26 3.03973 -0.00076 -0.00016 -0.00177 -0.00193 3.03781 A1 1.91802 -0.00035 -0.00002 -0.00644 -0.00645 1.91156 A2 1.91741 0.00046 -0.00004 0.00633 0.00629 1.92370 A3 1.95191 -0.00020 0.00017 0.00098 0.00115 1.95306 A4 1.86881 -0.00004 0.00007 0.00190 0.00198 1.87079 A5 1.90453 0.00022 -0.00011 -0.00026 -0.00037 1.90416 A6 1.90119 -0.00009 -0.00009 -0.00248 -0.00257 1.89862 A7 2.16527 0.00032 -0.00017 -0.00425 -0.00444 2.16083 A8 2.09268 -0.00018 0.00015 0.00364 0.00379 2.09647 A9 2.02508 -0.00014 0.00002 0.00064 0.00067 2.02575 A10 1.88929 -0.00002 0.00035 0.01004 0.01038 1.89968 A11 1.92158 0.00020 -0.00021 -0.00181 -0.00207 1.91951 A12 1.97104 -0.00022 0.00000 -0.00861 -0.00861 1.96243 A13 1.90027 0.00005 0.00000 0.00497 0.00495 1.90522 A14 1.89545 -0.00006 0.00004 -0.00273 -0.00267 1.89279 A15 1.88507 0.00005 -0.00018 -0.00147 -0.00168 1.88340 A16 2.16375 -0.00194 -0.00121 -0.00624 -0.00768 2.15607 A17 2.05251 0.00059 0.00047 0.00043 0.00067 2.05318 A18 2.06692 0.00134 0.00056 0.00596 0.00630 2.07321 A19 2.11747 -0.00033 0.00037 0.00490 0.00526 2.12273 A20 2.05359 0.00041 -0.00006 -0.00103 -0.00111 2.05249 A21 2.11188 -0.00007 -0.00029 -0.00364 -0.00399 2.10789 A22 2.06234 0.00115 0.00004 0.01058 0.01061 2.07296 A23 2.05311 -0.00073 -0.00019 -0.00063 -0.00088 2.05223 A24 2.16772 -0.00042 0.00020 -0.00997 -0.00977 2.15795 A25 2.14157 0.00208 0.00085 -0.00365 -0.00285 2.13872 A26 2.07975 -0.00284 -0.00115 -0.00084 -0.00204 2.07771 A27 2.06174 0.00075 0.00029 0.00417 0.00434 2.06607 A28 2.08368 -0.00022 0.00018 0.00049 0.00058 2.08426 A29 2.06046 0.00193 0.00075 0.00726 0.00799 2.06845 A30 2.13826 -0.00166 -0.00089 -0.00754 -0.00846 2.12980 A31 2.09066 -0.00006 0.00020 0.00371 0.00388 2.09454 A32 1.87605 -0.00077 0.00042 -0.01558 -0.01516 1.86089 A33 1.94810 -0.00075 0.00033 -0.00108 -0.00075 1.94735 A34 1.94095 -0.00085 0.00044 0.00165 0.00209 1.94305 A35 2.06400 -0.00119 0.00015 -0.00794 -0.00780 2.05620 A36 1.77908 -0.00044 0.00025 0.00109 0.00133 1.78041 A37 2.03583 0.00032 -0.00025 -0.00286 -0.00311 2.03272 A38 1.77511 -0.00053 0.00041 0.00552 0.00593 1.78104 A39 2.02229 0.00045 -0.00023 -0.00178 -0.00202 2.02027 A40 1.77509 -0.00059 0.00024 0.00040 0.00063 1.77572 A41 2.03471 0.00050 -0.00025 -0.00115 -0.00139 2.03332 D1 -2.14393 -0.00032 0.00068 -0.00953 -0.00886 -2.15279 D2 0.97454 0.00038 -0.00097 0.00207 0.00109 0.97562 D3 2.08741 -0.00034 0.00062 -0.01179 -0.01115 2.07626 D4 -1.07731 0.00036 -0.00103 -0.00018 -0.00121 -1.07852 D5 -0.02594 -0.00042 0.00065 -0.01365 -0.01300 -0.03893 D6 3.09252 0.00029 -0.00100 -0.00204 -0.00305 3.08947 D7 -3.13796 -0.00025 0.00069 0.00691 0.00762 -3.13034 D8 -0.00095 0.00020 -0.00085 0.00307 0.00220 0.00125 D9 -0.01568 0.00026 -0.00018 0.00882 0.00866 -0.00702 D10 3.12133 0.00071 -0.00171 0.00499 0.00324 3.12457 D11 0.00468 0.00018 0.00046 0.01095 0.01138 0.01606 D12 -3.11828 -0.00031 0.00129 0.00907 0.01034 -3.10793 D13 -1.43912 -0.00100 -0.00345 -0.28073 -0.28420 -1.72332 D14 1.70738 -0.00148 -0.00180 -0.27665 -0.27845 1.42892 D15 0.63623 -0.00083 -0.00335 -0.26973 -0.27310 0.36313 D16 -2.50046 -0.00131 -0.00171 -0.26565 -0.26736 -2.76782 D17 2.74481 -0.00076 -0.00374 -0.27874 -0.28246 2.46235 D18 -0.39187 -0.00125 -0.00209 -0.27466 -0.27672 -0.66859 D19 -3.11659 0.00001 -0.00049 -0.02526 -0.02572 3.14087 D20 1.07780 -0.00025 -0.00044 -0.03177 -0.03224 1.04555 D21 -0.97076 -0.00031 -0.00025 -0.03125 -0.03149 -1.00225 D22 -3.12800 0.00068 0.00243 -0.07841 -0.07601 3.07917 D23 -0.00409 0.00041 0.00175 -0.10057 -0.09878 -0.10287 D24 0.00978 -0.00040 -0.00135 -0.02959 -0.03098 -0.02120 D25 3.13369 -0.00067 -0.00203 -0.05174 -0.05374 3.07995 D26 3.11585 0.00076 -0.00240 -0.00445 -0.00684 3.10901 D27 0.01558 -0.00060 0.00015 -0.00980 -0.00963 0.00596 D28 -0.00184 0.00003 -0.00069 -0.01648 -0.01714 -0.01898 D29 -3.10211 -0.00133 0.00186 -0.02184 -0.01993 -3.12204 D30 -3.12171 -0.00100 0.00200 -0.01569 -0.01366 -3.13537 D31 -0.00317 -0.00030 0.00034 -0.00400 -0.00368 -0.00685 D32 3.12004 -0.00076 -0.00024 -0.04505 -0.04530 3.07475 D33 -0.00404 -0.00046 0.00044 -0.02307 -0.02261 -0.02666 D34 -0.02643 -0.00028 -0.00188 -0.04908 -0.05094 -0.07738 D35 3.13267 0.00003 -0.00120 -0.02710 -0.02826 3.10440 D36 -3.11933 0.00060 0.00091 0.05089 0.05185 -3.06748 D37 -0.02098 0.00211 -0.00177 0.05687 0.05515 0.03417 D38 0.00539 0.00035 0.00027 0.02968 0.02997 0.03536 D39 3.10374 0.00187 -0.00242 0.03566 0.03327 3.13701 D40 3.08817 0.00210 -0.00072 0.02321 0.02249 3.11065 D41 -0.01072 0.00066 0.00193 0.01745 0.01938 0.00866 D42 -3.08895 0.00024 0.00057 0.03524 0.03581 -3.05314 D43 -0.86843 0.00069 0.00030 0.03195 0.03226 -0.83617 D44 1.36502 0.00112 0.00015 0.03301 0.03315 1.39817 D45 1.58301 0.00089 -0.00000 0.02192 0.02192 1.60492 D46 -0.64623 0.00052 0.00028 0.02588 0.02616 -0.62007 D47 -2.87095 0.00005 0.00056 0.02816 0.02872 -2.84222 D48 3.11522 0.00006 0.00046 0.02422 0.02469 3.13990 D49 1.28286 0.00082 0.00004 0.02147 0.02150 1.30436 D50 -0.93380 0.00038 0.00031 0.02417 0.02448 -0.90932 Item Value Threshold Converged? Maximum Force 0.002842 0.002500 NO RMS Force 0.000788 0.001667 YES Maximum Displacement 0.768539 0.010000 NO RMS Displacement 0.211946 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.677497 0.000000 3 C 5.783363 2.491188 0.000000 4 C 5.028410 3.764164 3.035964 0.000000 5 C 1.504702 2.316578 4.281602 3.776503 0.000000 6 C 4.286375 1.390929 1.502968 2.523164 2.782588 7 C 3.837730 2.400319 2.572857 1.461818 2.445199 8 C 2.553325 2.730923 3.839108 2.477007 1.419610 9 N 2.428679 1.342076 3.755382 4.256195 1.332757 10 O 2.848187 4.064785 4.972844 2.834232 2.368393 11 O 8.601053 5.637562 3.880459 5.352089 7.228089 12 O 8.555101 5.558532 3.148909 4.333125 7.078121 13 O 5.250229 4.775348 4.263993 1.231347 4.254746 14 O 8.686093 5.131873 3.160548 5.760652 7.225778 15 O 6.426054 3.296967 1.453917 3.419030 4.968341 16 P 8.026751 4.756543 2.622787 4.651118 6.562318 17 H 1.094793 3.976497 6.202566 5.675239 2.136309 18 H 1.096013 4.019806 6.226268 5.697904 2.146009 19 H 1.090620 4.475656 6.321349 5.019684 2.162840 20 H 4.492322 1.085724 2.685933 4.664757 3.272889 21 H 6.170206 2.585211 1.093928 4.070345 4.713645 22 H 6.331170 3.336078 1.092896 2.822064 4.839736 23 H 5.985682 4.118211 2.661591 1.099241 4.638467 24 H 3.825219 4.483761 4.882414 2.258435 3.175413 25 H 8.628400 5.648550 4.216321 5.913022 7.310198 26 H 9.471436 6.379118 3.925237 5.213957 7.984439 6 7 8 9 10 6 C 0.000000 7 C 1.415465 0.000000 8 C 2.428546 1.412179 0.000000 9 N 2.411040 2.796553 2.393239 0.000000 10 O 3.668168 2.403874 1.335592 3.588641 0.000000 11 O 4.874566 5.513805 6.705386 6.753341 7.578528 12 O 4.419558 4.874054 6.268002 6.764944 7.046400 13 O 3.654023 2.375263 2.837652 5.023214 2.583992 14 O 4.557355 5.630854 6.903599 6.452073 8.009695 15 O 2.405068 3.228461 4.476409 4.483949 5.510883 16 P 3.914405 4.729733 6.039953 6.010069 7.022019 17 H 4.745103 4.454858 3.276449 2.698785 3.625328 18 H 4.771673 4.463670 3.260153 2.749407 3.589380 19 H 4.824803 4.068992 2.663513 3.346893 2.408961 20 H 2.151526 3.395022 3.815484 2.064110 5.148345 21 H 2.139898 3.432458 4.546410 3.917136 5.770664 22 H 2.169627 2.802510 4.158444 4.506762 5.126065 23 H 2.741993 2.199114 3.454549 4.883364 3.930561 24 H 3.783112 2.380350 1.874676 4.266513 0.987835 25 H 5.105974 5.869083 6.960939 6.722053 7.903195 26 H 5.280810 5.782687 7.186833 7.623542 7.962909 11 12 13 14 15 11 O 0.000000 12 O 2.505860 0.000000 13 O 6.314744 5.252450 0.000000 14 O 2.626517 2.619718 6.920450 0.000000 15 O 2.501437 2.499063 4.586682 2.624739 0.000000 16 P 1.610161 1.614053 5.747256 1.478057 1.607538 17 H 8.677741 8.939499 5.955975 8.899400 6.669643 18 H 9.320967 9.149754 5.946417 9.134801 7.040373 19 H 9.037696 8.890369 4.980399 9.307612 6.916722 20 H 5.598607 5.685891 5.749989 4.745397 3.428991 21 H 4.234946 3.645695 5.288300 2.852403 2.086773 22 H 4.212501 2.773786 3.969062 3.403778 2.077011 23 H 4.599653 3.295103 2.007021 4.978229 2.871564 24 H 7.288818 6.569630 1.689983 7.832435 5.342398 25 H 0.969497 3.382649 6.913275 2.803037 2.845600 26 H 2.947920 0.969305 6.089787 2.727063 3.356991 16 17 18 19 20 16 P 0.000000 17 H 8.256167 0.000000 18 H 8.611699 1.763234 0.000000 19 H 8.519956 1.780288 1.777766 0.000000 20 H 4.669413 4.657838 4.703139 5.390289 0.000000 21 H 2.860935 6.541927 6.473236 6.843139 2.341081 22 H 2.830302 6.884525 6.737481 6.751331 3.622490 23 H 3.829691 6.581538 6.627810 6.063619 4.843489 24 H 6.750113 4.574340 4.547813 3.380264 5.560511 25 H 2.163469 8.593465 9.340612 9.140090 5.486414 26 H 2.163975 9.867307 10.029828 9.821092 6.417275 21 22 23 24 25 21 H 0.000000 22 H 1.768175 0.000000 23 H 3.718079 2.219229 0.000000 24 H 5.790044 4.865410 3.335780 0.000000 25 H 4.420392 4.743390 5.272470 7.720257 0.000000 26 H 4.252047 3.474429 4.148135 7.463714 3.793560 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.703860 -1.213586 0.513477 2 6 0 -1.192193 -1.809013 -0.401756 3 6 0 0.857525 -0.481683 -0.894575 4 6 0 -0.862836 1.938044 -0.260259 5 6 0 -3.270122 -0.943345 0.145384 6 6 0 -0.593181 -0.558286 -0.509221 7 6 0 -1.398929 0.578076 -0.258242 8 6 0 -2.762134 0.378975 0.052046 9 7 0 -2.481228 -1.994199 -0.077311 10 8 0 -3.586848 1.398237 0.306521 11 8 0 3.734224 -0.010845 1.666846 12 8 0 3.418283 1.295603 -0.448033 13 8 0 -1.557407 2.943243 -0.107414 14 8 0 3.906338 -1.271755 -0.630778 15 8 0 1.654302 -0.304753 0.308636 16 15 0 3.249613 -0.196976 0.142665 17 1 0 -4.739356 -1.862215 1.394721 18 1 0 -5.210213 -1.745000 -0.300433 19 1 0 -5.249849 -0.293547 0.725317 20 1 0 -0.616478 -2.707732 -0.600882 21 1 0 1.161101 -1.406693 -1.393451 22 1 0 1.065698 0.349794 -1.572610 23 1 0 0.213456 2.061622 -0.446418 24 1 0 -3.051081 2.223628 0.219901 25 1 0 3.762796 -0.857785 2.137803 26 1 0 4.291586 1.419036 -0.850101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9636178 0.2387530 0.2054335 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1257.3856408100 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39270184 A.U. after 15 cycles Convg = 0.9915D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005604969 RMS 0.001587114 Step number 9 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 7.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.01028 0.01408 0.01620 0.01721 Eigenvalues --- 0.01858 0.01899 0.02045 0.02185 0.02210 Eigenvalues --- 0.02431 0.02764 0.04573 0.05083 0.05356 Eigenvalues --- 0.05506 0.06703 0.07308 0.07381 0.07634 Eigenvalues --- 0.08990 0.11800 0.14021 0.14088 0.14310 Eigenvalues --- 0.15474 0.15979 0.15999 0.16000 0.16003 Eigenvalues --- 0.16016 0.16083 0.17704 0.18448 0.21585 Eigenvalues --- 0.21665 0.21788 0.22798 0.23308 0.23966 Eigenvalues --- 0.24576 0.24995 0.25004 0.25061 0.26028 Eigenvalues --- 0.33052 0.34256 0.34518 0.34665 0.34677 Eigenvalues --- 0.34712 0.34818 0.37514 0.39593 0.41781 Eigenvalues --- 0.43349 0.44190 0.46547 0.48781 0.51763 Eigenvalues --- 0.52691 0.53863 0.63857 0.76963 0.77215 Eigenvalues --- 0.79319 0.83426 0.90731 0.93932 0.99807 Eigenvalues --- 1.01037 1.091031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.22249 -1.92865 -0.02527 0.29263 0.01763 DIIS coeff's: 0.66995 -0.25228 0.12909 -0.12559 Cosine: 0.564 > 0.410 Length: 1.403 GDIIS step was calculated using 9 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.15567847 RMS(Int)= 0.04621985 Iteration 2 RMS(Cart)= 0.15054431 RMS(Int)= 0.00557022 Iteration 3 RMS(Cart)= 0.00984408 RMS(Int)= 0.00019472 Iteration 4 RMS(Cart)= 0.00004553 RMS(Int)= 0.00019422 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019422 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84347 0.00055 -0.00207 0.00013 -0.00194 2.84154 R2 2.06886 0.00036 -0.00062 0.00076 0.00014 2.06900 R3 2.07116 -0.00008 0.00057 -0.00098 -0.00040 2.07076 R4 2.06097 0.00021 0.00088 0.00016 0.00104 2.06202 R5 2.62847 -0.00257 0.00029 -0.00374 -0.00350 2.62497 R6 2.53616 0.00057 -0.00139 0.00507 0.00365 2.53981 R7 2.05172 0.00187 -0.00083 -0.00141 -0.00224 2.04948 R8 2.84020 0.00052 -0.00253 -0.00440 -0.00693 2.83327 R9 2.74751 0.00069 -0.00757 0.00699 -0.00057 2.74693 R10 2.06723 -0.00009 0.00081 -0.00177 -0.00096 2.06626 R11 2.06527 0.00099 0.00241 0.00314 0.00555 2.07082 R12 2.76244 0.00238 0.00030 -0.00702 -0.00672 2.75572 R13 2.32691 0.00355 0.00082 0.00131 0.00212 2.32903 R14 2.07727 0.00203 -0.00201 -0.00375 -0.00575 2.07151 R15 2.68267 0.00139 -0.00118 0.00524 0.00412 2.68679 R16 2.51855 -0.00243 0.00092 -0.00231 -0.00137 2.51718 R17 2.67484 0.00007 -0.00327 0.00119 -0.00211 2.67273 R18 2.66863 0.00448 -0.00385 0.00018 -0.00364 2.66499 R19 2.52390 0.00560 -0.00545 -0.00065 -0.00609 2.51781 R20 1.86674 0.00477 -0.00709 0.00342 -0.00367 1.86307 R21 3.04276 -0.00039 -0.00883 0.00180 -0.00702 3.03574 R22 1.83208 0.00212 -0.00130 -0.00337 -0.00467 1.82742 R23 3.05012 -0.00013 -0.00899 0.00296 -0.00603 3.04409 R24 1.83172 0.00217 -0.00168 -0.00331 -0.00499 1.82673 R25 2.79312 0.00088 0.00439 -0.00468 -0.00030 2.79282 R26 3.03781 -0.00010 -0.00939 0.00228 -0.00710 3.03070 A1 1.91156 0.00072 -0.00475 0.00518 0.00043 1.91199 A2 1.92370 -0.00038 0.00580 -0.00465 0.00115 1.92485 A3 1.95306 -0.00043 0.00021 -0.00007 0.00013 1.95319 A4 1.87079 -0.00021 0.00140 -0.00064 0.00076 1.87155 A5 1.90416 -0.00002 -0.00037 -0.00041 -0.00079 1.90337 A6 1.89862 0.00032 -0.00226 0.00057 -0.00169 1.89693 A7 2.16083 0.00091 -0.00183 -0.00132 -0.00305 2.15778 A8 2.09647 -0.00053 0.00137 0.00141 0.00277 2.09924 A9 2.02575 -0.00037 0.00051 -0.00017 0.00034 2.02609 A10 1.89968 -0.00065 0.00705 0.00099 0.00794 1.90761 A11 1.91951 0.00091 -0.00079 0.00780 0.00690 1.92641 A12 1.96243 -0.00076 -0.00802 -0.00989 -0.01797 1.94446 A13 1.90522 0.00001 0.00458 0.00190 0.00639 1.91161 A14 1.89279 0.00015 0.00008 -0.00722 -0.00718 1.88560 A15 1.88340 0.00036 -0.00241 0.00649 0.00407 1.88747 A16 2.15607 0.00160 -0.00319 -0.00806 -0.01097 2.14510 A17 2.05318 -0.00127 -0.00118 -0.00224 -0.00315 2.05003 A18 2.07321 -0.00015 0.00340 0.01044 0.01411 2.08733 A19 2.12273 -0.00206 0.00259 -0.00315 -0.00060 2.12213 A20 2.05249 0.00041 -0.00097 0.00134 0.00032 2.05281 A21 2.10789 0.00166 -0.00158 0.00155 0.00024 2.10814 A22 2.07296 0.00270 0.00852 0.01570 0.02432 2.09728 A23 2.05223 0.00055 -0.00084 -0.00037 -0.00105 2.05118 A24 2.15795 -0.00325 -0.00804 -0.01549 -0.02343 2.13452 A25 2.13872 -0.00371 -0.00048 -0.01010 -0.01035 2.12836 A26 2.07771 0.00412 -0.00276 0.00499 0.00247 2.08018 A27 2.06607 -0.00041 0.00255 0.00437 0.00735 2.07342 A28 2.08426 -0.00226 -0.00121 -0.00532 -0.00603 2.07823 A29 2.06845 -0.00190 0.00526 0.00246 0.00791 2.07636 A30 2.12980 0.00419 -0.00390 0.00228 -0.00145 2.12836 A31 2.09454 -0.00045 0.00145 0.00105 0.00272 2.09727 A32 1.86089 0.00458 -0.01941 0.03351 0.01410 1.87499 A33 1.94735 -0.00081 0.00769 -0.01022 -0.00253 1.94482 A34 1.94305 -0.00101 0.00677 -0.00697 -0.00020 1.94285 A35 2.05620 0.00009 0.01188 -0.01308 -0.00120 2.05500 A36 1.78041 -0.00064 -0.00035 -0.00007 -0.00119 1.77922 A37 2.03272 0.00084 -0.00118 0.00092 -0.00016 2.03256 A38 1.78104 -0.00142 0.00167 -0.00047 0.00061 1.78165 A39 2.02027 0.00084 0.00102 0.00049 0.00155 2.02183 A40 1.77572 -0.00107 -0.00096 -0.00259 -0.00425 1.77147 A41 2.03332 0.00089 0.00121 0.00115 0.00255 2.03588 D1 -2.15279 -0.00030 -0.00948 -0.00177 -0.01132 -2.16411 D2 0.97562 0.00004 0.01027 -0.02442 -0.01409 0.96153 D3 2.07626 -0.00025 -0.01179 -0.00134 -0.01320 2.06306 D4 -1.07852 0.00009 0.00796 -0.02400 -0.01596 -1.09448 D5 -0.03893 -0.00011 -0.01308 0.00121 -0.01194 -0.05087 D6 3.08947 0.00023 0.00668 -0.02145 -0.01470 3.07477 D7 -3.13034 -0.00016 0.00928 0.00528 0.01460 -3.11574 D8 0.00125 0.00008 0.01517 -0.01186 0.00329 0.00454 D9 -0.00702 0.00025 0.01977 -0.00034 0.01950 0.01248 D10 3.12457 0.00049 0.02565 -0.01748 0.00819 3.13276 D11 0.01606 -0.00004 -0.00739 0.00208 -0.00522 0.01085 D12 -3.10793 -0.00043 -0.01754 0.00747 -0.00996 -3.11789 D13 -1.72332 -0.00117 -0.12472 -0.29282 -0.41753 -2.14085 D14 1.42892 -0.00146 -0.13110 -0.27469 -0.40582 1.02310 D15 0.36313 -0.00101 -0.11530 -0.28524 -0.40050 -0.03737 D16 -2.76782 -0.00129 -0.12168 -0.26710 -0.38879 3.12658 D17 2.46235 -0.00043 -0.12439 -0.27816 -0.40252 2.05983 D18 -0.66859 -0.00072 -0.13076 -0.26002 -0.39081 -1.05941 D19 3.14087 0.00087 0.00539 -0.00678 -0.00135 3.13952 D20 1.04555 0.00014 -0.00046 -0.01798 -0.01852 1.02703 D21 -1.00225 -0.00037 -0.00017 -0.02273 -0.02286 -1.02511 D22 3.07917 0.00307 0.00219 -0.05579 -0.05362 3.02555 D23 -0.10287 0.00298 0.01052 -0.07748 -0.06695 -0.16982 D24 -0.02120 -0.00200 0.00646 -0.06023 -0.05379 -0.07498 D25 3.07995 -0.00209 0.01479 -0.08193 -0.06712 3.01283 D26 3.10901 0.00061 0.03904 -0.03702 0.00216 3.11117 D27 0.00596 -0.00062 0.00762 -0.02062 -0.01324 -0.00728 D28 -0.01898 0.00028 0.01856 -0.01365 0.00501 -0.01397 D29 -3.12204 -0.00096 -0.01286 0.00276 -0.01038 -3.13242 D30 -3.13537 -0.00041 -0.02987 0.03344 0.00367 -3.13170 D31 -0.00685 -0.00011 -0.00991 0.01095 0.00093 -0.00592 D32 3.07475 0.00006 0.00259 -0.01323 -0.01081 3.06393 D33 -0.02666 0.00005 -0.00570 0.00831 0.00257 -0.02409 D34 -0.07738 0.00036 0.00905 -0.03108 -0.02208 -0.09946 D35 3.10440 0.00035 0.00075 -0.00953 -0.00869 3.09571 D36 -3.06748 -0.00008 -0.01807 0.02475 0.00674 -3.06074 D37 0.03417 0.00105 0.01533 0.00775 0.02283 0.05700 D38 0.03536 -0.00026 -0.01025 0.00362 -0.00657 0.02879 D39 3.13701 0.00088 0.02314 -0.01338 0.00951 -3.13667 D40 3.11065 0.00137 -0.01188 0.01590 0.00401 3.11466 D41 0.00866 0.00025 -0.04470 0.03293 -0.01175 -0.00310 D42 -3.05314 -0.00035 0.00670 0.03491 0.04208 -3.01106 D43 -0.83617 0.00078 0.00688 0.03608 0.04305 -0.79313 D44 1.39817 0.00136 0.00949 0.03780 0.04674 1.44491 D45 1.60492 0.00142 0.00500 0.02759 0.03220 1.63712 D46 -0.62007 0.00030 0.00622 0.02615 0.03233 -0.58774 D47 -2.84222 -0.00055 0.00457 0.02635 0.03135 -2.81087 D48 3.13990 -0.00016 0.00463 0.02688 0.03206 -3.11122 D49 1.30436 0.00120 0.00706 0.02780 0.03433 1.33869 D50 -0.90932 0.00038 0.00558 0.02846 0.03403 -0.87529 Item Value Threshold Converged? Maximum Force 0.005605 0.002500 NO RMS Force 0.001587 0.001667 YES Maximum Displacement 1.172630 0.010000 NO RMS Displacement 0.306587 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679082 0.000000 3 C 5.781146 2.504090 0.000000 4 C 5.025916 3.752981 2.989828 0.000000 5 C 1.503677 2.319449 4.279780 3.771938 0.000000 6 C 4.285413 1.389075 1.499300 2.511879 2.782711 7 C 3.833453 2.397018 2.552343 1.458262 2.441101 8 C 2.553878 2.735782 3.826557 2.474068 1.421788 9 N 2.427416 1.344009 3.763859 4.246201 1.332035 10 O 2.857043 4.066854 4.948278 2.830754 2.373085 11 O 8.664399 5.905176 3.874236 4.707492 7.270038 12 O 8.540314 5.635021 3.159205 4.104970 7.063812 13 O 5.247372 4.762643 4.213482 1.232470 4.247897 14 O 8.724254 5.265149 3.144040 5.464438 7.251045 15 O 6.463522 3.503286 1.453615 2.957537 4.996186 16 P 8.059036 4.928132 2.618311 4.242466 6.583486 17 H 1.094869 3.973488 6.205029 5.675556 2.135780 18 H 1.095800 4.027477 6.227095 5.691527 2.145780 19 H 1.091172 4.477778 6.314180 5.020693 2.162448 20 H 4.492036 1.084538 2.713260 4.652557 3.274039 21 H 6.191897 2.584322 1.093420 4.062674 4.734660 22 H 6.276550 3.221858 1.095832 3.026184 4.793150 23 H 5.972305 4.095847 2.606752 1.096197 4.623968 24 H 3.833146 4.492888 4.861285 2.268466 3.183767 25 H 8.751630 5.989340 4.218156 5.240853 7.402174 26 H 9.440655 6.419737 3.916345 5.038685 7.954858 6 7 8 9 10 6 C 0.000000 7 C 1.414349 0.000000 8 C 2.431230 1.410250 0.000000 9 N 2.409128 2.790335 2.394696 0.000000 10 O 3.665736 2.398416 1.332367 3.590576 0.000000 11 O 4.874488 5.235465 6.498516 7.001283 7.206688 12 O 4.421223 4.771101 6.175014 6.821722 6.888107 13 O 3.640102 2.366061 2.828829 5.011539 2.575762 14 O 4.545674 5.498064 6.814101 6.577199 7.848540 15 O 2.408614 3.014294 4.338233 4.652447 5.279693 16 P 3.911639 4.549290 5.910702 6.160034 6.795939 17 H 4.743435 4.453723 3.281129 2.692872 3.644099 18 H 4.772285 4.456400 3.257020 2.755434 3.586475 19 H 4.824837 4.066391 2.663625 3.345848 2.420061 20 H 2.150554 3.391938 3.819240 2.065069 5.149355 21 H 2.141261 3.446374 4.571992 3.928285 5.793066 22 H 2.155973 2.885411 4.190866 4.401764 5.188866 23 H 2.722811 2.191430 3.444915 4.862262 3.921274 24 H 3.790267 2.387624 1.879914 4.273461 0.985892 25 H 5.126351 5.587916 6.766163 7.052125 7.527390 26 H 5.266058 5.692245 7.098930 7.649137 7.822345 11 12 13 14 15 11 O 0.000000 12 O 2.499290 0.000000 13 O 5.557952 4.959917 0.000000 14 O 2.623044 2.618113 6.588545 0.000000 15 O 2.496242 2.489355 4.114197 2.623425 0.000000 16 P 1.606444 1.610863 5.287166 1.477899 1.603779 17 H 8.880233 9.027357 5.966495 8.961997 6.787083 18 H 9.409100 9.079251 5.928571 9.228077 7.093159 19 H 8.961308 8.833514 4.982307 9.281006 6.871333 20 H 6.063652 5.829178 5.736090 5.000506 3.770981 21 H 4.219966 3.656705 5.288042 2.831763 2.090718 22 H 4.215600 2.792127 4.148468 3.389765 2.073710 23 H 3.782884 3.034562 2.013726 4.599327 2.265875 24 H 6.761371 6.368048 1.691324 7.610269 5.023053 25 H 0.967027 3.371275 6.125793 2.782920 2.860811 26 H 2.955377 0.966666 5.855965 2.716660 3.341451 16 17 18 19 20 16 P 0.000000 17 H 8.369096 0.000000 18 H 8.658991 1.763621 0.000000 19 H 8.470846 1.780300 1.776964 0.000000 20 H 4.976649 4.649254 4.712987 5.390479 0.000000 21 H 2.854091 6.508789 6.550404 6.866394 2.330084 22 H 2.830943 6.844839 6.624858 6.736847 3.459629 23 H 3.297736 6.561749 6.619433 6.054166 4.820102 24 H 6.438147 4.592119 4.544488 3.387895 5.568650 25 H 2.156611 8.848964 9.526847 9.099677 6.062158 26 H 2.159043 9.930878 9.940493 9.758591 6.511779 21 22 23 24 25 21 H 0.000000 22 H 1.772757 0.000000 23 H 3.686162 2.532863 0.000000 24 H 5.819177 4.988494 3.341395 0.000000 25 H 4.405676 4.750299 4.425971 7.170944 0.000000 26 H 4.241754 3.468654 3.971805 7.294622 3.785106 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.841027 -0.816188 0.458199 2 6 0 -1.407324 -1.924545 -0.260736 3 6 0 0.817914 -0.873226 -0.722808 4 6 0 -0.567987 1.733358 -0.249452 5 6 0 -3.370803 -0.759395 0.147938 6 6 0 -0.640927 -0.773437 -0.391562 7 6 0 -1.295321 0.469622 -0.227379 8 6 0 -2.682173 0.478730 0.028285 9 7 0 -2.724609 -1.915485 0.005795 10 8 0 -3.362205 1.613341 0.187710 11 8 0 3.648602 0.572607 1.492249 12 8 0 3.394749 0.938076 -0.967109 13 8 0 -1.130195 2.829914 -0.227780 14 8 0 3.838158 -1.495649 -0.109857 15 8 0 1.592085 -0.207316 0.311705 16 15 0 3.188490 -0.195617 0.158535 17 1 0 -5.003145 -1.424081 1.354259 18 1 0 -5.384309 -1.297092 -0.362991 19 1 0 -5.261492 0.177479 0.620958 20 1 0 -0.952787 -2.901251 -0.385892 21 1 0 1.122321 -1.921298 -0.789516 22 1 0 1.044691 -0.390422 -1.680054 23 1 0 0.524469 1.686516 -0.326876 24 1 0 -2.721640 2.357041 0.095128 25 1 0 3.688922 -0.027428 2.249528 26 1 0 4.264200 0.865886 -1.383387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0084906 0.2448752 0.2102596 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1267.0023731474 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39255180 A.U. after 15 cycles Convg = 0.9708D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008377758 RMS 0.002505383 Step number 10 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.12D-02 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00491 0.01029 0.01416 0.01616 0.01669 Eigenvalues --- 0.01871 0.01986 0.02045 0.02166 0.02190 Eigenvalues --- 0.02438 0.02788 0.04450 0.05055 0.05357 Eigenvalues --- 0.05505 0.06962 0.07303 0.07388 0.07623 Eigenvalues --- 0.08997 0.11833 0.14011 0.14061 0.14317 Eigenvalues --- 0.15504 0.15985 0.15999 0.16001 0.16002 Eigenvalues --- 0.16037 0.16102 0.17296 0.18133 0.21586 Eigenvalues --- 0.21631 0.21805 0.22918 0.23389 0.23711 Eigenvalues --- 0.24947 0.25000 0.25036 0.25106 0.28008 Eigenvalues --- 0.33189 0.34256 0.34515 0.34661 0.34673 Eigenvalues --- 0.34709 0.34741 0.37709 0.40797 0.41738 Eigenvalues --- 0.43329 0.44095 0.47296 0.48592 0.51663 Eigenvalues --- 0.52398 0.53800 0.63897 0.76963 0.77216 Eigenvalues --- 0.78481 0.81702 0.90044 0.93798 0.99809 Eigenvalues --- 1.01026 1.036751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.35432 0.64568 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.16479890 RMS(Int)= 0.00565078 Iteration 2 RMS(Cart)= 0.00956388 RMS(Int)= 0.00006758 Iteration 3 RMS(Cart)= 0.00003708 RMS(Int)= 0.00006623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006623 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84154 0.00125 0.00116 0.00204 0.00321 2.84475 R2 2.06900 0.00029 -0.00009 0.00082 0.00074 2.06974 R3 2.07076 0.00011 0.00024 -0.00006 0.00018 2.07094 R4 2.06202 -0.00003 -0.00063 0.00028 -0.00035 2.06167 R5 2.62497 -0.00144 0.00211 -0.00429 -0.00221 2.62276 R6 2.53981 -0.00081 -0.00220 0.00069 -0.00154 2.53827 R7 2.04948 0.00272 0.00135 0.00377 0.00512 2.05460 R8 2.83327 0.00446 0.00417 0.00472 0.00889 2.84216 R9 2.74693 0.00153 0.00034 0.00131 0.00165 2.74858 R10 2.06626 0.00005 0.00058 -0.00022 0.00036 2.06662 R11 2.07082 0.00062 -0.00334 0.00228 -0.00106 2.06976 R12 2.75572 0.00838 0.00404 0.00631 0.01035 2.76606 R13 2.32903 0.00433 -0.00128 0.00314 0.00186 2.33090 R14 2.07151 0.00096 0.00346 0.00133 0.00479 2.07630 R15 2.68679 -0.00011 -0.00247 0.00168 -0.00077 2.68602 R16 2.51718 -0.00391 0.00082 -0.00468 -0.00385 2.51333 R17 2.67273 0.00645 0.00127 0.00568 0.00694 2.67968 R18 2.66499 0.00586 0.00219 0.00658 0.00880 2.67379 R19 2.51781 0.00639 0.00366 0.00589 0.00956 2.52737 R20 1.86307 0.00636 0.00221 0.00540 0.00761 1.87068 R21 3.03574 0.00218 0.00422 0.00011 0.00434 3.04008 R22 1.82742 0.00466 0.00281 0.00267 0.00548 1.83289 R23 3.04409 0.00167 0.00362 0.00019 0.00381 3.04790 R24 1.82673 0.00480 0.00300 0.00275 0.00575 1.83248 R25 2.79282 0.00074 0.00018 0.00053 0.00071 2.79354 R26 3.03070 0.00395 0.00427 0.00092 0.00519 3.03590 A1 1.91199 0.00077 -0.00026 0.00419 0.00394 1.91593 A2 1.92485 -0.00032 -0.00069 -0.00239 -0.00309 1.92176 A3 1.95319 -0.00059 -0.00008 -0.00222 -0.00230 1.95089 A4 1.87155 -0.00029 -0.00046 -0.00151 -0.00197 1.86959 A5 1.90337 0.00009 0.00047 0.00090 0.00138 1.90475 A6 1.89693 0.00036 0.00102 0.00106 0.00207 1.89900 A7 2.15778 0.00273 0.00183 0.00488 0.00665 2.16443 A8 2.09924 -0.00114 -0.00167 -0.00221 -0.00393 2.09531 A9 2.02609 -0.00158 -0.00021 -0.00241 -0.00267 2.02342 A10 1.90761 0.00371 -0.00477 0.00358 -0.00120 1.90641 A11 1.92641 -0.00057 -0.00415 0.00225 -0.00191 1.92450 A12 1.94446 -0.00061 0.01080 -0.00264 0.00813 1.95259 A13 1.91161 -0.00395 -0.00384 -0.01114 -0.01496 1.89665 A14 1.88560 0.00093 0.00432 0.00408 0.00839 1.89399 A15 1.88747 0.00039 -0.00245 0.00363 0.00118 1.88865 A16 2.14510 0.00226 0.00660 -0.00039 0.00601 2.15111 A17 2.05003 0.00035 0.00189 -0.00023 0.00146 2.05150 A18 2.08733 -0.00244 -0.00849 0.00193 -0.00675 2.08057 A19 2.12213 -0.00204 0.00036 -0.00592 -0.00566 2.11647 A20 2.05281 0.00056 -0.00019 0.00269 0.00240 2.05521 A21 2.10814 0.00149 -0.00015 0.00350 0.00336 2.11149 A22 2.09728 -0.00762 -0.01462 -0.00205 -0.01667 2.08061 A23 2.05118 -0.00053 0.00063 -0.00136 -0.00071 2.05047 A24 2.13452 0.00815 0.01409 0.00334 0.01743 2.15195 A25 2.12836 0.00492 0.00623 0.00575 0.01181 2.14017 A26 2.08018 -0.00086 -0.00149 -0.00259 -0.00425 2.07593 A27 2.07342 -0.00400 -0.00442 -0.00202 -0.00652 2.06690 A28 2.07823 0.00079 0.00363 -0.00177 0.00181 2.08004 A29 2.07636 -0.00430 -0.00475 -0.00281 -0.00775 2.06861 A30 2.12836 0.00353 0.00087 0.00546 0.00614 2.13450 A31 2.09727 -0.00047 -0.00164 -0.00272 -0.00434 2.09293 A32 1.87499 0.00026 -0.00848 0.00863 0.00016 1.87515 A33 1.94482 -0.00015 0.00152 -0.00478 -0.00326 1.94156 A34 1.94285 -0.00041 0.00012 -0.00555 -0.00543 1.93742 A35 2.05500 0.00081 0.00072 0.00031 0.00103 2.05604 A36 1.77922 -0.00024 0.00071 -0.00313 -0.00244 1.77678 A37 2.03256 0.00090 0.00010 0.00421 0.00430 2.03686 A38 1.78165 -0.00165 -0.00037 -0.00736 -0.00774 1.77391 A39 2.02183 0.00082 -0.00093 0.00474 0.00380 2.02563 A40 1.77147 -0.00063 0.00256 -0.00515 -0.00261 1.76886 A41 2.03588 0.00037 -0.00154 0.00393 0.00240 2.03828 D1 -2.16411 -0.00053 0.00681 -0.01706 -0.01022 -2.17432 D2 0.96153 0.00017 0.00847 0.00229 0.01073 0.97226 D3 2.06306 -0.00045 0.00794 -0.01632 -0.00834 2.05472 D4 -1.09448 0.00025 0.00960 0.00303 0.01260 -1.08188 D5 -0.05087 -0.00028 0.00718 -0.01450 -0.00730 -0.05817 D6 3.07477 0.00042 0.00884 0.00484 0.01365 3.08842 D7 -3.11574 -0.00062 -0.00878 -0.00717 -0.01601 -3.13175 D8 0.00454 -0.00085 -0.00198 -0.01069 -0.01270 -0.00816 D9 0.01248 0.00043 -0.01173 0.01692 0.00513 0.01761 D10 3.13276 0.00021 -0.00493 0.01340 0.00844 3.14121 D11 0.01085 0.00036 0.00314 -0.00355 -0.00049 0.01036 D12 -3.11789 -0.00066 0.00599 -0.02671 -0.02082 -3.13871 D13 -2.14085 0.00334 0.25104 -0.04747 0.20357 -1.93727 D14 1.02310 0.00370 0.24400 -0.04372 0.20032 1.22342 D15 -0.03737 0.00046 0.24080 -0.05755 0.18322 0.14584 D16 3.12658 0.00082 0.23376 -0.05380 0.17996 -2.97665 D17 2.05983 0.00017 0.24202 -0.05321 0.18880 2.24863 D18 -1.05941 0.00053 0.23498 -0.04945 0.18554 -0.87386 D19 3.13952 -0.00102 0.00081 0.00191 0.00273 -3.14094 D20 1.02703 -0.00018 0.01114 0.00384 0.01495 1.04198 D21 -1.02511 0.00101 0.01374 0.00332 0.01708 -1.00803 D22 3.02555 0.00416 0.03224 0.02430 0.05647 3.08203 D23 -0.16982 0.00519 0.04025 0.04910 0.08942 -0.08039 D24 -0.07498 -0.00077 0.03234 -0.01316 0.01911 -0.05587 D25 3.01283 0.00027 0.04035 0.01164 0.05206 3.06489 D26 3.11117 0.00044 -0.00130 0.02507 0.02376 3.13493 D27 -0.00728 -0.00097 0.00796 -0.01699 -0.00890 -0.01618 D28 -0.01397 -0.00028 -0.00301 0.00513 0.00216 -0.01182 D29 -3.13242 -0.00168 0.00624 -0.03694 -0.03051 3.12026 D30 -3.13170 -0.00043 -0.00221 -0.01268 -0.01486 3.13662 D31 -0.00592 0.00023 -0.00056 0.00642 0.00593 0.00001 D32 3.06393 0.00197 0.00650 0.04628 0.05291 3.11684 D33 -0.02409 0.00085 -0.00155 0.02160 0.02006 -0.00402 D34 -0.09946 0.00153 0.01328 0.04261 0.05592 -0.04354 D35 3.09571 0.00041 0.00523 0.01793 0.02306 3.11877 D36 -3.06074 -0.00160 -0.00406 -0.04345 -0.04744 -3.10818 D37 0.05700 -0.00026 -0.01373 -0.00020 -0.01369 0.04331 D38 0.02879 -0.00032 0.00395 -0.01920 -0.01531 0.01347 D39 -3.13667 0.00102 -0.00572 0.02405 0.01844 -3.11823 D40 3.11466 0.00255 -0.00241 0.02778 0.02534 3.14000 D41 -0.00310 0.00114 0.00707 -0.01544 -0.00833 -0.01143 D42 -3.01106 -0.00035 -0.02530 0.00805 -0.01724 -3.02830 D43 -0.79313 0.00109 -0.02588 0.01440 -0.01148 -0.80461 D44 1.44491 0.00085 -0.02811 0.01640 -0.01172 1.43319 D45 1.63712 0.00137 -0.01936 0.01323 -0.00613 1.63099 D46 -0.58774 -0.00012 -0.01944 0.00724 -0.01220 -0.59993 D47 -2.81087 -0.00061 -0.01885 0.00320 -0.01565 -2.82652 D48 -3.11122 0.00027 -0.01928 0.00873 -0.01053 -3.12175 D49 1.33869 0.00114 -0.02064 0.01544 -0.00520 1.33349 D50 -0.87529 0.00036 -0.02046 0.01089 -0.00957 -0.88486 Item Value Threshold Converged? Maximum Force 0.008378 0.002500 NO RMS Force 0.002505 0.001667 NO Maximum Displacement 0.647205 0.010000 NO RMS Displacement 0.167721 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.677906 0.000000 3 C 5.786271 2.495137 0.000000 4 C 5.030355 3.765614 3.033401 0.000000 5 C 1.505374 2.314082 4.283458 3.780135 0.000000 6 C 4.287542 1.387907 1.504005 2.528096 2.782895 7 C 3.837624 2.398659 2.571869 1.463738 2.446055 8 C 2.550973 2.732063 3.842708 2.479709 1.421379 9 N 2.428948 1.343197 3.760522 4.260177 1.329995 10 O 2.843546 4.067565 4.978947 2.842320 2.371598 11 O 8.636467 5.774754 3.873105 5.075430 7.245716 12 O 8.556174 5.605874 3.157736 4.219250 7.076630 13 O 5.243989 4.774097 4.264676 1.233457 4.252808 14 O 8.714977 5.204176 3.155149 5.653400 7.244686 15 O 6.455048 3.409309 1.454488 3.230605 4.987720 16 P 8.053548 4.850207 2.622253 4.485017 6.578944 17 H 1.095258 3.984972 6.217868 5.702157 2.140415 18 H 1.095895 4.017871 6.222515 5.677768 2.145114 19 H 1.090987 4.473080 6.319609 5.016999 2.162185 20 H 4.493442 1.087248 2.692220 4.667769 3.271009 21 H 6.180143 2.571973 1.093608 4.098221 4.722857 22 H 6.311462 3.278711 1.095271 2.927751 4.824711 23 H 5.986865 4.119490 2.657606 1.098733 4.640539 24 H 3.824710 4.501165 4.904002 2.280586 3.187400 25 H 8.696500 5.822467 4.212543 5.638312 7.354286 26 H 9.465164 6.408462 3.923842 5.124971 7.976233 6 7 8 9 10 6 C 0.000000 7 C 1.418023 0.000000 8 C 2.433687 1.414907 0.000000 9 N 2.411655 2.797415 2.394857 0.000000 10 O 3.676592 2.410993 1.337425 3.590704 0.000000 11 O 4.872504 5.377514 6.600719 6.880981 7.414165 12 O 4.422726 4.820138 6.224518 6.804693 6.980008 13 O 3.658695 2.375658 2.833736 5.022048 2.583159 14 O 4.560105 5.580766 6.873482 6.520422 7.958759 15 O 2.412158 3.131865 4.415478 4.578244 5.419466 16 P 3.918882 4.650348 5.985350 6.094115 6.935513 17 H 4.757581 4.470384 3.284934 2.703157 3.640703 18 H 4.765503 4.451197 3.249942 2.750297 3.564459 19 H 4.822885 4.064930 2.656291 3.345377 2.398746 20 H 2.149367 3.395209 3.818352 2.064856 5.152667 21 H 2.144164 3.455221 4.572288 3.913216 5.804184 22 H 2.165449 2.851410 4.188697 4.459168 5.176176 23 H 2.745757 2.199333 3.456107 4.886857 3.937715 24 H 3.807995 2.403324 1.887365 4.280706 0.989919 25 H 5.116601 5.738939 6.867301 6.890610 7.745592 26 H 5.276302 5.736182 7.147483 7.647799 7.906078 11 12 13 14 15 11 O 0.000000 12 O 2.500166 0.000000 13 O 5.979022 5.116317 0.000000 14 O 2.628824 2.623273 6.799355 0.000000 15 O 2.492324 2.490384 4.386596 2.628054 0.000000 16 P 1.608739 1.612879 5.556976 1.478276 1.606527 17 H 8.793016 9.005187 5.975448 8.948762 6.749327 18 H 9.370513 9.118692 5.915940 9.186804 7.074507 19 H 8.996972 8.862625 4.969142 9.302224 6.899047 20 H 5.829178 5.767974 5.751320 4.869465 3.604253 21 H 4.212855 3.656940 5.325910 2.838599 2.080843 22 H 4.217195 2.792837 4.080144 3.394646 2.080154 23 H 4.265443 3.156253 2.012784 4.842589 2.634952 24 H 7.067667 6.490227 1.696668 7.769141 5.223944 25 H 0.969925 3.374962 6.576030 2.791680 2.849683 26 H 2.951731 0.969708 5.983031 2.722162 3.345865 16 17 18 19 20 16 P 0.000000 17 H 8.333739 0.000000 18 H 8.642991 1.762730 0.000000 19 H 8.501508 1.781340 1.778209 0.000000 20 H 4.825063 4.660190 4.708642 5.388951 0.000000 21 H 2.851249 6.528710 6.504078 6.855581 2.307484 22 H 2.834459 6.884778 6.676067 6.749568 3.540664 23 H 3.618887 6.606666 6.609142 6.059784 4.846285 24 H 6.637757 4.597793 4.523212 3.369859 5.580042 25 H 2.158591 8.736036 9.443123 9.122093 5.768616 26 H 2.159397 9.921666 9.989113 9.791598 6.474965 21 22 23 24 25 21 H 0.000000 22 H 1.773214 0.000000 23 H 3.740752 2.367617 0.000000 24 H 5.843943 4.955148 3.356696 0.000000 25 H 4.392844 4.748269 4.941919 7.500568 0.000000 26 H 4.252820 3.477879 4.047874 7.400555 3.787642 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.773968 -1.029579 0.500699 2 6 0 -1.296392 -1.867271 -0.354711 3 6 0 0.846585 -0.680569 -0.829156 4 6 0 -0.731964 1.855420 -0.301459 5 6 0 -3.316102 -0.863950 0.164032 6 6 0 -0.612443 -0.664583 -0.464446 7 6 0 -1.346823 0.528315 -0.244288 8 6 0 -2.723175 0.424189 0.066798 9 7 0 -2.599945 -1.964843 -0.045832 10 8 0 -3.494710 1.498831 0.263222 11 8 0 3.689865 0.272086 1.622201 12 8 0 3.410293 1.158374 -0.698825 13 8 0 -1.370565 2.902763 -0.172316 14 8 0 3.886900 -1.403176 -0.394081 15 8 0 1.632119 -0.257041 0.319364 16 15 0 3.229074 -0.198296 0.154395 17 1 0 -4.880597 -1.678308 1.376696 18 1 0 -5.298952 -1.517852 -0.328136 19 1 0 -5.253639 -0.071217 0.704928 20 1 0 -0.774167 -2.807251 -0.515418 21 1 0 1.155496 -1.691025 -1.111171 22 1 0 1.065244 -0.009495 -1.666691 23 1 0 0.352305 1.906096 -0.471768 24 1 0 -2.921045 2.298869 0.159353 25 1 0 3.729942 -0.478416 2.235303 26 1 0 4.283396 1.190407 -1.119537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9792379 0.2408530 0.2071306 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1260.1060562422 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39410496 A.U. after 14 cycles Convg = 0.5907D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004339401 RMS 0.000977979 Step number 11 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.20D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00488 0.01027 0.01394 0.01559 0.01648 Eigenvalues --- 0.01883 0.02003 0.02064 0.02188 0.02292 Eigenvalues --- 0.02455 0.02936 0.04406 0.04768 0.05350 Eigenvalues --- 0.05502 0.07103 0.07271 0.07330 0.07610 Eigenvalues --- 0.07729 0.11864 0.14044 0.14064 0.14249 Eigenvalues --- 0.15227 0.15979 0.15997 0.16000 0.16001 Eigenvalues --- 0.16043 0.16105 0.17517 0.19036 0.21538 Eigenvalues --- 0.21607 0.21847 0.22979 0.23370 0.23713 Eigenvalues --- 0.24680 0.25013 0.25031 0.25734 0.29121 Eigenvalues --- 0.33308 0.34248 0.34440 0.34665 0.34680 Eigenvalues --- 0.34711 0.34754 0.38311 0.41386 0.42737 Eigenvalues --- 0.43309 0.43968 0.46193 0.48878 0.51777 Eigenvalues --- 0.52298 0.53759 0.62948 0.76919 0.76965 Eigenvalues --- 0.78204 0.80916 0.89553 0.93721 0.97966 Eigenvalues --- 0.99816 1.012881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.516 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.21374 0.06839 -0.28214 Cosine: 0.968 > 0.840 Length: 1.110 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07018716 RMS(Int)= 0.00101093 Iteration 2 RMS(Cart)= 0.00182889 RMS(Int)= 0.00003211 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00003211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003211 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84475 0.00049 0.00014 0.00237 0.00251 2.84725 R2 2.06974 0.00006 0.00020 0.00016 0.00036 2.07009 R3 2.07094 0.00003 -0.00008 0.00021 0.00014 2.07108 R4 2.06167 -0.00011 0.00022 -0.00063 -0.00041 2.06125 R5 2.62276 -0.00082 -0.00146 -0.00185 -0.00332 2.61944 R6 2.53827 0.00051 0.00070 0.00148 0.00217 2.54044 R7 2.05460 0.00086 0.00046 0.00268 0.00314 2.05775 R8 2.84216 -0.00055 -0.00006 0.00030 0.00024 2.84240 R9 2.74858 0.00052 0.00019 0.00227 0.00246 2.75104 R10 2.06662 -0.00009 -0.00019 -0.00048 -0.00067 2.06595 R11 2.06976 0.00029 0.00134 0.00054 0.00188 2.07164 R12 2.76606 0.00184 0.00032 0.00532 0.00563 2.77170 R13 2.33090 0.00061 0.00100 0.00072 0.00171 2.33261 R14 2.07630 0.00183 -0.00060 0.00345 0.00285 2.07915 R15 2.68602 0.00088 0.00100 0.00181 0.00281 2.68883 R16 2.51333 -0.00088 -0.00121 -0.00242 -0.00363 2.50970 R17 2.67968 -0.00151 0.00089 -0.00062 0.00027 2.67994 R18 2.67379 0.00094 0.00085 -0.00058 0.00029 2.67407 R19 2.52737 0.00153 0.00032 0.00310 0.00342 2.53079 R20 1.87068 0.00261 0.00059 0.00512 0.00571 1.87639 R21 3.04008 0.00100 -0.00106 0.00300 0.00195 3.04203 R22 1.83289 0.00188 -0.00015 0.00367 0.00352 1.83642 R23 3.04790 0.00119 -0.00089 0.00321 0.00232 3.05022 R24 1.83248 0.00199 -0.00018 0.00388 0.00370 1.83618 R25 2.79354 0.00025 0.00007 -0.00006 0.00001 2.79354 R26 3.03590 0.00120 -0.00089 0.00361 0.00272 3.03862 A1 1.91593 0.00026 0.00096 0.00219 0.00316 1.91909 A2 1.92176 -0.00024 -0.00033 -0.00231 -0.00264 1.91912 A3 1.95089 -0.00013 -0.00045 -0.00083 -0.00128 1.94961 A4 1.86959 -0.00006 -0.00021 -0.00096 -0.00117 1.86842 A5 1.90475 0.00003 0.00007 0.00125 0.00133 1.90607 A6 1.89900 0.00014 -0.00003 0.00066 0.00062 1.89962 A7 2.16443 -0.00017 0.00056 0.00060 0.00111 2.16554 A8 2.09531 0.00015 -0.00006 0.00050 0.00041 2.09572 A9 2.02342 0.00002 -0.00047 -0.00100 -0.00150 2.02192 A10 1.90641 -0.00144 0.00198 -0.00495 -0.00297 1.90344 A11 1.92450 0.00033 0.00154 0.00137 0.00292 1.92742 A12 1.95259 -0.00005 -0.00333 -0.00138 -0.00472 1.94787 A13 1.89665 0.00106 -0.00139 0.00373 0.00234 1.89899 A14 1.89399 0.00009 -0.00023 -0.00092 -0.00117 1.89282 A15 1.88865 0.00006 0.00140 0.00235 0.00376 1.89241 A16 2.15111 0.00249 -0.00181 0.00572 0.00376 2.15486 A17 2.05150 -0.00120 -0.00058 -0.00133 -0.00205 2.04944 A18 2.08057 -0.00128 0.00254 -0.00433 -0.00194 2.07863 A19 2.11647 -0.00076 -0.00138 -0.00323 -0.00463 2.11184 A20 2.05521 0.00029 0.00060 0.00255 0.00314 2.05835 A21 2.11149 0.00046 0.00079 0.00068 0.00148 2.11297 A22 2.08061 0.00198 0.00330 0.00209 0.00538 2.08599 A23 2.05047 0.00116 -0.00045 0.00248 0.00204 2.05251 A24 2.15195 -0.00315 -0.00288 -0.00456 -0.00745 2.14450 A25 2.14017 -0.00375 -0.00040 -0.00203 -0.00249 2.13768 A26 2.07593 0.00434 -0.00021 0.00560 0.00532 2.08125 A27 2.06690 -0.00059 0.00068 -0.00331 -0.00265 2.06425 A28 2.08004 -0.00042 -0.00132 0.00161 0.00025 2.08029 A29 2.06861 -0.00125 0.00057 -0.00108 -0.00061 2.06799 A30 2.13450 0.00167 0.00091 -0.00045 0.00035 2.13485 A31 2.09293 -0.00045 -0.00016 -0.00203 -0.00219 2.09074 A32 1.87515 -0.00081 0.00401 -0.01596 -0.01195 1.86319 A33 1.94156 0.00006 -0.00141 -0.00123 -0.00264 1.93892 A34 1.93742 0.00016 -0.00122 -0.00028 -0.00150 1.93592 A35 2.05604 0.00022 -0.00012 -0.00085 -0.00097 2.05507 A36 1.77678 0.00012 -0.00086 0.00122 0.00035 1.77714 A37 2.03686 0.00007 0.00087 0.00034 0.00121 2.03807 A38 1.77391 -0.00017 -0.00148 -0.00142 -0.00291 1.77101 A39 2.02563 0.00003 0.00125 0.00027 0.00152 2.02715 A40 1.76886 0.00002 -0.00176 0.00047 -0.00129 1.76756 A41 2.03828 -0.00008 0.00123 -0.00081 0.00042 2.03870 D1 -2.17432 -0.00008 -0.00538 -0.00957 -0.01495 -2.18927 D2 0.97226 -0.00019 -0.00168 -0.01163 -0.01331 0.95895 D3 2.05472 -0.00002 -0.00551 -0.00833 -0.01384 2.04088 D4 -1.08188 -0.00013 -0.00181 -0.01040 -0.01220 -1.09408 D5 -0.05817 0.00006 -0.00493 -0.00703 -0.01195 -0.07012 D6 3.08842 -0.00006 -0.00123 -0.00909 -0.01032 3.07810 D7 -3.13175 0.00021 0.00070 0.00998 0.01069 -3.12106 D8 -0.00816 0.00027 -0.00179 0.01045 0.00866 0.00051 D9 0.01761 -0.00016 0.00660 -0.00608 0.00052 0.01813 D10 3.14121 -0.00011 0.00412 -0.00562 -0.00151 3.13970 D11 0.01036 -0.00019 -0.00158 -0.01047 -0.01204 -0.00168 D12 -3.13871 0.00017 -0.00726 0.00500 -0.00225 -3.14096 D13 -1.93727 -0.00082 -0.07429 -0.02357 -0.09786 -2.03513 D14 1.22342 -0.00093 -0.07168 -0.02415 -0.09583 1.12760 D15 0.14584 -0.00021 -0.07383 -0.02123 -0.09506 0.05078 D16 -2.97665 -0.00031 -0.07123 -0.02181 -0.09303 -3.06968 D17 2.24863 0.00006 -0.07321 -0.01824 -0.09146 2.15717 D18 -0.87386 -0.00004 -0.07060 -0.01882 -0.08943 -0.96329 D19 -3.14094 0.00072 0.00020 0.01674 0.01693 -3.12400 D20 1.04198 0.00053 -0.00203 0.01578 0.01376 1.05573 D21 -1.00803 -0.00018 -0.00280 0.01143 0.00863 -0.99939 D22 3.08203 0.00135 -0.00306 0.03735 0.03428 3.11631 D23 -0.08039 0.00133 0.00022 0.05243 0.05265 -0.02774 D24 -0.05587 -0.00017 -0.01109 0.01746 0.00636 -0.04951 D25 3.06489 -0.00018 -0.00781 0.03253 0.02473 3.08962 D26 3.13493 -0.00015 0.00569 -0.00517 0.00049 3.13542 D27 -0.01618 0.00013 -0.00564 0.00438 -0.00126 -0.01744 D28 -0.01182 -0.00003 0.00187 -0.00304 -0.00119 -0.01301 D29 3.12026 0.00025 -0.00945 0.00651 -0.00294 3.11732 D30 3.13662 0.00018 -0.00214 0.00845 0.00629 -3.14028 D31 0.00001 0.00007 0.00153 0.00641 0.00794 0.00795 D32 3.11684 -0.00018 0.00826 0.00857 0.01678 3.13362 D33 -0.00402 -0.00022 0.00501 -0.00654 -0.00151 -0.00553 D34 -0.04354 -0.00006 0.00572 0.00913 0.01483 -0.02872 D35 3.11877 -0.00011 0.00248 -0.00597 -0.00346 3.11531 D36 -3.10818 0.00016 -0.00824 -0.01128 -0.01955 -3.12773 D37 0.04331 -0.00011 0.00352 -0.02121 -0.01773 0.02559 D38 0.01347 0.00011 -0.00513 0.00317 -0.00196 0.01151 D39 -3.11823 -0.00016 0.00662 -0.00676 -0.00013 -3.11836 D40 3.14000 0.00038 0.00655 0.01338 0.01995 -3.12324 D41 -0.01143 0.00065 -0.00510 0.02326 0.01815 0.00672 D42 -3.02830 0.00047 0.00819 0.01411 0.02230 -3.00600 D43 -0.80461 0.00066 0.00969 0.01565 0.02534 -0.77927 D44 1.43319 0.00046 0.01068 0.01367 0.02435 1.45755 D45 1.63099 0.00041 0.00777 0.00870 0.01648 1.64747 D46 -0.59993 0.00019 0.00651 0.00714 0.01366 -0.58628 D47 -2.82652 0.00026 0.00550 0.00765 0.01316 -2.81336 D48 -3.12175 0.00057 0.00679 0.01518 0.02198 -3.09977 D49 1.33349 0.00048 0.00857 0.01415 0.02271 1.35620 D50 -0.88486 0.00047 0.00756 0.01395 0.02150 -0.86336 Item Value Threshold Converged? Maximum Force 0.004339 0.002500 NO RMS Force 0.000978 0.001667 YES Maximum Displacement 0.234059 0.010000 NO RMS Displacement 0.070373 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679536 0.000000 3 C 5.786451 2.497669 0.000000 4 C 5.036271 3.767053 3.022491 0.000000 5 C 1.506702 2.311950 4.281861 3.787335 0.000000 6 C 4.286969 1.386149 1.504132 2.529121 2.780832 7 C 3.838151 2.398767 2.566921 1.466719 2.447651 8 C 2.550100 2.730703 3.838577 2.486305 1.422869 9 N 2.430789 1.344344 3.763581 4.266222 1.328075 10 O 2.840026 4.067957 4.976017 2.851639 2.373999 11 O 8.644132 5.830739 3.873119 4.929445 7.248762 12 O 8.537987 5.627097 3.172347 4.128051 7.060890 13 O 5.255976 4.780022 4.256084 1.234363 4.266622 14 O 8.736736 5.250196 3.147745 5.568176 7.258884 15 O 6.460281 3.453059 1.455789 3.125475 4.989800 16 P 8.061059 4.894613 2.623839 4.377618 6.582635 17 H 1.095447 3.986670 6.223747 5.720347 2.144007 18 H 1.095969 4.023742 6.222318 5.672790 2.144422 19 H 1.090768 4.471189 6.314274 5.019186 2.162286 20 H 4.496756 1.088912 2.698045 4.669590 3.269975 21 H 6.187869 2.575803 1.093254 4.094255 4.727086 22 H 6.297874 3.250597 1.096263 2.966825 4.812034 23 H 5.992679 4.117589 2.640525 1.100241 4.646245 24 H 3.822988 4.493526 4.888862 2.278629 3.186632 25 H 8.735817 5.902430 4.215214 5.506140 7.384315 26 H 9.445449 6.424191 3.931751 5.042838 7.958709 6 7 8 9 10 6 C 0.000000 7 C 1.418165 0.000000 8 C 2.432015 1.415058 0.000000 9 N 2.411816 2.800080 2.395515 0.000000 10 O 3.677340 2.412930 1.339236 3.592024 0.000000 11 O 4.869691 5.305838 6.545242 6.935575 7.322197 12 O 4.421689 4.775533 6.181693 6.817603 6.916872 13 O 3.662856 2.381506 2.846291 5.033450 2.599637 14 O 4.561125 5.543439 6.850909 6.567773 7.918657 15 O 2.410767 3.076459 4.377888 4.616467 5.363203 16 P 3.918937 4.599500 5.948226 6.135297 6.875663 17 H 4.761195 4.478135 3.291478 2.704198 3.646939 18 H 4.764320 4.447108 3.243129 2.755602 3.551192 19 H 4.818360 4.061055 2.652089 3.345057 2.391266 20 H 2.149418 3.396807 3.818645 2.066258 5.154674 21 H 2.146107 3.457483 4.576027 3.919505 5.810663 22 H 2.162982 2.870637 4.195409 4.433517 5.194441 23 H 2.744364 2.201887 3.462331 4.890559 3.948615 24 H 3.799151 2.394543 1.883110 4.277097 0.992942 25 H 5.127105 5.681912 6.832093 6.975429 7.673187 26 H 5.272038 5.694428 7.106177 7.656316 7.846364 11 12 13 14 15 11 O 0.000000 12 O 2.502280 0.000000 13 O 5.780344 4.997649 0.000000 14 O 2.630698 2.625578 6.694850 0.000000 15 O 2.491283 2.491127 4.265255 2.629644 0.000000 16 P 1.609770 1.614108 5.422337 1.478280 1.607967 17 H 8.842156 9.019729 5.995868 8.988841 6.780996 18 H 9.382715 9.087707 5.920185 9.220885 7.081824 19 H 8.963951 8.822903 4.977465 9.298553 6.878409 20 H 5.933545 5.815718 5.757573 4.951594 3.681865 21 H 4.210424 3.687297 5.327051 2.841698 2.083396 22 H 4.222007 2.809458 4.128449 3.371859 2.081175 23 H 4.104796 3.052679 2.013711 4.735027 2.512527 24 H 6.934404 6.399478 1.705308 7.697995 5.138033 25 H 0.971789 3.376624 6.390640 2.784597 2.859639 26 H 2.962006 0.971665 5.875175 2.720899 3.346293 16 17 18 19 20 16 P 0.000000 17 H 8.370096 0.000000 18 H 8.653134 1.762183 0.000000 19 H 8.480734 1.782156 1.778485 0.000000 20 H 4.906907 4.661641 4.718238 5.389155 0.000000 21 H 2.860496 6.526949 6.526606 6.858577 2.309855 22 H 2.831128 6.877977 6.646366 6.742556 3.500134 23 H 3.489676 6.626696 6.602093 6.062811 4.843592 24 H 6.544950 4.609498 4.507714 3.367362 5.573854 25 H 2.159089 8.816185 9.494429 9.117247 5.900459 26 H 2.160901 9.933833 9.955611 9.752049 6.515133 21 22 23 24 25 21 H 0.000000 22 H 1.776140 0.000000 23 H 3.725856 2.412262 0.000000 24 H 5.838597 4.971694 3.358095 0.000000 25 H 4.384159 4.752283 4.793750 7.384941 0.000000 26 H 4.278428 3.481850 3.957440 7.314909 3.791266 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.810099 -0.918710 0.485120 2 6 0 -1.354216 -1.896941 -0.314204 3 6 0 0.834063 -0.788088 -0.783494 4 6 0 -0.651434 1.803959 -0.325190 5 6 0 -3.341575 -0.816697 0.163903 6 6 0 -0.626986 -0.722783 -0.432091 7 6 0 -1.317461 0.500255 -0.235587 8 6 0 -2.700269 0.449231 0.060430 9 7 0 -2.666681 -1.944449 -0.027084 10 8 0 -3.436296 1.554338 0.235238 11 8 0 3.664066 0.383186 1.587213 12 8 0 3.387759 1.094004 -0.796019 13 8 0 -1.239483 2.879905 -0.183090 14 8 0 3.875830 -1.437617 -0.299691 15 8 0 1.613440 -0.250252 0.322231 16 15 0 3.211895 -0.197793 0.155653 17 1 0 -4.957960 -1.564066 1.357849 18 1 0 -5.344743 -1.382370 -0.351733 19 1 0 -5.248426 0.060080 0.684157 20 1 0 -0.864750 -2.858843 -0.458765 21 1 0 1.138611 -1.823373 -0.958537 22 1 0 1.059322 -0.203764 -1.683281 23 1 0 0.433666 1.807223 -0.507060 24 1 0 -2.826083 2.327493 0.109514 25 1 0 3.725245 -0.325890 2.248910 26 1 0 4.258785 1.091688 -1.226648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9882620 0.2426854 0.2084898 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1261.9627622560 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39441694 A.U. after 13 cycles Convg = 0.3589D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001891796 RMS 0.000393019 Step number 12 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.57D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00435 0.01017 0.01331 0.01499 0.01639 Eigenvalues --- 0.01890 0.02013 0.02067 0.02200 0.02281 Eigenvalues --- 0.02437 0.02825 0.04347 0.04507 0.05347 Eigenvalues --- 0.05499 0.07098 0.07316 0.07368 0.07622 Eigenvalues --- 0.10724 0.11832 0.14037 0.14093 0.14217 Eigenvalues --- 0.15467 0.15995 0.15997 0.16000 0.16011 Eigenvalues --- 0.16100 0.16129 0.17644 0.19461 0.21557 Eigenvalues --- 0.21605 0.21833 0.23327 0.23554 0.23686 Eigenvalues --- 0.24720 0.25010 0.25054 0.26120 0.28631 Eigenvalues --- 0.33284 0.34245 0.34469 0.34665 0.34679 Eigenvalues --- 0.34716 0.34759 0.38195 0.41279 0.42283 Eigenvalues --- 0.43340 0.43882 0.46199 0.48276 0.51723 Eigenvalues --- 0.52441 0.53752 0.62090 0.76904 0.76968 Eigenvalues --- 0.78059 0.80898 0.88535 0.93715 0.99812 Eigenvalues --- 1.00186 1.013021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.458 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.76001 0.14410 0.06051 -0.21993 0.27412 DIIS coeff's: -0.01259 -0.00622 Cosine: 0.585 > 0.500 Length: 1.779 GDIIS step was calculated using 7 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.06105651 RMS(Int)= 0.00087543 Iteration 2 RMS(Cart)= 0.00130576 RMS(Int)= 0.00002150 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84725 -0.00010 -0.00005 0.00009 0.00004 2.84730 R2 2.07009 -0.00016 0.00010 -0.00045 -0.00036 2.06974 R3 2.07108 0.00010 -0.00011 0.00039 0.00028 2.07136 R4 2.06125 -0.00003 -0.00002 -0.00015 -0.00017 2.06108 R5 2.61944 0.00015 0.00084 -0.00022 0.00062 2.62006 R6 2.54044 0.00020 -0.00101 0.00066 -0.00034 2.54010 R7 2.05775 -0.00025 -0.00010 0.00000 -0.00010 2.05765 R8 2.84240 -0.00015 0.00136 -0.00024 0.00112 2.84352 R9 2.75104 -0.00009 -0.00141 0.00027 -0.00114 2.74990 R10 2.06595 -0.00001 0.00040 -0.00022 0.00019 2.06614 R11 2.07164 -0.00003 -0.00104 0.00010 -0.00095 2.07069 R12 2.77170 -0.00076 -0.00013 0.00004 -0.00009 2.77161 R13 2.33261 -0.00104 -0.00057 -0.00041 -0.00099 2.33162 R14 2.07915 0.00022 0.00048 0.00036 0.00083 2.07999 R15 2.68883 0.00006 -0.00100 0.00036 -0.00065 2.68818 R16 2.50970 0.00036 0.00082 -0.00021 0.00061 2.51031 R17 2.67994 -0.00041 -0.00028 0.00001 -0.00026 2.67968 R18 2.67407 -0.00078 0.00152 -0.00166 -0.00015 2.67392 R19 2.53079 0.00094 0.00133 0.00076 0.00209 2.53288 R20 1.87639 0.00080 -0.00058 0.00140 0.00081 1.87720 R21 3.04203 0.00029 -0.00055 0.00043 -0.00012 3.04190 R22 1.83642 0.00013 -0.00011 0.00062 0.00050 1.83692 R23 3.05022 0.00030 -0.00085 0.00053 -0.00032 3.04990 R24 1.83618 0.00019 -0.00007 0.00068 0.00061 1.83679 R25 2.79354 0.00010 0.00019 -0.00003 0.00017 2.79371 R26 3.03862 0.00057 -0.00054 0.00086 0.00032 3.03893 A1 1.91909 -0.00026 0.00044 -0.00164 -0.00120 1.91789 A2 1.91912 0.00016 -0.00067 0.00132 0.00065 1.91977 A3 1.94961 0.00004 0.00027 -0.00033 -0.00005 1.94955 A4 1.86842 0.00007 -0.00002 0.00024 0.00023 1.86865 A5 1.90607 0.00009 -0.00036 0.00082 0.00046 1.90653 A6 1.89962 -0.00009 0.00032 -0.00038 -0.00006 1.89955 A7 2.16554 -0.00039 0.00023 -0.00062 -0.00040 2.16515 A8 2.09572 0.00023 -0.00070 0.00078 0.00008 2.09580 A9 2.02192 0.00016 0.00046 -0.00015 0.00032 2.02224 A10 1.90344 0.00000 -0.00190 0.00068 -0.00121 1.90223 A11 1.92742 -0.00008 -0.00032 -0.00121 -0.00151 1.92591 A12 1.94787 0.00003 0.00308 -0.00002 0.00305 1.95093 A13 1.89899 0.00006 -0.00055 -0.00028 -0.00082 1.89817 A14 1.89282 0.00009 0.00041 0.00178 0.00217 1.89499 A15 1.89241 -0.00010 -0.00080 -0.00091 -0.00170 1.89070 A16 2.15486 -0.00095 0.00099 -0.00223 -0.00135 2.15352 A17 2.04944 0.00053 0.00031 0.00231 0.00251 2.05196 A18 2.07863 0.00045 -0.00105 0.00018 -0.00097 2.07766 A19 2.11184 0.00006 0.00045 -0.00063 -0.00014 2.11170 A20 2.05835 -0.00002 -0.00077 0.00069 -0.00004 2.05830 A21 2.11297 -0.00004 0.00027 -0.00007 0.00020 2.11317 A22 2.08599 0.00004 -0.00319 -0.00061 -0.00380 2.08219 A23 2.05251 0.00014 -0.00011 0.00055 0.00044 2.05294 A24 2.14450 -0.00017 0.00332 0.00010 0.00342 2.14792 A25 2.13768 -0.00036 0.00030 0.00051 0.00082 2.13850 A26 2.08125 -0.00000 -0.00019 -0.00033 -0.00052 2.08073 A27 2.06425 0.00036 -0.00009 -0.00017 -0.00029 2.06396 A28 2.08029 -0.00010 -0.00015 0.00037 0.00022 2.08051 A29 2.06799 -0.00030 -0.00150 -0.00104 -0.00249 2.06550 A30 2.13485 0.00041 0.00158 0.00069 0.00232 2.13717 A31 2.09074 0.00003 -0.00006 -0.00004 -0.00012 2.09062 A32 1.86319 0.00189 0.00623 0.00271 0.00893 1.87213 A33 1.93892 0.00008 0.00137 -0.00040 0.00097 1.93990 A34 1.93592 0.00019 0.00056 0.00025 0.00080 1.93672 A35 2.05507 0.00007 0.00223 -0.00079 0.00143 2.05650 A36 1.77714 0.00004 -0.00003 0.00038 0.00035 1.77749 A37 2.03807 -0.00002 -0.00005 0.00010 0.00006 2.03813 A38 1.77101 0.00031 0.00012 0.00089 0.00101 1.77202 A39 2.02715 -0.00011 -0.00040 -0.00035 -0.00075 2.02640 A40 1.76756 0.00004 0.00068 0.00002 0.00069 1.76825 A41 2.03870 -0.00020 -0.00018 -0.00081 -0.00099 2.03771 D1 -2.18927 0.00004 0.00744 -0.00902 -0.00158 -2.19085 D2 0.95895 -0.00015 0.00212 -0.00637 -0.00426 0.95469 D3 2.04088 0.00002 0.00759 -0.00913 -0.00153 2.03935 D4 -1.09408 -0.00017 0.00227 -0.00647 -0.00421 -1.09829 D5 -0.07012 0.00000 0.00746 -0.00933 -0.00186 -0.07198 D6 3.07810 -0.00019 0.00214 -0.00667 -0.00453 3.07357 D7 -3.12106 0.00004 -0.00310 -0.00098 -0.00410 -3.12516 D8 0.00051 -0.00002 -0.00170 0.00115 -0.00055 -0.00005 D9 0.01813 0.00004 -0.00344 0.00288 -0.00059 0.01755 D10 3.13970 -0.00002 -0.00204 0.00501 0.00297 -3.14052 D11 -0.00168 -0.00002 0.00029 0.00084 0.00112 -0.00056 D12 -3.14096 -0.00002 0.00063 -0.00287 -0.00226 3.13996 D13 -2.03513 0.00010 0.08922 -0.00939 0.07983 -1.95529 D14 1.12760 0.00017 0.08775 -0.01165 0.07612 1.20372 D15 0.05078 0.00013 0.08722 -0.01005 0.07716 0.12794 D16 -3.06968 0.00020 0.08575 -0.01230 0.07345 -2.99623 D17 2.15717 -0.00003 0.08806 -0.01204 0.07601 2.23318 D18 -0.96329 0.00003 0.08659 -0.01429 0.07230 -0.89099 D19 -3.12400 0.00017 0.00208 0.00622 0.00830 -3.11570 D20 1.05573 0.00023 0.00389 0.00745 0.01135 1.06708 D21 -0.99939 0.00026 0.00492 0.00770 0.01262 -0.98677 D22 3.11631 -0.00086 0.00654 0.00462 0.01116 3.12747 D23 -0.02774 -0.00074 0.00518 0.01178 0.01696 -0.01077 D24 -0.04951 0.00071 0.00671 0.01736 0.02407 -0.02544 D25 3.08962 0.00084 0.00535 0.02452 0.02987 3.11950 D26 3.13542 -0.00004 -0.00134 0.00544 0.00410 3.13952 D27 -0.01744 0.00042 0.00428 0.00784 0.01217 -0.00527 D28 -0.01301 0.00016 0.00416 0.00271 0.00686 -0.00615 D29 3.11732 0.00061 0.00978 0.00510 0.01493 3.13225 D30 -3.14028 0.00014 0.00382 -0.00544 -0.00160 3.14131 D31 0.00795 -0.00005 -0.00150 -0.00278 -0.00428 0.00367 D32 3.13362 0.00025 0.00288 0.00595 0.00886 -3.14070 D33 -0.00553 0.00013 0.00423 -0.00114 0.00311 -0.00243 D34 -0.02872 0.00019 0.00432 0.00815 0.01246 -0.01626 D35 3.11531 0.00006 0.00566 0.00106 0.00671 3.12202 D36 -3.12773 -0.00031 -0.00414 -0.00753 -0.01169 -3.13941 D37 0.02559 -0.00078 -0.01009 -0.01001 -0.02007 0.00552 D38 0.01151 -0.00019 -0.00546 -0.00068 -0.00613 0.00538 D39 -3.11836 -0.00066 -0.01141 -0.00316 -0.01451 -3.13287 D40 -3.12324 -0.00091 -0.01375 0.00231 -0.01144 -3.13468 D41 0.00672 -0.00044 -0.00789 0.00478 -0.00311 0.00361 D42 -3.00600 0.00055 -0.01396 0.01281 -0.00114 -3.00714 D43 -0.77927 0.00043 -0.01453 0.01273 -0.00179 -0.78106 D44 1.45755 0.00041 -0.01469 0.01246 -0.00223 1.45531 D45 1.64747 0.00007 -0.01007 0.00645 -0.00361 1.64385 D46 -0.58628 0.00013 -0.00972 0.00625 -0.00348 -0.58976 D47 -2.81336 0.00042 -0.00977 0.00749 -0.00228 -2.81564 D48 -3.09977 0.00040 -0.01142 0.01105 -0.00037 -3.10014 D49 1.35620 0.00026 -0.01159 0.01042 -0.00118 1.35502 D50 -0.86336 0.00049 -0.01149 0.01136 -0.00013 -0.86349 Item Value Threshold Converged? Maximum Force 0.001892 0.002500 YES RMS Force 0.000393 0.001667 YES Maximum Displacement 0.232880 0.010000 NO RMS Displacement 0.061132 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679552 0.000000 3 C 5.786334 2.495703 0.000000 4 C 5.035457 3.767788 3.027816 0.000000 5 C 1.506724 2.311992 4.281796 3.786802 0.000000 6 C 4.286567 1.386478 1.504724 2.529525 2.780402 7 C 3.837887 2.399246 2.569708 1.466674 2.447447 8 C 2.549720 2.730843 3.840319 2.485817 1.422525 9 N 2.431047 1.344162 3.762095 4.266421 1.328398 10 O 2.836932 4.069172 4.981215 2.853979 2.372881 11 O 8.629898 5.780790 3.873954 5.054680 7.238300 12 O 8.531864 5.614875 3.173289 4.153002 7.055458 13 O 5.252516 4.779189 4.261272 1.233840 4.263779 14 O 8.734325 5.232234 3.148142 5.613235 7.257751 15 O 6.451777 3.414934 1.455185 3.213220 4.982881 16 P 8.053697 4.865818 2.624608 4.447416 6.577084 17 H 1.095258 3.984720 6.221686 5.722177 2.143019 18 H 1.096117 4.025142 6.222784 5.668779 2.145022 19 H 1.090678 4.471080 6.314789 5.018328 2.162198 20 H 4.497020 1.088859 2.694237 4.670291 3.270178 21 H 6.183676 2.573945 1.093353 4.093989 4.723349 22 H 6.307432 3.273807 1.095763 2.920839 4.820239 23 H 5.994441 4.121286 2.648149 1.100682 4.648356 24 H 3.821593 4.504075 4.905869 2.290205 3.190790 25 H 8.720027 5.843411 4.216055 5.644634 7.373231 26 H 9.442213 6.419225 3.934578 5.053406 7.955964 6 7 8 9 10 6 C 0.000000 7 C 1.418025 0.000000 8 C 2.431614 1.414979 0.000000 9 N 2.411694 2.800323 2.395626 0.000000 10 O 3.679067 2.415360 1.340343 3.592056 0.000000 11 O 4.869360 5.356806 6.579237 6.888082 7.382497 12 O 4.418555 4.782567 6.185043 6.805696 6.928537 13 O 3.662121 2.380162 2.843734 5.031641 2.599634 14 O 4.563914 5.564485 6.865739 6.551745 7.943787 15 O 2.409722 3.115282 4.400508 4.584405 5.401283 16 P 3.918995 4.628426 5.966638 6.109244 6.908716 17 H 4.760027 4.478155 3.290716 2.701658 3.641014 18 H 4.764235 4.446080 3.242766 2.758067 3.551256 19 H 4.817805 4.060729 2.651725 3.345140 2.386980 20 H 2.149719 3.397142 3.818752 2.066256 5.155842 21 H 2.145616 3.455702 4.572820 3.916244 5.809709 22 H 2.165283 2.852452 4.188143 4.454425 5.184713 23 H 2.747493 2.203837 3.463821 4.893699 3.951941 24 H 3.811236 2.406953 1.890407 4.284370 0.993372 25 H 5.128230 5.741580 6.873262 6.919028 7.743872 26 H 5.271102 5.697276 7.107349 7.651036 7.853027 11 12 13 14 15 11 O 0.000000 12 O 2.502450 0.000000 13 O 5.924343 5.027998 0.000000 14 O 2.630764 2.624894 6.744936 0.000000 15 O 2.492388 2.491829 4.352404 2.629063 0.000000 16 P 1.609706 1.613938 5.498695 1.478367 1.608134 17 H 8.801216 8.995086 5.994081 8.982597 6.756757 18 H 9.367810 9.096006 5.914696 9.211368 7.073161 19 H 8.972649 8.819777 4.973836 9.304928 6.883511 20 H 5.846012 5.796859 5.756891 4.914932 3.618300 21 H 4.213145 3.695070 5.325890 2.848331 2.082354 22 H 4.222201 2.809709 4.086353 3.363930 2.081856 23 H 4.279607 3.090383 2.013048 4.797148 2.639380 24 H 7.030378 6.426797 1.710808 7.742105 5.202238 25 H 0.972055 3.377383 6.550444 2.786123 2.860448 26 H 2.961108 0.971986 5.889478 2.721600 3.347802 16 17 18 19 20 16 P 0.000000 17 H 8.347733 0.000000 18 H 8.646488 1.762299 0.000000 19 H 8.485155 1.782220 1.778491 0.000000 20 H 4.855467 4.658931 4.721065 5.389157 0.000000 21 H 2.865965 6.530486 6.513273 6.854892 2.309327 22 H 2.828472 6.884883 6.666728 6.744433 3.535049 23 H 3.591544 6.634838 6.596809 6.064389 4.847267 24 H 6.601929 4.604482 4.510271 3.361720 5.584630 25 H 2.159880 8.774981 9.470256 9.129727 5.793984 26 H 2.161520 9.914375 9.967209 9.749302 6.507208 21 22 23 24 25 21 H 0.000000 22 H 1.774724 0.000000 23 H 3.729017 2.338721 0.000000 24 H 5.849178 4.964412 3.369384 0.000000 25 H 4.385525 4.751722 4.979823 7.493950 0.000000 26 H 4.289713 3.482232 3.971128 7.333847 3.791480 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.786450 -0.985062 0.496596 2 6 0 -1.317343 -1.878840 -0.343379 3 6 0 0.841762 -0.721751 -0.820812 4 6 0 -0.702063 1.838370 -0.341169 5 6 0 -3.323554 -0.847397 0.163129 6 6 0 -0.618318 -0.687037 -0.458661 7 6 0 -1.334103 0.518342 -0.245328 8 6 0 -2.711410 0.433123 0.067602 9 7 0 -2.625138 -1.958384 -0.043186 10 8 0 -3.470113 1.518273 0.275788 11 8 0 3.677656 0.261018 1.628553 12 8 0 3.383117 1.173574 -0.682886 13 8 0 -1.312571 2.897307 -0.172962 14 8 0 3.891309 -1.387232 -0.410698 15 8 0 1.623967 -0.276723 0.322721 16 15 0 3.221258 -0.196708 0.154328 17 1 0 -4.910780 -1.644080 1.362522 18 1 0 -5.319579 -1.450036 -0.340689 19 1 0 -5.243677 -0.018562 0.712000 20 1 0 -0.806861 -2.828110 -0.498005 21 1 0 1.145161 -1.739802 -1.079542 22 1 0 1.065183 -0.068777 -1.671932 23 1 0 0.375086 1.872370 -0.564986 24 1 0 -2.884985 2.313109 0.163329 25 1 0 3.746485 -0.501856 2.227032 26 1 0 4.253013 1.216831 -1.114356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9800054 0.2417642 0.2078781 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1260.4645487034 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39438087 A.U. after 13 cycles Convg = 0.5077D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001974951 RMS 0.000442808 Step number 13 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.67D-01 RLast= 1.97D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00441 0.00872 0.01224 0.01434 0.01636 Eigenvalues --- 0.01890 0.01992 0.02069 0.02193 0.02281 Eigenvalues --- 0.02494 0.02747 0.04025 0.04504 0.05349 Eigenvalues --- 0.05497 0.07049 0.07319 0.07381 0.07625 Eigenvalues --- 0.10733 0.11829 0.14037 0.14100 0.14223 Eigenvalues --- 0.15492 0.15994 0.15999 0.16001 0.16009 Eigenvalues --- 0.16082 0.16155 0.17666 0.19666 0.21579 Eigenvalues --- 0.21647 0.21879 0.23400 0.23597 0.23705 Eigenvalues --- 0.24937 0.25010 0.25066 0.26025 0.28586 Eigenvalues --- 0.33295 0.34247 0.34493 0.34663 0.34678 Eigenvalues --- 0.34715 0.34765 0.38209 0.41337 0.42380 Eigenvalues --- 0.43377 0.44063 0.46051 0.48211 0.51760 Eigenvalues --- 0.52468 0.53787 0.62181 0.76964 0.77220 Eigenvalues --- 0.78814 0.81699 0.89196 0.93750 0.99816 Eigenvalues --- 1.01214 1.026331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.40977 0.05632 -0.51178 0.15723 -0.00576 DIIS coeff's: -0.07924 -0.03552 -0.03360 0.01908 0.04408 DIIS coeff's: -0.01600 0.00390 -0.00849 Cosine: 0.812 > 0.500 Length: 1.770 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.07398698 RMS(Int)= 0.00106128 Iteration 2 RMS(Cart)= 0.00212649 RMS(Int)= 0.00005362 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00005361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005361 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84730 -0.00011 0.00036 -0.00029 0.00007 2.84737 R2 2.06974 -0.00005 -0.00014 -0.00010 -0.00025 2.06949 R3 2.07136 0.00001 0.00019 0.00001 0.00020 2.07156 R4 2.06108 -0.00002 -0.00003 -0.00002 -0.00005 2.06103 R5 2.62006 0.00003 -0.00124 0.00022 -0.00103 2.61903 R6 2.54010 0.00027 0.00132 0.00019 0.00150 2.54159 R7 2.05765 -0.00024 0.00040 -0.00060 -0.00019 2.05745 R8 2.84352 -0.00076 -0.00148 0.00019 -0.00129 2.84222 R9 2.74990 -0.00007 -0.00025 0.00007 -0.00018 2.74972 R10 2.06614 -0.00004 -0.00030 -0.00012 -0.00042 2.06571 R11 2.07069 0.00001 0.00154 -0.00005 0.00148 2.07217 R12 2.77161 -0.00078 0.00073 -0.00064 0.00008 2.77169 R13 2.33162 -0.00064 0.00043 -0.00042 0.00001 2.33163 R14 2.07999 0.00048 0.00005 -0.00005 -0.00000 2.07999 R15 2.68818 0.00025 0.00140 0.00008 0.00149 2.68967 R16 2.51031 0.00038 -0.00101 0.00016 -0.00085 2.50946 R17 2.67968 -0.00113 -0.00111 0.00094 -0.00016 2.67952 R18 2.67392 -0.00093 -0.00221 -0.00046 -0.00266 2.67126 R19 2.53288 -0.00066 -0.00023 -0.00003 -0.00026 2.53262 R20 1.87720 -0.00029 0.00079 0.00002 0.00080 1.87800 R21 3.04190 0.00023 -0.00129 0.00032 -0.00096 3.04094 R22 1.83692 -0.00016 0.00050 -0.00034 0.00016 1.83708 R23 3.04990 0.00054 -0.00103 0.00058 -0.00045 3.04945 R24 1.83679 -0.00015 0.00051 -0.00031 0.00020 1.83699 R25 2.79371 0.00014 0.00039 -0.00019 0.00020 2.79391 R26 3.03893 0.00009 -0.00090 0.00062 -0.00028 3.03865 A1 1.91789 -0.00010 -0.00007 -0.00022 -0.00029 1.91760 A2 1.91977 0.00002 0.00024 -0.00001 0.00024 1.92000 A3 1.94955 0.00006 -0.00025 0.00010 -0.00015 1.94941 A4 1.86865 0.00004 0.00004 0.00014 0.00018 1.86883 A5 1.90653 0.00002 0.00052 0.00027 0.00079 1.90732 A6 1.89955 -0.00005 -0.00047 -0.00029 -0.00076 1.89879 A7 2.16515 -0.00044 -0.00095 -0.00007 -0.00102 2.16413 A8 2.09580 0.00022 0.00122 0.00018 0.00139 2.09720 A9 2.02224 0.00022 -0.00025 -0.00012 -0.00038 2.02186 A10 1.90223 -0.00072 0.00070 0.00136 0.00205 1.90428 A11 1.92591 0.00022 0.00118 0.00055 0.00171 1.92762 A12 1.95093 -0.00003 -0.00470 -0.00026 -0.00498 1.94595 A13 1.89817 0.00074 0.00297 -0.00124 0.00173 1.89990 A14 1.89499 -0.00010 -0.00094 0.00073 -0.00021 1.89478 A15 1.89070 -0.00009 0.00101 -0.00118 -0.00019 1.89051 A16 2.15352 0.00035 -0.00159 0.00064 -0.00070 2.15282 A17 2.05196 -0.00040 -0.00048 -0.00015 -0.00038 2.05158 A18 2.07766 0.00005 0.00135 -0.00049 0.00111 2.07877 A19 2.11170 0.00026 -0.00110 0.00085 -0.00027 2.11143 A20 2.05830 -0.00011 0.00111 -0.00062 0.00046 2.05877 A21 2.11317 -0.00015 0.00001 -0.00021 -0.00018 2.11299 A22 2.08219 0.00170 0.00595 -0.00040 0.00553 2.08772 A23 2.05294 0.00027 0.00090 -0.00032 0.00056 2.05351 A24 2.14792 -0.00197 -0.00683 0.00072 -0.00614 2.14178 A25 2.13850 -0.00153 -0.00244 -0.00018 -0.00261 2.13589 A26 2.08073 0.00104 0.00192 0.00004 0.00198 2.08270 A27 2.06396 0.00049 0.00040 0.00014 0.00060 2.06456 A28 2.08051 -0.00015 -0.00044 0.00021 -0.00022 2.08029 A29 2.06550 0.00052 0.00132 -0.00015 0.00113 2.06663 A30 2.13717 -0.00037 -0.00080 -0.00006 -0.00090 2.13627 A31 2.09062 -0.00003 -0.00004 0.00027 0.00026 2.09088 A32 1.87213 -0.00085 -0.00405 -0.00017 -0.00422 1.86791 A33 1.93990 -0.00005 0.00016 -0.00107 -0.00090 1.93900 A34 1.93672 0.00002 0.00114 -0.00081 0.00033 1.93705 A35 2.05650 -0.00029 0.00105 -0.00180 -0.00074 2.05576 A36 1.77749 -0.00000 0.00051 -0.00020 0.00017 1.77765 A37 2.03813 -0.00007 -0.00010 0.00019 0.00011 2.03824 A38 1.77202 0.00018 0.00035 0.00044 0.00067 1.77269 A39 2.02640 -0.00005 0.00022 -0.00006 0.00017 2.02658 A40 1.76825 -0.00000 -0.00053 -0.00038 -0.00104 1.76721 A41 2.03771 -0.00003 -0.00015 -0.00002 -0.00013 2.03759 D1 -2.19085 -0.00001 -0.00845 -0.00859 -0.01704 -2.20789 D2 0.95469 -0.00014 -0.01055 -0.01055 -0.02110 0.93360 D3 2.03935 -0.00001 -0.00860 -0.00863 -0.01723 2.02212 D4 -1.09829 -0.00014 -0.01070 -0.01058 -0.02128 -1.11957 D5 -0.07198 -0.00001 -0.00800 -0.00833 -0.01633 -0.08831 D6 3.07357 -0.00013 -0.01011 -0.01028 -0.02039 3.05318 D7 -3.12516 0.00016 0.00877 -0.00032 0.00847 -3.11669 D8 -0.00005 0.00022 0.00558 -0.00033 0.00525 0.00520 D9 0.01755 -0.00008 0.00440 0.00072 0.00514 0.02269 D10 -3.14052 -0.00002 0.00121 0.00072 0.00192 -3.13860 D11 -0.00056 -0.00010 -0.00622 0.00131 -0.00489 -0.00545 D12 3.13996 0.00013 -0.00202 0.00030 -0.00169 3.13827 D13 -1.95529 -0.00076 -0.09840 -0.00064 -0.09904 -2.05433 D14 1.20372 -0.00085 -0.09509 -0.00062 -0.09572 1.10800 D15 0.12794 -0.00016 -0.09362 -0.00098 -0.09461 0.03334 D16 -2.99623 -0.00025 -0.09031 -0.00097 -0.09129 -3.08752 D17 2.23318 -0.00014 -0.09474 -0.00228 -0.09700 2.13618 D18 -0.89099 -0.00023 -0.09143 -0.00226 -0.09369 -0.98468 D19 -3.11570 0.00056 0.00983 0.01097 0.02079 -3.09491 D20 1.06708 0.00027 0.00622 0.01024 0.01645 1.08353 D21 -0.98677 0.00002 0.00390 0.01193 0.01584 -0.97094 D22 3.12747 -0.00029 0.00137 0.00291 0.00430 3.13177 D23 -0.01077 -0.00048 0.00958 0.00021 0.00977 -0.00100 D24 -0.02544 0.00012 0.00576 0.00325 0.00903 -0.01642 D25 3.11950 -0.00007 0.01397 0.00055 0.01450 3.13399 D26 3.13952 -0.00002 0.00206 0.00221 0.00426 -3.13940 D27 -0.00527 0.00016 0.00556 0.00002 0.00558 0.00031 D28 -0.00615 0.00011 0.00423 0.00423 0.00844 0.00229 D29 3.13225 0.00029 0.00774 0.00204 0.00976 -3.14118 D30 3.14131 0.00005 0.00317 -0.00129 0.00189 -3.13998 D31 0.00367 -0.00007 0.00109 -0.00325 -0.00217 0.00151 D32 -3.14070 -0.00036 0.00815 -0.00137 0.00670 -3.13401 D33 -0.00243 -0.00017 -0.00002 0.00130 0.00129 -0.00114 D34 -0.01626 -0.00026 0.00490 -0.00139 0.00349 -0.01276 D35 3.12202 -0.00007 -0.00327 0.00128 -0.00192 3.12010 D36 -3.13941 0.00020 -0.01235 -0.00058 -0.01300 3.13077 D37 0.00552 0.00001 -0.01601 0.00170 -0.01438 -0.00886 D38 0.00538 0.00002 -0.00462 -0.00317 -0.00775 -0.00236 D39 -3.13287 -0.00017 -0.00828 -0.00088 -0.00912 3.14119 D40 -3.13468 -0.00033 -0.00204 0.00003 -0.00199 -3.13667 D41 0.00361 -0.00015 0.00162 -0.00223 -0.00063 0.00298 D42 -3.00714 0.00050 0.01826 0.00977 0.02813 -2.97901 D43 -0.78106 0.00040 0.01889 0.00965 0.02855 -0.75251 D44 1.45531 0.00046 0.01900 0.01010 0.02900 1.48432 D45 1.64385 0.00012 0.01169 0.00422 0.01584 1.65969 D46 -0.58976 0.00024 0.01128 0.00418 0.01546 -0.57430 D47 -2.81564 0.00031 0.01170 0.00453 0.01631 -2.79933 D48 -3.10014 0.00033 0.01614 0.00737 0.02361 -3.07652 D49 1.35502 0.00029 0.01607 0.00757 0.02354 1.37856 D50 -0.86349 0.00037 0.01626 0.00795 0.02421 -0.83928 Item Value Threshold Converged? Maximum Force 0.001975 0.002500 YES RMS Force 0.000443 0.001667 YES Maximum Displacement 0.257921 0.010000 NO RMS Displacement 0.074041 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.680348 0.000000 3 C 5.785653 2.498659 0.000000 4 C 5.036231 3.766435 3.016389 0.000000 5 C 1.506762 2.312464 4.280908 3.787353 0.000000 6 C 4.286021 1.385932 1.504040 2.527679 2.779802 7 C 3.836958 2.399116 2.564740 1.466718 2.446754 8 C 2.550237 2.731275 3.835977 2.486087 1.423313 9 N 2.431041 1.344954 3.764262 4.265859 1.327949 10 O 2.838687 4.069556 4.974750 2.853941 2.374246 11 O 8.651338 5.843466 3.872949 4.911023 7.253860 12 O 8.510121 5.634183 3.185896 4.059492 7.036813 13 O 5.254442 4.778585 4.249862 1.233844 4.265281 14 O 8.756032 5.277293 3.137186 5.525338 7.273345 15 O 6.462260 3.462100 1.455090 3.107027 4.990817 16 P 8.063616 4.911206 2.623812 4.337811 6.583765 17 H 1.095127 3.979540 6.222260 5.731791 2.142746 18 H 1.096222 4.032786 6.222699 5.659338 2.145306 19 H 1.090650 4.471028 6.312280 5.020148 2.162108 20 H 4.497382 1.088757 2.701309 4.668916 3.270210 21 H 6.189440 2.577408 1.093128 4.088870 4.728037 22 H 6.291687 3.243747 1.096548 2.967830 4.806749 23 H 5.994294 4.117742 2.633064 1.100682 4.647743 24 H 3.823193 4.500447 4.892940 2.285970 3.190264 25 H 8.782072 5.936212 4.220265 5.517598 7.424112 26 H 9.414689 6.429790 3.937984 4.966707 7.931683 6 7 8 9 10 6 C 0.000000 7 C 1.417939 0.000000 8 C 2.430770 1.413571 0.000000 9 N 2.411256 2.799670 2.395810 0.000000 10 O 3.677751 2.413400 1.340205 3.592597 0.000000 11 O 4.871568 5.294887 6.533922 6.949644 7.294853 12 O 4.414558 4.736192 6.138388 6.814366 6.856925 13 O 3.660544 2.379764 2.844564 5.031903 2.600343 14 O 4.562899 5.526712 6.842478 6.597766 7.898206 15 O 2.410844 3.064847 4.367144 4.624797 5.343910 16 P 3.918727 4.579390 5.930579 6.150332 6.844608 17 H 4.759181 4.481776 3.296270 2.693886 3.650261 18 H 4.764297 4.440226 3.237552 2.766817 3.544182 19 H 4.816817 4.059807 2.652355 3.344310 2.389654 20 H 2.149990 3.397356 3.819058 2.066629 5.156115 21 H 2.146075 3.456440 4.575390 3.921838 5.811656 22 H 2.161752 2.873706 4.195805 4.426086 5.202887 23 H 2.744073 2.203630 3.463461 4.891491 3.951866 24 H 3.805492 2.400916 1.887757 4.282096 0.993796 25 H 5.148876 5.699711 6.855248 7.018300 7.682483 26 H 5.260658 5.650152 7.058460 7.651944 7.781271 11 12 13 14 15 11 O 0.000000 12 O 2.502040 0.000000 13 O 5.746295 4.911964 0.000000 14 O 2.630499 2.624919 6.642792 0.000000 15 O 2.492563 2.490467 4.239175 2.628921 0.000000 16 P 1.609197 1.613701 5.370867 1.478473 1.607985 17 H 8.863903 9.005036 6.007049 9.021600 6.791026 18 H 9.390866 9.058416 5.903826 9.242831 7.084847 19 H 8.956882 8.781013 4.977238 9.304558 6.871434 20 H 5.953320 5.843335 5.756155 4.996149 3.697111 21 H 4.208394 3.724640 5.321891 2.849527 2.083351 22 H 4.224937 2.824782 4.134146 3.331433 2.082209 23 H 4.113387 2.983715 2.013706 4.687362 2.511882 24 H 6.896343 6.331400 1.708754 7.667404 5.115066 25 H 0.972139 3.374960 6.389837 2.776552 2.874527 26 H 2.968608 0.972093 5.780438 2.718199 3.344568 16 17 18 19 20 16 P 0.000000 17 H 8.385222 0.000000 18 H 8.656784 1.762394 0.000000 19 H 8.470333 1.782591 1.778071 0.000000 20 H 4.937392 4.650148 4.731746 5.388516 0.000000 21 H 2.873860 6.521982 6.535684 6.858748 2.313875 22 H 2.820717 6.871142 6.634627 6.741028 3.492934 23 H 3.457426 6.644248 6.585525 6.065693 4.843486 24 H 6.505180 4.614021 4.502580 3.365609 5.580845 25 H 2.158869 8.878237 9.541534 9.150334 5.933978 26 H 2.161608 9.918260 9.922018 9.706628 6.543670 21 22 23 24 25 21 H 0.000000 22 H 1.775053 0.000000 23 H 3.717591 2.397910 0.000000 24 H 5.844965 4.991564 3.365593 0.000000 25 H 4.376742 4.754080 4.827341 7.381744 0.000000 26 H 4.312946 3.479894 3.877121 7.241057 3.789833 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.823559 -0.875868 0.467989 2 6 0 -1.375153 -1.908502 -0.298253 3 6 0 0.829367 -0.828145 -0.763241 4 6 0 -0.624076 1.781967 -0.346800 5 6 0 -3.351081 -0.797268 0.158208 6 6 0 -0.632464 -0.744655 -0.419419 7 6 0 -1.306697 0.488756 -0.233250 8 6 0 -2.688804 0.458885 0.061829 9 7 0 -2.691113 -1.935463 -0.021802 10 8 0 -3.406381 1.574410 0.253764 11 8 0 3.663872 0.371384 1.587599 12 8 0 3.356049 1.112332 -0.782304 13 8 0 -1.195028 2.865642 -0.198365 14 8 0 3.879339 -1.419319 -0.327207 15 8 0 1.608735 -0.269495 0.331192 16 15 0 3.205004 -0.194213 0.152659 17 1 0 -4.988613 -1.535230 1.326652 18 1 0 -5.362712 -1.311940 -0.381043 19 1 0 -5.243316 0.107516 0.683112 20 1 0 -0.897968 -2.878160 -0.430345 21 1 0 1.127353 -1.869036 -0.913834 22 1 0 1.059755 -0.268005 -1.677342 23 1 0 0.453644 1.770813 -0.570173 24 1 0 -2.785237 2.342383 0.144093 25 1 0 3.763341 -0.349398 2.232296 26 1 0 4.218598 1.121854 -1.230505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9924033 0.2434696 0.2091477 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.9468591045 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39456597 A.U. after 12 cycles Convg = 0.9836D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000742641 RMS 0.000202020 Step number 14 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.19D+00 RLast= 2.53D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00383 0.00682 0.01281 0.01435 0.01628 Eigenvalues --- 0.01890 0.01993 0.02068 0.02132 0.02253 Eigenvalues --- 0.02335 0.02857 0.03610 0.04650 0.05353 Eigenvalues --- 0.05499 0.07074 0.07320 0.07367 0.07627 Eigenvalues --- 0.09273 0.11850 0.14055 0.14065 0.14233 Eigenvalues --- 0.15399 0.15981 0.15998 0.16002 0.16010 Eigenvalues --- 0.16071 0.16098 0.17522 0.19922 0.21581 Eigenvalues --- 0.21599 0.21860 0.23363 0.23643 0.23930 Eigenvalues --- 0.24963 0.25042 0.25066 0.26665 0.28421 Eigenvalues --- 0.33220 0.34262 0.34521 0.34661 0.34682 Eigenvalues --- 0.34707 0.34749 0.38078 0.41567 0.41940 Eigenvalues --- 0.43320 0.44080 0.46590 0.48597 0.51651 Eigenvalues --- 0.52416 0.53827 0.62528 0.76964 0.77304 Eigenvalues --- 0.78979 0.82250 0.91114 0.93910 0.99813 Eigenvalues --- 1.00980 1.024031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.01128 -0.77945 -0.46505 0.21202 -0.14805 DIIS coeff's: 0.13819 -0.03529 0.05966 0.05574 -0.01838 DIIS coeff's: -0.06690 0.03212 0.00099 0.00314 Cosine: 0.669 > 0.500 Length: 2.128 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03289942 RMS(Int)= 0.00051225 Iteration 2 RMS(Cart)= 0.00067880 RMS(Int)= 0.00004858 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00004858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84737 -0.00012 0.00012 -0.00027 -0.00015 2.84722 R2 2.06949 -0.00005 -0.00034 -0.00007 -0.00042 2.06907 R3 2.07156 0.00002 0.00027 0.00005 0.00032 2.07188 R4 2.06103 0.00004 -0.00023 0.00026 0.00003 2.06106 R5 2.61903 0.00021 0.00009 0.00008 0.00018 2.61921 R6 2.54159 -0.00014 0.00046 -0.00045 0.00003 2.54162 R7 2.05745 -0.00016 -0.00006 0.00002 -0.00004 2.05741 R8 2.84222 0.00002 0.00042 -0.00058 -0.00016 2.84206 R9 2.74972 -0.00009 0.00044 -0.00032 0.00012 2.74984 R10 2.06571 0.00005 -0.00020 0.00035 0.00015 2.06587 R11 2.07217 -0.00007 -0.00034 0.00026 -0.00008 2.07209 R12 2.77169 -0.00038 0.00011 -0.00017 -0.00006 2.77163 R13 2.33163 -0.00031 -0.00075 -0.00010 -0.00085 2.33077 R14 2.07999 -0.00017 0.00138 -0.00017 0.00122 2.08120 R15 2.68967 -0.00024 0.00028 -0.00055 -0.00028 2.68939 R16 2.50946 0.00029 -0.00003 0.00049 0.00046 2.50992 R17 2.67952 0.00011 0.00043 -0.00084 -0.00041 2.67911 R18 2.67126 -0.00012 -0.00127 0.00069 -0.00060 2.67067 R19 2.53262 -0.00025 0.00164 -0.00052 0.00112 2.53374 R20 1.87800 -0.00022 0.00198 -0.00054 0.00144 1.87944 R21 3.04094 0.00046 0.00158 0.00038 0.00197 3.04291 R22 1.83708 -0.00024 0.00098 -0.00029 0.00069 1.83777 R23 3.04945 0.00062 0.00183 0.00068 0.00251 3.05197 R24 1.83699 -0.00025 0.00110 -0.00033 0.00076 1.83775 R25 2.79391 -0.00003 0.00007 0.00019 0.00026 2.79417 R26 3.03865 0.00038 0.00211 0.00015 0.00226 3.04091 A1 1.91760 -0.00009 -0.00086 -0.00000 -0.00086 1.91675 A2 1.92000 0.00007 0.00028 0.00018 0.00046 1.92047 A3 1.94941 0.00004 -0.00012 0.00020 0.00008 1.94949 A4 1.86883 0.00002 0.00017 0.00017 0.00035 1.86917 A5 1.90732 0.00003 0.00087 0.00034 0.00121 1.90853 A6 1.89879 -0.00008 -0.00033 -0.00090 -0.00123 1.89757 A7 2.16413 0.00000 -0.00038 0.00001 -0.00037 2.16376 A8 2.09720 -0.00003 0.00054 -0.00041 0.00014 2.09734 A9 2.02186 0.00002 -0.00018 0.00040 0.00023 2.02209 A10 1.90428 0.00001 -0.00013 -0.00126 -0.00138 1.90290 A11 1.92762 -0.00006 0.00001 -0.00055 -0.00052 1.92710 A12 1.94595 0.00015 0.00066 0.00095 0.00164 1.94759 A13 1.89990 -0.00008 -0.00038 0.00046 0.00008 1.89997 A14 1.89478 0.00007 0.00154 0.00077 0.00232 1.89710 A15 1.89051 -0.00009 -0.00179 -0.00034 -0.00211 1.88840 A16 2.15282 -0.00040 0.00048 -0.00088 -0.00056 2.15226 A17 2.05158 0.00024 0.00130 -0.00004 0.00109 2.05267 A18 2.07877 0.00016 -0.00127 0.00092 -0.00051 2.07825 A19 2.11143 0.00019 0.00015 0.00020 0.00036 2.11179 A20 2.05877 -0.00007 -0.00009 -0.00014 -0.00021 2.05855 A21 2.11299 -0.00012 -0.00005 -0.00006 -0.00015 2.11284 A22 2.08772 -0.00059 -0.00125 -0.00094 -0.00213 2.08559 A23 2.05351 -0.00016 0.00040 -0.00008 0.00034 2.05385 A24 2.14178 0.00074 0.00078 0.00095 0.00179 2.14357 A25 2.13589 0.00053 -0.00042 -0.00032 -0.00075 2.13514 A26 2.08270 -0.00061 0.00084 0.00001 0.00084 2.08355 A27 2.06456 0.00009 -0.00035 0.00031 -0.00011 2.06445 A28 2.08029 0.00011 0.00060 -0.00029 0.00029 2.08058 A29 2.06663 0.00008 -0.00134 -0.00032 -0.00160 2.06503 A30 2.13627 -0.00019 0.00064 0.00060 0.00131 2.13758 A31 2.09088 0.00007 -0.00008 0.00009 -0.00002 2.09086 A32 1.86791 0.00019 0.00154 0.00020 0.00174 1.86965 A33 1.93900 -0.00006 -0.00100 -0.00056 -0.00156 1.93744 A34 1.93705 -0.00003 -0.00045 -0.00034 -0.00079 1.93626 A35 2.05576 -0.00026 -0.00189 -0.00062 -0.00251 2.05325 A36 1.77765 0.00005 0.00014 0.00019 0.00049 1.77814 A37 2.03824 -0.00003 0.00029 -0.00008 0.00019 2.03843 A38 1.77269 0.00006 0.00083 -0.00040 0.00056 1.77325 A39 2.02658 -0.00006 -0.00044 -0.00002 -0.00047 2.02610 A40 1.76721 0.00005 -0.00012 0.00001 0.00004 1.76725 A41 2.03759 -0.00004 -0.00082 0.00025 -0.00061 2.03697 D1 -2.20789 -0.00010 -0.01333 -0.01440 -0.02773 -2.23563 D2 0.93360 -0.00007 -0.01552 -0.01240 -0.02792 0.90568 D3 2.02212 -0.00012 -0.01320 -0.01472 -0.02792 1.99420 D4 -1.11957 -0.00009 -0.01539 -0.01272 -0.02810 -1.14768 D5 -0.08831 -0.00010 -0.01290 -0.01384 -0.02674 -0.11505 D6 3.05318 -0.00006 -0.01509 -0.01184 -0.02692 3.02626 D7 -3.11669 -0.00002 -0.00083 0.00374 0.00284 -3.11385 D8 0.00520 -0.00002 0.00265 0.00026 0.00292 0.00812 D9 0.02269 0.00002 -0.00063 0.00251 0.00184 0.02453 D10 -3.13860 0.00002 0.00286 -0.00097 0.00191 -3.13668 D11 -0.00545 0.00002 0.00066 -0.00234 -0.00169 -0.00714 D12 3.13827 -0.00002 0.00046 -0.00116 -0.00073 3.13754 D13 -2.05433 0.00023 0.02059 -0.00111 0.01948 -2.03485 D14 1.10800 0.00025 0.01685 0.00257 0.01942 1.12742 D15 0.03334 0.00011 0.02006 -0.00167 0.01840 0.05174 D16 -3.08752 0.00012 0.01632 0.00201 0.01834 -3.06918 D17 2.13618 0.00004 0.01833 -0.00184 0.01647 2.15265 D18 -0.98468 0.00006 0.01459 0.00184 0.01641 -0.96827 D19 -3.09491 0.00004 0.01871 0.00810 0.02682 -3.06809 D20 1.08353 0.00015 0.01897 0.00925 0.02823 1.11176 D21 -0.97094 0.00027 0.02045 0.00897 0.02940 -0.94153 D22 3.13177 -0.00013 0.01370 0.00037 0.01405 -3.13736 D23 -0.00100 -0.00015 0.01527 0.00024 0.01553 0.01453 D24 -0.01642 0.00022 0.02247 0.00020 0.02265 0.00624 D25 3.13399 0.00020 0.02404 0.00007 0.02413 -3.12506 D26 -3.13940 0.00001 0.00371 -0.00017 0.00357 -3.13583 D27 0.00031 -0.00003 0.00684 -0.00200 0.00480 0.00511 D28 0.00229 -0.00002 0.00595 -0.00223 0.00376 0.00605 D29 -3.14118 -0.00007 0.00909 -0.00406 0.00499 -3.13619 D30 -3.13998 -0.00004 -0.00283 0.00128 -0.00155 -3.14153 D31 0.00151 0.00000 -0.00502 0.00328 -0.00173 -0.00022 D32 -3.13401 -0.00002 0.00002 0.00065 0.00072 -3.13328 D33 -0.00114 -0.00000 -0.00149 0.00078 -0.00074 -0.00188 D34 -0.01276 -0.00004 0.00374 -0.00297 0.00075 -0.01201 D35 3.12010 -0.00002 0.00224 -0.00284 -0.00071 3.11939 D36 3.13077 0.00005 -0.00416 0.00028 -0.00383 3.12695 D37 -0.00886 0.00009 -0.00731 0.00218 -0.00511 -0.01397 D38 -0.00236 0.00002 -0.00251 0.00016 -0.00240 -0.00477 D39 3.14119 0.00007 -0.00566 0.00206 -0.00369 3.13750 D40 -3.13667 0.00004 0.00093 -0.00176 -0.00085 -3.13751 D41 0.00298 -0.00001 0.00407 -0.00365 0.00043 0.00341 D42 -2.97901 0.00042 0.01539 0.01051 0.02580 -2.95321 D43 -0.75251 0.00037 0.01512 0.01059 0.02570 -0.72680 D44 1.48432 0.00034 0.01481 0.01055 0.02548 1.50979 D45 1.65969 0.00009 0.00599 0.00427 0.01034 1.67004 D46 -0.57430 0.00013 0.00580 0.00422 0.01003 -0.56427 D47 -2.79933 0.00018 0.00725 0.00391 0.01107 -2.78826 D48 -3.07652 0.00027 0.01287 0.00698 0.01974 -3.05679 D49 1.37856 0.00019 0.01208 0.00688 0.01906 1.39762 D50 -0.83928 0.00025 0.01329 0.00673 0.02002 -0.81926 Item Value Threshold Converged? Maximum Force 0.000743 0.002500 YES RMS Force 0.000202 0.001667 YES Maximum Displacement 0.137948 0.010000 NO RMS Displacement 0.033013 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.680349 0.000000 3 C 5.784982 2.497118 0.000000 4 C 5.036573 3.766181 3.017426 0.000000 5 C 1.506682 2.312670 4.280395 3.787462 0.000000 6 C 4.285673 1.386026 1.503956 2.526941 2.779541 7 C 3.836773 2.399256 2.565729 1.466685 2.446561 8 C 2.550302 2.731237 3.836138 2.486400 1.423166 9 N 2.431018 1.344968 3.762987 4.265823 1.328191 10 O 2.837302 4.070018 4.976725 2.856505 2.373494 11 O 8.657063 5.832076 3.873470 4.947935 7.258316 12 O 8.487172 5.633350 3.197601 4.017757 7.016697 13 O 5.254792 4.777969 4.250538 1.233393 4.265141 14 O 8.767248 5.286877 3.126868 5.509020 7.281666 15 O 6.461415 3.451546 1.455155 3.127243 4.989618 16 P 8.063528 4.909600 2.622924 4.335091 6.582944 17 H 1.094906 3.971888 6.220734 5.742168 2.141890 18 H 1.096390 4.040698 6.221649 5.647278 2.145697 19 H 1.090665 4.470493 6.312456 5.022544 2.162106 20 H 4.497502 1.088734 2.698957 4.668427 3.270516 21 H 6.186648 2.574771 1.093209 4.089021 4.725743 22 H 6.292761 3.248702 1.096505 2.958639 4.808160 23 H 5.995321 4.118244 2.634808 1.101325 4.648658 24 H 3.822868 4.503588 4.898245 2.290956 3.191364 25 H 8.821214 5.939845 4.225257 5.583583 7.458643 26 H 9.388550 6.428914 3.942788 4.912595 7.908379 6 7 8 9 10 6 C 0.000000 7 C 1.417722 0.000000 8 C 2.430236 1.413256 0.000000 9 N 2.411114 2.799658 2.395786 0.000000 10 O 3.678338 2.414506 1.340800 3.592413 0.000000 11 O 4.873753 5.313394 6.549733 6.942008 7.319925 12 O 4.406797 4.709492 6.108611 6.806211 6.818993 13 O 3.659308 2.378989 2.844571 5.031619 2.602887 14 O 4.562622 5.521685 6.842607 6.610151 7.896629 15 O 2.409643 3.074128 4.372649 4.616847 5.354245 16 P 3.917059 4.577508 5.928675 6.149395 6.843505 17 H 4.758385 4.487475 3.303981 2.682898 3.661981 18 H 4.763823 4.432650 3.228177 2.778290 3.527132 19 H 4.816736 4.060775 2.653963 3.343452 2.390610 20 H 2.150142 3.397435 3.819003 2.066769 5.156531 21 H 2.145689 3.456307 4.573977 3.918878 5.811811 22 H 2.162808 2.870870 4.194512 4.430055 5.202292 23 H 2.744373 2.204831 3.464592 4.892205 3.955104 24 H 3.808867 2.404615 1.890004 4.284206 0.994556 25 H 5.169298 5.746693 6.904539 7.032301 7.745988 26 H 5.248733 5.616082 7.022195 7.643603 7.734385 11 12 13 14 15 11 O 0.000000 12 O 2.504377 0.000000 13 O 5.783398 4.859060 0.000000 14 O 2.631664 2.625795 6.622744 0.000000 15 O 2.494862 2.492462 4.255709 2.629574 0.000000 16 P 1.610238 1.615030 5.364003 1.478610 1.609180 17 H 8.871650 8.986420 6.019187 9.042613 6.791019 18 H 9.395629 9.037945 5.889798 9.251143 7.083750 19 H 8.962342 8.749930 4.980066 9.310785 6.870164 20 H 5.929547 5.854157 5.755323 5.010100 3.679749 21 H 4.206679 3.758129 5.321713 2.856872 2.083522 22 H 4.226175 2.836930 4.127667 3.290761 2.083917 23 H 4.171568 2.945344 2.013550 4.668311 2.548974 24 H 6.930968 6.289904 1.712633 7.663127 5.132088 25 H 0.972504 3.375072 6.460530 2.769108 2.888589 26 H 2.975619 0.972497 5.713186 2.716023 3.344980 16 17 18 19 20 16 P 0.000000 17 H 8.390070 0.000000 18 H 8.656002 1.762578 0.000000 19 H 8.466564 1.783187 1.777440 0.000000 20 H 4.935422 4.638586 4.744335 5.387624 0.000000 21 H 2.885163 6.516773 6.533917 6.856836 2.310602 22 H 2.808375 6.871009 6.633582 6.744640 3.500223 23 H 3.463430 6.656789 6.572388 6.068920 4.843604 24 H 6.505953 4.627581 4.485647 3.366781 5.584008 25 H 2.159019 8.921238 9.576425 9.192243 5.915165 26 H 2.162569 9.898931 9.896958 9.671238 6.557678 21 22 23 24 25 21 H 0.000000 22 H 1.773732 0.000000 23 H 3.718571 2.377176 0.000000 24 H 5.848740 4.992179 3.371095 0.000000 25 H 4.369901 4.752985 4.907236 7.455066 0.000000 26 H 4.343759 3.476089 3.821762 7.188208 3.788280 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.823890 -0.875018 0.463417 2 6 0 -1.373950 -1.908490 -0.294746 3 6 0 0.829204 -0.830758 -0.764012 4 6 0 -0.623323 1.781694 -0.351560 5 6 0 -3.350698 -0.796530 0.157419 6 6 0 -0.632017 -0.744340 -0.418690 7 6 0 -1.306231 0.489039 -0.233901 8 6 0 -2.687873 0.459230 0.061853 9 7 0 -2.690269 -1.935159 -0.019918 10 8 0 -3.406509 1.574214 0.257083 11 8 0 3.675997 0.306797 1.603584 12 8 0 3.328952 1.162813 -0.724227 13 8 0 -1.190842 2.864827 -0.190309 14 8 0 3.885644 -1.383094 -0.402899 15 8 0 1.610247 -0.294776 0.340601 16 15 0 3.204373 -0.191470 0.146819 17 1 0 -4.992719 -1.555949 1.304041 18 1 0 -5.364980 -1.285283 -0.397383 19 1 0 -5.238702 0.104801 0.703077 20 1 0 -0.896127 -2.878193 -0.423989 21 1 0 1.120719 -1.871084 -0.930886 22 1 0 1.064074 -0.259755 -1.670165 23 1 0 0.449900 1.771349 -0.598544 24 1 0 -2.786923 2.344630 0.148860 25 1 0 3.813657 -0.447140 2.202243 26 1 0 4.182160 1.199578 -1.189452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9924643 0.2435766 0.2092429 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.8552030344 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39462786 A.U. after 12 cycles Convg = 0.6639D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001059083 RMS 0.000248909 Step number 15 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.55D+00 RLast= 1.19D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00240 0.00502 0.01421 0.01537 0.01631 Eigenvalues --- 0.01889 0.01967 0.02040 0.02075 0.02225 Eigenvalues --- 0.02381 0.03059 0.03252 0.04761 0.05373 Eigenvalues --- 0.05508 0.07088 0.07322 0.07358 0.07630 Eigenvalues --- 0.09187 0.11837 0.14060 0.14074 0.14253 Eigenvalues --- 0.15396 0.15975 0.15998 0.16002 0.16009 Eigenvalues --- 0.16059 0.16106 0.17511 0.20037 0.21592 Eigenvalues --- 0.21667 0.22020 0.23345 0.23682 0.24263 Eigenvalues --- 0.24884 0.25024 0.25066 0.27259 0.28315 Eigenvalues --- 0.33216 0.34256 0.34519 0.34662 0.34683 Eigenvalues --- 0.34709 0.34750 0.38142 0.41608 0.41889 Eigenvalues --- 0.43334 0.44071 0.47052 0.50452 0.51596 Eigenvalues --- 0.52365 0.53812 0.65824 0.76964 0.77278 Eigenvalues --- 0.79252 0.82283 0.93041 0.95157 0.99807 Eigenvalues --- 1.00644 1.029101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.474 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.72731 0.03754 -1.29338 0.10198 0.46474 DIIS coeff's: -0.12689 -0.03536 0.11188 0.02345 0.00266 DIIS coeff's: 0.00335 -0.01258 -0.03251 0.02780 Cosine: 0.507 > 0.500 Length: 1.997 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.03921244 RMS(Int)= 0.00075091 Iteration 2 RMS(Cart)= 0.00097479 RMS(Int)= 0.00004971 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00004971 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84722 -0.00011 -0.00044 -0.00001 -0.00046 2.84676 R2 2.06907 -0.00003 -0.00031 -0.00025 -0.00056 2.06851 R3 2.07188 0.00002 0.00016 0.00032 0.00048 2.07236 R4 2.06106 0.00004 0.00002 0.00018 0.00021 2.06127 R5 2.61921 0.00025 0.00044 0.00026 0.00071 2.61992 R6 2.54162 -0.00013 0.00006 -0.00043 -0.00036 2.54126 R7 2.05741 -0.00016 -0.00057 0.00035 -0.00022 2.05719 R8 2.84206 -0.00001 0.00015 -0.00002 0.00012 2.84219 R9 2.74984 -0.00009 -0.00011 -0.00000 -0.00011 2.74973 R10 2.06587 -0.00003 0.00010 -0.00008 0.00002 2.06588 R11 2.07209 -0.00007 -0.00014 0.00005 -0.00009 2.07200 R12 2.77163 -0.00039 -0.00075 0.00056 -0.00019 2.77145 R13 2.33077 0.00020 -0.00077 0.00054 -0.00024 2.33054 R14 2.08120 -0.00043 0.00069 -0.00046 0.00023 2.08143 R15 2.68939 -0.00018 -0.00022 -0.00042 -0.00065 2.68874 R16 2.50992 0.00019 0.00061 -0.00015 0.00045 2.51037 R17 2.67911 0.00002 0.00064 -0.00088 -0.00023 2.67888 R18 2.67067 -0.00025 -0.00066 0.00059 -0.00007 2.67060 R19 2.53374 -0.00082 0.00054 -0.00044 0.00009 2.53384 R20 1.87944 -0.00106 0.00080 -0.00069 0.00011 1.87955 R21 3.04291 -0.00036 0.00148 -0.00029 0.00119 3.04409 R22 1.83777 -0.00059 0.00024 -0.00031 -0.00008 1.83769 R23 3.05197 -0.00013 0.00204 -0.00001 0.00203 3.05400 R24 1.83775 -0.00061 0.00029 -0.00031 -0.00002 1.83774 R25 2.79417 -0.00012 0.00010 0.00012 0.00022 2.79438 R26 3.04091 -0.00055 0.00179 -0.00048 0.00131 3.04222 A1 1.91675 -0.00004 -0.00055 -0.00027 -0.00083 1.91592 A2 1.92047 0.00006 0.00015 0.00070 0.00085 1.92132 A3 1.94949 0.00003 0.00030 -0.00033 -0.00003 1.94945 A4 1.86917 0.00001 0.00038 0.00019 0.00057 1.86975 A5 1.90853 0.00003 0.00085 0.00095 0.00180 1.91033 A6 1.89757 -0.00008 -0.00112 -0.00122 -0.00234 1.89523 A7 2.16376 0.00007 -0.00027 0.00065 0.00039 2.16415 A8 2.09734 -0.00005 0.00011 -0.00029 -0.00018 2.09715 A9 2.02209 -0.00002 0.00015 -0.00036 -0.00020 2.02188 A10 1.90290 0.00012 0.00033 -0.00040 -0.00007 1.90283 A11 1.92710 0.00001 -0.00000 -0.00042 -0.00041 1.92669 A12 1.94759 -0.00006 0.00093 -0.00022 0.00073 1.94831 A13 1.89997 -0.00001 -0.00086 0.00028 -0.00058 1.89939 A14 1.89710 -0.00007 0.00200 0.00034 0.00235 1.89945 A15 1.88840 0.00001 -0.00249 0.00045 -0.00202 1.88639 A16 2.15226 -0.00020 0.00006 -0.00006 -0.00001 2.15225 A17 2.05267 0.00004 0.00065 0.00013 0.00078 2.05345 A18 2.07825 0.00017 -0.00070 -0.00006 -0.00078 2.07748 A19 2.11179 0.00013 0.00131 -0.00100 0.00032 2.11211 A20 2.05855 -0.00001 -0.00083 0.00075 -0.00007 2.05848 A21 2.11284 -0.00012 -0.00049 0.00025 -0.00025 2.11259 A22 2.08559 0.00009 -0.00206 -0.00011 -0.00217 2.08342 A23 2.05385 -0.00025 -0.00033 -0.00008 -0.00039 2.05346 A24 2.14357 0.00016 0.00235 0.00020 0.00255 2.14612 A25 2.13514 0.00067 0.00031 0.00059 0.00089 2.13603 A26 2.08355 -0.00083 -0.00051 -0.00024 -0.00076 2.08279 A27 2.06445 0.00016 0.00025 -0.00035 -0.00012 2.06433 A28 2.08058 0.00011 0.00037 0.00021 0.00059 2.08117 A29 2.06503 0.00064 -0.00032 -0.00017 -0.00046 2.06458 A30 2.13758 -0.00075 -0.00013 -0.00004 -0.00014 2.13744 A31 2.09086 0.00002 0.00044 -0.00066 -0.00022 2.09063 A32 1.86965 -0.00051 0.00014 0.00049 0.00063 1.87028 A33 1.93744 -0.00011 -0.00133 -0.00078 -0.00210 1.93533 A34 1.93626 -0.00015 -0.00067 -0.00095 -0.00162 1.93464 A35 2.05325 -0.00013 -0.00261 0.00018 -0.00243 2.05082 A36 1.77814 0.00005 0.00054 0.00015 0.00091 1.77905 A37 2.03843 -0.00010 -0.00029 -0.00005 -0.00037 2.03806 A38 1.77325 0.00004 0.00097 -0.00042 0.00073 1.77398 A39 2.02610 -0.00003 -0.00086 0.00036 -0.00053 2.02557 A40 1.76725 -0.00003 0.00016 -0.00060 -0.00023 1.76702 A41 2.03697 0.00008 -0.00061 0.00041 -0.00026 2.03672 D1 -2.23563 -0.00012 -0.02491 -0.02152 -0.04642 -2.28205 D2 0.90568 -0.00011 -0.02639 -0.01834 -0.04475 0.86093 D3 1.99420 -0.00015 -0.02514 -0.02201 -0.04713 1.94707 D4 -1.14768 -0.00013 -0.02662 -0.01882 -0.04546 -1.19313 D5 -0.11505 -0.00010 -0.02402 -0.02073 -0.04473 -0.15978 D6 3.02626 -0.00008 -0.02550 -0.01755 -0.04306 2.98320 D7 -3.11385 -0.00002 0.00250 -0.00276 -0.00027 -3.11412 D8 0.00812 -0.00001 0.00180 -0.00227 -0.00046 0.00767 D9 0.02453 -0.00000 0.00197 0.00026 0.00221 0.02674 D10 -3.13668 0.00001 0.00127 0.00075 0.00202 -3.13466 D11 -0.00714 0.00002 -0.00080 0.00167 0.00084 -0.00630 D12 3.13754 0.00000 -0.00029 -0.00123 -0.00154 3.13600 D13 -2.03485 -0.00006 0.01679 0.00184 0.01862 -2.01623 D14 1.12742 -0.00006 0.01752 0.00133 0.01886 1.14627 D15 0.05174 0.00000 0.01594 0.00168 0.01762 0.06936 D16 -3.06918 -0.00000 0.01667 0.00117 0.01786 -3.05132 D17 2.15265 -0.00001 0.01348 0.00182 0.01528 2.16793 D18 -0.96827 -0.00002 0.01421 0.00131 0.01552 -0.95275 D19 -3.06809 0.00015 0.02620 0.00853 0.03474 -3.03336 D20 1.11176 0.00008 0.02649 0.00912 0.03562 1.14738 D21 -0.94153 0.00011 0.02881 0.00823 0.03703 -0.90450 D22 -3.13736 -0.00021 0.00889 -0.00209 0.00678 -3.13058 D23 0.01453 -0.00028 0.00779 -0.00211 0.00570 0.02023 D24 0.00624 -0.00030 0.01256 -0.00288 0.00966 0.01589 D25 -3.12506 -0.00037 0.01146 -0.00290 0.00858 -3.11648 D26 -3.13583 0.00001 0.00462 -0.00170 0.00291 -3.13292 D27 0.00511 -0.00001 0.00215 0.00213 0.00430 0.00941 D28 0.00605 -0.00001 0.00616 -0.00498 0.00119 0.00724 D29 -3.13619 -0.00003 0.00368 -0.00115 0.00257 -3.13361 D30 -3.14153 -0.00003 -0.00169 -0.00115 -0.00286 3.13879 D31 -0.00022 -0.00001 -0.00324 0.00204 -0.00119 -0.00141 D32 -3.13328 -0.00007 0.00012 -0.00080 -0.00062 -3.13391 D33 -0.00188 -0.00001 0.00122 -0.00079 0.00044 -0.00144 D34 -0.01201 -0.00006 -0.00059 -0.00030 -0.00087 -0.01289 D35 3.11939 0.00000 0.00051 -0.00028 0.00019 3.11958 D36 3.12695 0.00008 -0.00403 0.00424 0.00025 3.12720 D37 -0.01397 0.00011 -0.00152 0.00025 -0.00120 -0.01517 D38 -0.00477 0.00001 -0.00498 0.00421 -0.00079 -0.00556 D39 3.13750 0.00004 -0.00246 0.00022 -0.00224 3.13526 D40 -3.13751 -0.00020 -0.00318 -0.00310 -0.00629 3.13938 D41 0.00341 -0.00023 -0.00572 0.00085 -0.00486 -0.00145 D42 -2.95321 0.00031 0.02389 0.01200 0.03575 -2.91746 D43 -0.72680 0.00025 0.02301 0.01255 0.03554 -0.69126 D44 1.50979 0.00032 0.02268 0.01271 0.03556 1.54535 D45 1.67004 0.00002 0.00853 0.00457 0.01324 1.68327 D46 -0.56427 0.00013 0.00905 0.00429 0.01334 -0.55093 D47 -2.78826 0.00007 0.01031 0.00401 0.01418 -2.77408 D48 -3.05679 0.00011 0.01804 0.00638 0.02425 -3.03253 D49 1.39762 0.00006 0.01653 0.00649 0.02317 1.42079 D50 -0.81926 0.00007 0.01794 0.00625 0.02419 -0.79506 Item Value Threshold Converged? Maximum Force 0.001059 0.002500 YES RMS Force 0.000249 0.001667 YES Maximum Displacement 0.168512 0.010000 NO RMS Displacement 0.039337 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679988 0.000000 3 C 5.784858 2.495917 0.000000 4 C 5.035595 3.766523 3.021608 0.000000 5 C 1.506441 2.312562 4.280597 3.786930 0.000000 6 C 4.285748 1.386401 1.504021 2.527365 2.779866 7 C 3.836669 2.399188 2.567462 1.466586 2.446656 8 C 2.550023 2.730638 3.837092 2.485731 1.422821 9 N 2.430957 1.344776 3.762155 4.265880 1.328431 10 O 2.836716 4.069450 4.978265 2.855348 2.372914 11 O 8.664867 5.822694 3.872886 4.987882 7.264856 12 O 8.456433 5.631036 3.211054 3.967013 6.989862 13 O 5.252939 4.777733 4.254619 1.233268 4.263847 14 O 8.780680 5.302546 3.114952 5.485973 7.291954 15 O 6.461600 3.442508 1.455096 3.150790 4.989689 16 P 8.062993 4.910497 2.621553 4.329185 6.581887 17 H 1.094609 3.960316 6.218748 5.756429 2.140855 18 H 1.096647 4.053405 6.222479 5.627216 2.146292 19 H 1.090776 4.468732 6.313204 5.024642 2.161953 20 H 4.497053 1.088617 2.696571 4.668857 3.270300 21 H 6.184134 2.572626 1.093218 4.091919 4.723901 22 H 6.294585 3.253006 1.096455 2.953716 4.810376 23 H 5.995113 4.120135 2.641008 1.101447 4.649082 24 H 3.822446 4.503679 4.901047 2.290202 3.191230 25 H 8.873843 5.953776 4.231541 5.657818 7.505642 26 H 9.352530 6.425488 3.947010 4.845057 7.876324 6 7 8 9 10 6 C 0.000000 7 C 1.417600 0.000000 8 C 2.430011 1.413219 0.000000 9 N 2.411525 2.799840 2.395519 0.000000 10 O 3.678122 2.414426 1.340849 3.592085 0.000000 11 O 4.877032 5.334393 6.568768 6.935963 7.347931 12 O 4.395471 4.674781 6.070138 6.794333 6.768354 13 O 3.659411 2.378789 2.843533 5.030996 2.601120 14 O 4.562585 5.513159 6.841027 6.627831 7.890044 15 O 2.409593 3.085421 4.380235 4.609889 5.365736 16 P 3.915003 4.573345 5.925218 6.149907 6.838564 17 H 4.757767 4.496760 3.316529 2.666234 3.683754 18 H 4.764444 4.420708 3.211696 2.797167 3.498273 19 H 4.816985 4.062722 2.656741 3.341449 2.395780 20 H 2.150270 3.397219 3.818280 2.066375 5.155828 21 H 2.145461 3.456592 4.572951 3.916249 5.811261 22 H 2.163341 2.868524 4.193907 4.434226 5.200910 23 H 2.746087 2.205344 3.464477 4.893536 3.954094 24 H 3.809223 2.405115 1.890516 4.284412 0.994615 25 H 5.197598 5.803768 6.966585 7.057686 7.822492 26 H 5.231133 5.570814 6.974185 7.630385 7.670879 11 12 13 14 15 11 O 0.000000 12 O 2.506621 0.000000 13 O 5.829121 4.796774 0.000000 14 O 2.632005 2.626385 6.596809 0.000000 15 O 2.496630 2.493594 4.278558 2.630062 0.000000 16 P 1.610865 1.616106 5.356239 1.478725 1.609873 17 H 8.886256 8.963541 6.037605 9.067983 6.794232 18 H 9.403249 9.008610 5.862574 9.263758 7.084726 19 H 8.965143 8.708469 4.982295 9.315916 6.867197 20 H 5.906845 5.866497 5.755177 5.034079 3.663178 21 H 4.203052 3.797879 5.324444 2.868614 2.083060 22 H 4.225645 2.852294 4.124250 3.240481 2.085530 23 H 4.222008 2.897598 2.013086 4.637630 2.582901 24 H 6.965363 6.232442 1.711005 7.648896 5.147461 25 H 0.972462 3.373253 6.545867 2.757478 2.906573 26 H 2.983210 0.972488 5.630939 2.711916 3.343348 16 17 18 19 20 16 P 0.000000 17 H 8.397570 0.000000 18 H 8.655651 1.762917 0.000000 19 H 8.458959 1.784172 1.776249 0.000000 20 H 4.937647 4.620518 4.764484 5.384849 0.000000 21 H 2.899100 6.508451 6.536482 6.855041 2.307726 22 H 2.792678 6.870259 6.632343 6.751400 3.506511 23 H 3.460298 6.670530 6.554759 6.071315 4.845809 24 H 6.499116 4.649703 4.456846 3.371400 5.583975 25 H 2.158134 8.983180 9.626127 9.242337 5.904533 26 H 2.162438 9.873376 9.860594 9.623531 6.573128 21 22 23 24 25 21 H 0.000000 22 H 1.772404 0.000000 23 H 3.723990 2.367805 0.000000 24 H 5.849734 4.990793 3.370145 0.000000 25 H 4.361854 4.749272 4.981367 7.536880 0.000000 26 H 4.379955 3.470921 3.753277 7.115039 3.783100 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.824360 -0.871352 0.460375 2 6 0 -1.375032 -1.909420 -0.292527 3 6 0 0.829579 -0.837961 -0.762919 4 6 0 -0.621467 1.780463 -0.352509 5 6 0 -3.350591 -0.794852 0.157857 6 6 0 -0.631409 -0.746040 -0.417748 7 6 0 -1.304538 0.488032 -0.234575 8 6 0 -2.686132 0.459581 0.061359 9 7 0 -2.691155 -1.934632 -0.017559 10 8 0 -3.403316 1.575378 0.257629 11 8 0 3.691839 0.232121 1.616499 12 8 0 3.293881 1.217793 -0.653574 13 8 0 -1.187410 2.863431 -0.185661 14 8 0 3.892548 -1.334162 -0.489189 15 8 0 1.613280 -0.326236 0.351196 16 15 0 3.203159 -0.187173 0.139925 17 1 0 -4.999483 -1.586328 1.270505 18 1 0 -5.370428 -1.237604 -0.417295 19 1 0 -5.229482 0.101802 0.740801 20 1 0 -0.897877 -2.879736 -0.418610 21 1 0 1.113140 -1.877852 -0.945525 22 1 0 1.069998 -0.256909 -1.661134 23 1 0 0.449953 1.771010 -0.607764 24 1 0 -2.782208 2.345352 0.154565 25 1 0 3.880254 -0.554831 2.155840 26 1 0 4.133972 1.287802 -1.138424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9927548 0.2437547 0.2093824 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.9212169430 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39467293 A.U. after 12 cycles Convg = 0.5218D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001153400 RMS 0.000284313 Step number 16 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.99D+00 RLast= 1.56D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00139 0.00446 0.01408 0.01627 0.01833 Eigenvalues --- 0.01885 0.01898 0.01992 0.02089 0.02229 Eigenvalues --- 0.02361 0.03007 0.03310 0.04761 0.05425 Eigenvalues --- 0.05581 0.07093 0.07332 0.07360 0.07629 Eigenvalues --- 0.09600 0.11849 0.14059 0.14086 0.14315 Eigenvalues --- 0.15437 0.15973 0.15997 0.16002 0.16006 Eigenvalues --- 0.16052 0.16122 0.17483 0.19998 0.21595 Eigenvalues --- 0.21673 0.22088 0.23372 0.23865 0.24560 Eigenvalues --- 0.24829 0.25013 0.25060 0.27299 0.28497 Eigenvalues --- 0.33198 0.34246 0.34457 0.34662 0.34679 Eigenvalues --- 0.34709 0.34751 0.38077 0.41492 0.41540 Eigenvalues --- 0.43331 0.43956 0.46908 0.50516 0.51699 Eigenvalues --- 0.52460 0.53758 0.69085 0.76963 0.77014 Eigenvalues --- 0.79154 0.80808 0.90286 0.93800 0.98821 Eigenvalues --- 0.99874 1.013781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.97716 -1.05653 0.34308 -0.67833 0.25538 DIIS coeff's: 0.18146 -0.00422 -0.10624 0.11174 0.00527 DIIS coeff's: -0.00724 0.00397 -0.03618 -0.00464 0.01033 DIIS coeff's: 0.00499 Cosine: 0.709 > 0.500 Length: 1.646 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04241335 RMS(Int)= 0.00094968 Iteration 2 RMS(Cart)= 0.00112334 RMS(Int)= 0.00003971 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00003971 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84676 -0.00006 -0.00060 -0.00002 -0.00061 2.84615 R2 2.06851 -0.00002 -0.00040 -0.00041 -0.00082 2.06770 R3 2.07236 0.00003 0.00029 0.00045 0.00075 2.07311 R4 2.06127 0.00003 0.00024 0.00013 0.00037 2.06163 R5 2.61992 0.00004 0.00050 -0.00006 0.00045 2.62036 R6 2.54126 -0.00002 0.00002 -0.00026 -0.00023 2.54102 R7 2.05719 -0.00008 -0.00056 0.00033 -0.00024 2.05695 R8 2.84219 -0.00015 -0.00019 0.00000 -0.00019 2.84200 R9 2.74973 -0.00002 0.00036 0.00011 0.00047 2.75020 R10 2.06588 -0.00008 -0.00014 -0.00013 -0.00028 2.06561 R11 2.07200 -0.00006 0.00019 -0.00010 0.00009 2.07209 R12 2.77145 -0.00033 -0.00090 0.00045 -0.00045 2.77100 R13 2.33054 0.00041 0.00010 0.00018 0.00028 2.33082 R14 2.08143 -0.00038 -0.00049 -0.00007 -0.00056 2.08088 R15 2.68874 0.00000 -0.00021 -0.00023 -0.00044 2.68830 R16 2.51037 0.00010 0.00028 0.00007 0.00034 2.51072 R17 2.67888 -0.00014 0.00044 -0.00030 0.00014 2.67902 R18 2.67060 -0.00007 0.00018 0.00014 0.00031 2.67090 R19 2.53384 -0.00090 -0.00066 -0.00022 -0.00089 2.53295 R20 1.87955 -0.00113 -0.00011 -0.00039 -0.00050 1.87905 R21 3.04409 -0.00089 0.00103 -0.00030 0.00073 3.04482 R22 1.83769 -0.00055 -0.00060 0.00015 -0.00046 1.83723 R23 3.05400 -0.00065 0.00198 -0.00001 0.00196 3.05596 R24 1.83774 -0.00055 -0.00056 0.00018 -0.00038 1.83736 R25 2.79438 -0.00017 -0.00025 0.00030 0.00005 2.79444 R26 3.04222 -0.00115 0.00112 -0.00053 0.00059 3.04281 A1 1.91592 -0.00002 -0.00014 -0.00099 -0.00113 1.91479 A2 1.92132 0.00004 0.00029 0.00111 0.00140 1.92272 A3 1.94945 0.00001 0.00006 -0.00024 -0.00018 1.94928 A4 1.86975 0.00001 0.00051 0.00046 0.00097 1.87072 A5 1.91033 0.00004 0.00150 0.00127 0.00277 1.91311 A6 1.89523 -0.00008 -0.00221 -0.00158 -0.00380 1.89144 A7 2.16415 0.00001 0.00044 0.00002 0.00047 2.16461 A8 2.09715 -0.00005 -0.00015 -0.00017 -0.00032 2.09683 A9 2.02188 0.00003 -0.00029 0.00014 -0.00015 2.02174 A10 1.90283 -0.00006 0.00088 0.00011 0.00100 1.90383 A11 1.92669 0.00007 0.00040 -0.00100 -0.00058 1.92611 A12 1.94831 -0.00013 -0.00052 -0.00031 -0.00081 1.94750 A13 1.89939 0.00017 -0.00077 -0.00004 -0.00081 1.89858 A14 1.89945 -0.00011 0.00143 0.00122 0.00265 1.90210 A15 1.88639 0.00008 -0.00150 0.00005 -0.00143 1.88496 A16 2.15225 0.00004 0.00026 -0.00108 -0.00079 2.15146 A17 2.05345 -0.00018 0.00004 0.00043 0.00050 2.05395 A18 2.07748 0.00014 -0.00039 0.00066 0.00029 2.07777 A19 2.11211 -0.00003 0.00057 -0.00095 -0.00037 2.11174 A20 2.05848 0.00008 -0.00024 0.00078 0.00056 2.05904 A21 2.11259 -0.00005 -0.00034 0.00017 -0.00019 2.11239 A22 2.08342 0.00065 -0.00086 -0.00046 -0.00132 2.08210 A23 2.05346 -0.00009 -0.00073 0.00024 -0.00049 2.05297 A24 2.14612 -0.00056 0.00156 0.00022 0.00178 2.14791 A25 2.13603 0.00007 0.00062 0.00026 0.00087 2.13690 A26 2.08279 -0.00024 -0.00081 -0.00002 -0.00083 2.08196 A27 2.06433 0.00017 0.00025 -0.00024 -0.00002 2.06431 A28 2.08117 -0.00006 0.00035 0.00002 0.00036 2.08153 A29 2.06458 0.00056 0.00053 -0.00089 -0.00034 2.06424 A30 2.13744 -0.00050 -0.00092 0.00087 -0.00003 2.13741 A31 2.09063 0.00002 0.00011 -0.00021 -0.00011 2.09052 A32 1.87028 -0.00066 0.00038 -0.00001 0.00036 1.87064 A33 1.93533 -0.00012 -0.00266 -0.00041 -0.00307 1.93226 A34 1.93464 -0.00014 -0.00200 -0.00008 -0.00208 1.93256 A35 2.05082 0.00011 -0.00349 0.00130 -0.00219 2.04863 A36 1.77905 0.00004 0.00101 0.00007 0.00125 1.78030 A37 2.03806 -0.00014 -0.00071 -0.00051 -0.00125 2.03681 A38 1.77398 -0.00002 0.00080 -0.00032 0.00062 1.77460 A39 2.02557 -0.00003 -0.00073 0.00004 -0.00070 2.02487 A40 1.76702 -0.00001 -0.00026 -0.00004 -0.00013 1.76689 A41 2.03672 0.00018 -0.00015 0.00073 0.00053 2.03725 D1 -2.28205 -0.00016 -0.04455 -0.03042 -0.07496 -2.35701 D2 0.86093 -0.00016 -0.04334 -0.02990 -0.07325 0.78768 D3 1.94707 -0.00019 -0.04527 -0.03105 -0.07630 1.87077 D4 -1.19313 -0.00019 -0.04406 -0.03053 -0.07459 -1.26773 D5 -0.15978 -0.00012 -0.04270 -0.02965 -0.07235 -0.23213 D6 2.98320 -0.00012 -0.04150 -0.02913 -0.07064 2.91256 D7 -3.11412 0.00002 0.00040 0.00030 0.00069 -3.11343 D8 0.00767 0.00005 -0.00136 0.00080 -0.00056 0.00710 D9 0.02674 -0.00007 0.00219 -0.00209 0.00009 0.02683 D10 -3.13466 -0.00003 0.00043 -0.00159 -0.00116 -3.13582 D11 -0.00630 -0.00001 0.00122 0.00033 0.00154 -0.00476 D12 3.13600 0.00007 -0.00050 0.00262 0.00211 3.13811 D13 -2.01623 -0.00030 -0.01100 0.00188 -0.00912 -2.02534 D14 1.14627 -0.00035 -0.00912 0.00136 -0.00776 1.13851 D15 0.06936 -0.00010 -0.01115 0.00130 -0.00984 0.05952 D16 -3.05132 -0.00014 -0.00928 0.00078 -0.00849 -3.05981 D17 2.16793 -0.00005 -0.01305 0.00049 -0.01257 2.15537 D18 -0.95275 -0.00009 -0.01118 -0.00003 -0.01121 -0.96396 D19 -3.03336 0.00016 0.03159 0.00669 0.03827 -2.99508 D20 1.14738 0.00001 0.03100 0.00786 0.03887 1.18625 D21 -0.90450 -0.00011 0.03242 0.00713 0.03955 -0.86495 D22 -3.13058 -0.00017 -0.00094 -0.00264 -0.00358 -3.13417 D23 0.02023 -0.00029 -0.00534 -0.00199 -0.00732 0.01290 D24 0.01589 -0.00051 -0.00127 -0.00312 -0.00439 0.01150 D25 -3.11648 -0.00062 -0.00567 -0.00246 -0.00813 -3.12461 D26 -3.13292 -0.00001 0.00056 -0.00069 -0.00014 -3.13307 D27 0.00941 -0.00007 -0.00104 -0.00051 -0.00153 0.00788 D28 0.00724 -0.00000 -0.00067 -0.00122 -0.00191 0.00533 D29 -3.13361 -0.00007 -0.00227 -0.00105 -0.00329 -3.13691 D30 3.13879 -0.00001 -0.00132 -0.00063 -0.00197 3.13682 D31 -0.00141 -0.00002 -0.00016 -0.00011 -0.00026 -0.00167 D32 -3.13391 -0.00018 -0.00391 -0.00142 -0.00531 -3.13922 D33 -0.00144 -0.00007 0.00046 -0.00207 -0.00161 -0.00305 D34 -0.01289 -0.00013 -0.00574 -0.00092 -0.00665 -0.01954 D35 3.11958 -0.00002 -0.00137 -0.00157 -0.00295 3.11663 D36 3.12720 0.00016 0.00471 0.00167 0.00638 3.13357 D37 -0.01517 0.00023 0.00631 0.00149 0.00783 -0.00734 D38 -0.00556 0.00005 0.00050 0.00230 0.00279 -0.00277 D39 3.13526 0.00011 0.00211 0.00211 0.00424 3.13950 D40 3.13938 -0.00011 -0.00255 -0.00075 -0.00330 3.13607 D41 -0.00145 -0.00017 -0.00417 -0.00057 -0.00474 -0.00619 D42 -2.91746 0.00023 0.03649 0.01433 0.05070 -2.86676 D43 -0.69126 0.00012 0.03589 0.01410 0.04997 -0.64129 D44 1.54535 0.00024 0.03576 0.01444 0.05034 1.59569 D45 1.68327 -0.00006 0.01405 0.00373 0.01788 1.70115 D46 -0.55093 0.00012 0.01465 0.00431 0.01897 -0.53196 D47 -2.77408 -0.00008 0.01555 0.00339 0.01883 -2.75525 D48 -3.03253 -0.00010 0.02473 0.00413 0.02873 -3.00380 D49 1.42079 -0.00013 0.02300 0.00416 0.02728 1.44807 D50 -0.79506 -0.00019 0.02426 0.00369 0.02795 -0.76711 Item Value Threshold Converged? Maximum Force 0.001153 0.002500 YES RMS Force 0.000284 0.001667 YES Maximum Displacement 0.159869 0.010000 NO RMS Displacement 0.042512 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679928 0.000000 3 C 5.784758 2.495070 0.000000 4 C 5.034200 3.766702 3.024883 0.000000 5 C 1.506117 2.312538 4.280845 3.786407 0.000000 6 C 4.285939 1.386637 1.503920 2.527829 2.780369 7 C 3.836339 2.399098 2.568680 1.466348 2.446854 8 C 2.549270 2.730272 3.837914 2.485059 1.422586 9 N 2.431233 1.344652 3.761591 4.265788 1.328613 10 O 2.835222 4.068620 4.979052 2.854044 2.372075 11 O 8.679163 5.830905 3.871500 4.985772 7.276861 12 O 8.421245 5.632130 3.227336 3.898216 6.959587 13 O 5.249498 4.777089 4.258087 1.233418 4.261738 14 O 8.795507 5.327269 3.102707 5.441521 7.303192 15 O 6.465287 3.446821 1.455345 3.144754 4.993039 16 P 8.063798 4.921952 2.620298 4.294822 6.581952 17 H 1.094177 3.942544 6.215321 5.776749 2.139427 18 H 1.097041 4.076033 6.225713 5.596410 2.147318 19 H 1.090969 4.464918 6.313327 5.029373 2.161690 20 H 4.497037 1.088492 2.694798 4.669100 3.270154 21 H 6.182372 2.570179 1.093071 4.095227 4.722547 22 H 6.292610 3.247945 1.096501 2.967562 4.809266 23 H 5.994296 4.121393 2.645847 1.101152 4.649173 24 H 3.820785 4.503110 4.902642 2.289096 3.190462 25 H 8.946839 5.998270 4.241172 5.692787 7.570582 26 H 9.308543 6.421355 3.951241 4.761567 7.837476 6 7 8 9 10 6 C 0.000000 7 C 1.417675 0.000000 8 C 2.430199 1.413381 0.000000 9 N 2.411924 2.799986 2.395338 0.000000 10 O 3.677853 2.414143 1.340380 3.591402 0.000000 11 O 4.881146 5.339573 6.578881 6.946997 7.359884 12 O 4.383497 4.631582 6.023737 6.783738 6.705908 13 O 3.659550 2.378199 2.841571 5.029640 2.598233 14 O 4.561765 5.494773 6.832770 6.653470 7.872297 15 O 2.410569 3.084482 4.381636 4.614238 5.366837 16 P 3.912510 4.557055 5.913877 6.159466 6.820839 17 H 4.756119 4.510041 3.335577 2.640871 3.718391 18 H 4.766961 4.402054 3.183956 2.829057 3.446550 19 H 4.816910 4.066269 2.662281 3.336883 2.407819 20 H 2.150185 3.396977 3.817794 2.066072 5.154883 21 H 2.144845 3.457150 4.572574 3.913808 5.810873 22 H 2.162713 2.873332 4.196238 4.430088 5.204189 23 H 2.747253 2.205218 3.464023 4.894340 3.952606 24 H 3.809185 2.405028 1.890163 4.283862 0.994353 25 H 5.234702 5.851382 7.028526 7.114766 7.890691 26 H 5.209973 5.515761 6.916077 7.614351 7.593748 11 12 13 14 15 11 O 0.000000 12 O 2.509003 0.000000 13 O 5.831469 4.714976 0.000000 14 O 2.631349 2.626730 6.548475 0.000000 15 O 2.497807 2.494505 4.274888 2.630786 0.000000 16 P 1.611251 1.617144 5.320086 1.478753 1.610187 17 H 8.924557 8.947983 6.065545 9.097836 6.810118 18 H 9.417271 8.965257 5.816510 9.282326 7.090026 19 H 8.959008 8.659784 4.987826 9.315768 6.858521 20 H 5.914769 5.887007 5.754723 5.075964 3.668799 21 H 4.197422 3.841889 5.327765 2.884620 2.082581 22 H 4.224935 2.874072 4.137488 3.186234 2.087697 23 H 4.207361 2.824274 2.013141 4.577052 2.569981 24 H 6.974449 6.159981 1.708259 7.618865 5.146821 25 H 0.972221 3.368755 6.589984 2.740200 2.930478 26 H 2.992763 0.972287 5.530817 2.705831 3.340271 16 17 18 19 20 16 P 0.000000 17 H 8.416056 0.000000 18 H 8.656175 1.763520 0.000000 19 H 8.444285 1.785724 1.774298 0.000000 20 H 4.959727 4.593685 4.798659 5.379182 0.000000 21 H 2.914796 6.492681 6.550540 6.852190 2.303797 22 H 2.776904 6.862905 6.622785 6.761163 3.498127 23 H 3.413483 6.686764 6.530849 6.075107 4.847330 24 H 6.473837 4.684935 4.404445 3.381878 5.583312 25 H 2.156227 9.082732 9.700312 9.294219 5.940044 26 H 2.161822 9.850337 9.805909 9.566942 6.591891 21 22 23 24 25 21 H 0.000000 22 H 1.771404 0.000000 23 H 3.729828 2.389845 0.000000 24 H 5.850509 4.997321 3.368566 0.000000 25 H 4.355347 4.745351 4.991694 7.598981 0.000000 26 H 4.418693 3.467728 3.666282 7.025951 3.773580 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.832301 -0.842407 0.451950 2 6 0 -1.389583 -1.916894 -0.279519 3 6 0 0.827053 -0.870671 -0.745691 4 6 0 -0.600325 1.765648 -0.342786 5 6 0 -3.356471 -0.781934 0.157573 6 6 0 -0.633843 -0.761174 -0.405735 7 6 0 -1.296194 0.479874 -0.229970 8 6 0 -2.679858 0.465473 0.057976 9 7 0 -2.706840 -1.928756 -0.009738 10 8 0 -3.388159 1.588420 0.242146 11 8 0 3.706318 0.191064 1.614618 12 8 0 3.254413 1.252106 -0.613625 13 8 0 -1.159484 2.853722 -0.185449 14 8 0 3.894354 -1.294658 -0.549006 15 8 0 1.613819 -0.352809 0.363745 16 15 0 3.198020 -0.181869 0.131822 17 1 0 -5.026130 -1.605986 1.211292 18 1 0 -5.386037 -1.133565 -0.449217 19 1 0 -5.214798 0.120152 0.794569 20 1 0 -0.921443 -2.892033 -0.401027 21 1 0 1.101052 -1.915374 -0.913989 22 1 0 1.073684 -0.305404 -1.652312 23 1 0 0.473908 1.746514 -0.584015 24 1 0 -2.759283 2.352100 0.141915 25 1 0 3.957690 -0.610695 2.103706 26 1 0 4.077982 1.343359 -1.122299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9966847 0.2442953 0.2097606 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.6250243809 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39476305 A.U. after 11 cycles Convg = 0.9740D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001478959 RMS 0.000292168 Step number 17 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.73D+00 RLast= 2.22D-01 DXMaxT set to 6.66D-01 Eigenvalues --- 0.00063 0.00461 0.01350 0.01511 0.01636 Eigenvalues --- 0.01890 0.01976 0.02076 0.02199 0.02310 Eigenvalues --- 0.02539 0.02827 0.03564 0.04785 0.05441 Eigenvalues --- 0.05828 0.07053 0.07338 0.07396 0.07643 Eigenvalues --- 0.09124 0.11843 0.14060 0.14097 0.14276 Eigenvalues --- 0.15454 0.15968 0.15995 0.15999 0.16008 Eigenvalues --- 0.16048 0.16098 0.17435 0.20069 0.21621 Eigenvalues --- 0.21672 0.22105 0.23375 0.23938 0.24425 Eigenvalues --- 0.24997 0.25051 0.25853 0.27412 0.28241 Eigenvalues --- 0.33228 0.34246 0.34428 0.34661 0.34683 Eigenvalues --- 0.34707 0.34754 0.37891 0.41323 0.41472 Eigenvalues --- 0.43324 0.43897 0.46301 0.49797 0.51690 Eigenvalues --- 0.52689 0.53922 0.65923 0.76963 0.77163 Eigenvalues --- 0.78867 0.82367 0.89365 0.93619 0.99770 Eigenvalues --- 1.00286 1.012921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.69214 -0.10942 -1.02575 0.75429 -0.57669 DIIS coeff's: 0.10891 0.14865 -0.05416 -0.02921 0.08443 DIIS coeff's: 0.01939 0.01708 0.00066 -0.04830 0.00155 DIIS coeff's: 0.00883 0.00760 Cosine: 0.602 > 0.500 Length: 1.613 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.05673112 RMS(Int)= 0.00199030 Iteration 2 RMS(Cart)= 0.00219211 RMS(Int)= 0.00005072 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00005066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84615 -0.00003 -0.00062 -0.00032 -0.00094 2.84520 R2 2.06770 -0.00003 -0.00066 -0.00060 -0.00127 2.06643 R3 2.07311 0.00004 0.00058 0.00058 0.00116 2.07426 R4 2.06163 0.00006 0.00029 0.00040 0.00069 2.06232 R5 2.62036 -0.00008 0.00070 -0.00006 0.00065 2.62102 R6 2.54102 0.00010 -0.00020 -0.00014 -0.00033 2.54069 R7 2.05695 0.00001 -0.00049 0.00030 -0.00019 2.05676 R8 2.84200 -0.00002 0.00026 -0.00006 0.00020 2.84219 R9 2.75020 -0.00006 0.00064 -0.00002 0.00062 2.75082 R10 2.06561 -0.00005 -0.00035 0.00004 -0.00031 2.06530 R11 2.07209 -0.00004 -0.00024 0.00000 -0.00024 2.07185 R12 2.77100 -0.00003 -0.00075 0.00016 -0.00060 2.77040 R13 2.33082 0.00045 0.00040 0.00014 0.00055 2.33137 R14 2.08088 -0.00031 -0.00085 -0.00006 -0.00091 2.07997 R15 2.68830 0.00011 -0.00043 -0.00023 -0.00067 2.68763 R16 2.51072 -0.00012 0.00031 0.00006 0.00037 2.51109 R17 2.67902 -0.00011 0.00086 -0.00075 0.00012 2.67913 R18 2.67090 -0.00002 0.00095 -0.00026 0.00068 2.67158 R19 2.53295 -0.00063 -0.00091 -0.00040 -0.00131 2.53164 R20 1.87905 -0.00081 -0.00047 -0.00044 -0.00091 1.87814 R21 3.04482 -0.00118 0.00089 -0.00028 0.00061 3.04543 R22 1.83723 -0.00032 -0.00076 0.00012 -0.00064 1.83659 R23 3.05596 -0.00112 0.00208 0.00015 0.00224 3.05820 R24 1.83736 -0.00031 -0.00067 0.00016 -0.00051 1.83685 R25 2.79444 -0.00009 -0.00047 0.00051 0.00004 2.79447 R26 3.04281 -0.00148 0.00084 -0.00080 0.00004 3.04286 A1 1.91479 -0.00005 -0.00047 -0.00135 -0.00182 1.91296 A2 1.92272 0.00007 0.00074 0.00161 0.00235 1.92507 A3 1.94928 -0.00003 -0.00015 -0.00042 -0.00057 1.94871 A4 1.87072 0.00004 0.00079 0.00114 0.00194 1.87265 A5 1.91311 0.00008 0.00247 0.00202 0.00448 1.91759 A6 1.89144 -0.00010 -0.00334 -0.00293 -0.00627 1.88516 A7 2.16461 0.00003 0.00088 0.00000 0.00088 2.16549 A8 2.09683 -0.00004 -0.00053 -0.00023 -0.00075 2.09608 A9 2.02174 0.00001 -0.00036 0.00023 -0.00013 2.02161 A10 1.90383 -0.00000 0.00099 -0.00017 0.00083 1.90466 A11 1.92611 0.00005 -0.00011 -0.00089 -0.00098 1.92513 A12 1.94750 -0.00012 -0.00032 0.00019 -0.00011 1.94739 A13 1.89858 0.00007 -0.00138 -0.00037 -0.00174 1.89684 A14 1.90210 -0.00012 0.00210 0.00126 0.00336 1.90546 A15 1.88496 0.00012 -0.00140 0.00000 -0.00137 1.88359 A16 2.15146 0.00027 0.00072 -0.00116 -0.00043 2.15103 A17 2.05395 -0.00025 0.00018 0.00027 0.00047 2.05442 A18 2.07777 -0.00002 -0.00094 0.00089 -0.00003 2.07774 A19 2.11174 -0.00023 -0.00006 -0.00131 -0.00135 2.11040 A20 2.05904 0.00020 0.00028 0.00114 0.00144 2.06048 A21 2.11239 0.00003 -0.00024 0.00016 -0.00011 2.11229 A22 2.08210 0.00060 -0.00213 -0.00023 -0.00234 2.07976 A23 2.05297 0.00001 -0.00083 0.00023 -0.00059 2.05238 A24 2.14791 -0.00061 0.00290 -0.00001 0.00292 2.15083 A25 2.13690 -0.00010 0.00156 -0.00005 0.00150 2.13840 A26 2.08196 0.00008 -0.00123 0.00011 -0.00113 2.08082 A27 2.06431 0.00002 -0.00024 -0.00006 -0.00035 2.06396 A28 2.08153 -0.00004 0.00064 0.00001 0.00064 2.08218 A29 2.06424 0.00027 0.00003 -0.00090 -0.00082 2.06342 A30 2.13741 -0.00022 -0.00076 0.00089 0.00017 2.13759 A31 2.09052 -0.00005 -0.00011 -0.00033 -0.00047 2.09006 A32 1.87064 -0.00071 0.00034 -0.00040 -0.00006 1.87058 A33 1.93226 -0.00007 -0.00339 -0.00079 -0.00418 1.92809 A34 1.93256 -0.00008 -0.00266 -0.00020 -0.00286 1.92971 A35 2.04863 0.00044 -0.00324 0.00182 -0.00142 2.04721 A36 1.78030 0.00010 0.00143 0.00077 0.00243 1.78273 A37 2.03681 -0.00012 -0.00144 -0.00071 -0.00219 2.03462 A38 1.77460 -0.00011 0.00079 -0.00052 0.00045 1.77506 A39 2.02487 -0.00006 -0.00106 -0.00040 -0.00148 2.02339 A40 1.76689 -0.00005 0.00006 -0.00028 0.00000 1.76690 A41 2.03725 0.00024 0.00023 0.00115 0.00132 2.03857 D1 -2.35701 -0.00021 -0.06855 -0.05276 -0.12131 -2.47831 D2 0.78768 -0.00021 -0.06628 -0.05125 -0.11753 0.67015 D3 1.87077 -0.00027 -0.06967 -0.05430 -0.12397 1.74679 D4 -1.26773 -0.00027 -0.06740 -0.05280 -0.12020 -1.38793 D5 -0.23213 -0.00017 -0.06585 -0.05142 -0.11727 -0.34940 D6 2.91256 -0.00017 -0.06358 -0.04991 -0.11349 2.79907 D7 -3.11343 -0.00002 -0.00210 -0.00106 -0.00320 -3.11663 D8 0.00710 0.00000 -0.00194 -0.00146 -0.00340 0.00371 D9 0.02683 -0.00003 -0.00118 0.00046 -0.00074 0.02608 D10 -3.13582 -0.00001 -0.00102 0.00006 -0.00094 -3.13677 D11 -0.00476 0.00001 0.00303 0.00129 0.00430 -0.00046 D12 3.13811 0.00001 0.00215 -0.00018 0.00195 3.14006 D13 -2.02534 -0.00020 0.00717 0.00247 0.00964 -2.01570 D14 1.13851 -0.00023 0.00701 0.00289 0.00990 1.14841 D15 0.05952 -0.00008 0.00604 0.00137 0.00742 0.06694 D16 -3.05981 -0.00011 0.00588 0.00179 0.00768 -3.05213 D17 2.15537 0.00002 0.00408 0.00090 0.00496 2.16033 D18 -0.96396 -0.00001 0.00392 0.00132 0.00522 -0.95874 D19 -2.99508 -0.00003 0.03718 0.00901 0.04618 -2.94890 D20 1.18625 -0.00013 0.03750 0.01042 0.04792 1.23417 D21 -0.86495 -0.00024 0.03876 0.00991 0.04866 -0.81629 D22 -3.13417 -0.00015 -0.00485 -0.00280 -0.00765 3.14136 D23 0.01290 -0.00020 -0.01094 -0.00308 -0.01401 -0.00111 D24 0.01150 -0.00046 -0.00795 -0.00333 -0.01129 0.00022 D25 -3.12461 -0.00051 -0.01404 -0.00361 -0.01764 3.14093 D26 -3.13307 -0.00001 -0.00092 -0.00096 -0.00188 -3.13494 D27 0.00788 -0.00005 -0.00319 -0.00094 -0.00414 0.00374 D28 0.00533 -0.00001 -0.00326 -0.00251 -0.00576 -0.00043 D29 -3.13691 -0.00005 -0.00553 -0.00249 -0.00802 3.13826 D30 3.13682 -0.00000 -0.00258 -0.00076 -0.00335 3.13347 D31 -0.00167 -0.00000 -0.00034 0.00076 0.00043 -0.00124 D32 -3.13922 -0.00007 -0.00776 -0.00064 -0.00837 3.13559 D33 -0.00305 -0.00001 -0.00171 -0.00036 -0.00208 -0.00513 D34 -0.01954 -0.00003 -0.00757 -0.00106 -0.00865 -0.02819 D35 3.11663 0.00002 -0.00153 -0.00078 -0.00236 3.11427 D36 3.13357 0.00007 0.01000 0.00251 0.01251 -3.13710 D37 -0.00734 0.00011 0.01236 0.00249 0.01487 0.00753 D38 -0.00277 0.00002 0.00420 0.00224 0.00642 0.00365 D39 3.13950 0.00006 0.00657 0.00222 0.00878 -3.13491 D40 3.13607 -0.00008 -0.00187 -0.00072 -0.00259 3.13348 D41 -0.00619 -0.00012 -0.00423 -0.00070 -0.00493 -0.01112 D42 -2.86676 0.00008 0.04599 0.02344 0.06929 -2.79747 D43 -0.64129 -0.00001 0.04482 0.02306 0.06787 -0.57342 D44 1.59569 0.00013 0.04467 0.02367 0.06851 1.66419 D45 1.70115 -0.00012 0.01515 0.00605 0.02132 1.72248 D46 -0.53196 0.00001 0.01657 0.00662 0.02321 -0.50875 D47 -2.75525 -0.00022 0.01696 0.00562 0.02244 -2.73281 D48 -3.00380 -0.00030 0.02639 0.00654 0.03276 -2.97104 D49 1.44807 -0.00036 0.02398 0.00594 0.03009 1.47816 D50 -0.76711 -0.00039 0.02519 0.00596 0.03116 -0.73595 Item Value Threshold Converged? Maximum Force 0.001479 0.002500 YES RMS Force 0.000292 0.001667 YES Maximum Displacement 0.214097 0.010000 NO RMS Displacement 0.056792 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679950 0.000000 3 C 5.784758 2.493748 0.000000 4 C 5.031711 3.767091 3.030459 0.000000 5 C 1.505618 2.312241 4.281318 3.785807 0.000000 6 C 4.286066 1.386982 1.504025 2.528642 2.780953 7 C 3.835624 2.399020 2.570855 1.466032 2.447319 8 C 2.547555 2.729513 3.839416 2.484269 1.422231 9 N 2.432005 1.344475 3.760900 4.265996 1.328809 10 O 2.831590 4.067134 4.980755 2.852693 2.370596 11 O 8.689337 5.827724 3.869291 5.010173 7.286101 12 O 8.376353 5.627840 3.246098 3.826247 6.921218 13 O 5.244715 4.776741 4.263934 1.233707 4.259669 14 O 8.808628 5.352454 3.091093 5.395637 7.313180 15 O 6.466292 3.442556 1.455673 3.158066 4.994493 16 P 8.059927 4.927502 2.619462 4.269237 6.578317 17 H 1.093508 3.916869 6.209683 5.805688 2.137166 18 H 1.097652 4.113363 6.232525 5.545177 2.149035 19 H 1.091334 4.455830 6.312525 5.040472 2.161124 20 H 4.497516 1.088391 2.691591 4.669493 3.269853 21 H 6.179580 2.566919 1.092907 4.099794 4.720189 22 H 6.293886 3.248344 1.096374 2.973736 4.811129 23 H 5.992514 4.123129 2.653744 1.100672 4.649199 24 H 3.816787 4.501709 4.905280 2.287679 3.188805 25 H 9.030710 6.043218 4.255704 5.760800 7.646720 26 H 9.252575 6.411914 3.955804 4.665865 7.788281 6 7 8 9 10 6 C 0.000000 7 C 1.417737 0.000000 8 C 2.430308 1.413741 0.000000 9 N 2.412639 2.800559 2.395121 0.000000 10 O 3.677405 2.413975 1.339688 3.590224 0.000000 11 O 4.885115 5.356972 6.598427 6.946542 7.390519 12 O 4.367668 4.583162 5.970383 6.765888 6.636864 13 O 3.660191 2.377888 2.839755 5.028676 2.595621 14 O 4.560913 5.475163 6.823144 6.678695 7.853096 15 O 2.411630 3.093107 4.389280 4.610851 5.379216 16 P 3.908678 4.543508 5.903559 6.162558 6.807430 17 H 4.753498 4.529049 3.362686 2.603929 3.767319 18 H 4.771300 4.370934 3.136539 2.881496 3.356486 19 H 4.815862 4.074086 2.675146 3.326001 2.436338 20 H 2.149952 3.396616 3.816947 2.065754 5.153308 21 H 2.144109 3.457601 4.571492 3.910336 5.809727 22 H 2.162630 2.874271 4.197059 4.431803 5.203428 23 H 2.748925 2.204851 3.463345 4.895575 3.950900 24 H 3.808724 2.404622 1.889170 4.282626 0.993871 25 H 5.282207 5.921817 7.112693 7.173606 7.990238 26 H 5.182653 5.450170 6.846217 7.590835 7.503082 11 12 13 14 15 11 O 0.000000 12 O 2.512639 0.000000 13 O 5.868731 4.630110 0.000000 14 O 2.629872 2.626551 6.498825 0.000000 15 O 2.498536 2.495443 4.292993 2.631892 0.000000 16 P 1.611573 1.618328 5.295341 1.478772 1.610210 17 H 8.965010 8.926573 6.106321 9.127172 6.826160 18 H 9.426940 8.908513 5.740112 9.301663 7.093705 19 H 8.942192 8.599840 5.003866 9.310336 6.843103 20 H 5.902184 5.902485 5.754532 5.118592 3.659614 21 H 4.190634 3.892330 5.332255 2.910039 2.081479 22 H 4.222666 2.902017 4.142066 3.124336 2.090311 23 H 4.218685 2.749722 2.012972 4.514223 2.577285 24 H 7.010738 6.082105 1.705703 7.587455 5.162428 25 H 0.971881 3.361104 6.675539 2.717155 2.961858 26 H 3.004670 0.972018 5.416493 2.697442 3.336041 16 17 18 19 20 16 P 0.000000 17 H 8.433202 0.000000 18 H 8.652227 1.764733 0.000000 19 H 8.420985 1.788293 1.771063 0.000000 20 H 4.972540 4.554956 4.855582 5.366089 0.000000 21 H 2.934871 6.470980 6.572063 6.845484 2.298589 22 H 2.759346 6.853922 6.617968 6.777323 3.497306 23 H 3.376015 6.709292 6.491866 6.082946 4.849303 24 H 6.456232 4.735092 4.313079 3.406987 5.581830 25 H 2.153434 9.200469 9.786057 9.349235 5.965194 26 H 2.160758 9.818538 9.735108 9.497783 6.607615 21 22 23 24 25 21 H 0.000000 22 H 1.770287 0.000000 23 H 3.738217 2.404785 0.000000 24 H 5.850696 4.996813 3.366503 0.000000 25 H 4.353588 4.739285 5.030444 7.699283 0.000000 26 H 4.463766 3.466328 3.568197 6.922604 3.757903 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.834005 -0.824805 0.452269 2 6 0 -1.397392 -1.921350 -0.275268 3 6 0 0.826198 -0.892436 -0.739771 4 6 0 -0.586871 1.757088 -0.331187 5 6 0 -3.357817 -0.775248 0.160215 6 6 0 -0.634259 -0.770123 -0.401840 7 6 0 -1.290065 0.474811 -0.228535 8 6 0 -2.675104 0.467947 0.054811 9 7 0 -2.714177 -1.926137 -0.003848 10 8 0 -3.379745 1.594315 0.226682 11 8 0 3.725800 0.111883 1.617146 12 8 0 3.207130 1.304267 -0.532867 13 8 0 -1.144097 2.847780 -0.183127 14 8 0 3.897416 -1.227711 -0.639458 15 8 0 1.617291 -0.391548 0.374798 16 15 0 3.192947 -0.174912 0.123498 17 1 0 -5.047745 -1.663037 1.121180 18 1 0 -5.399804 -0.993281 -0.473111 19 1 0 -5.187526 0.105917 0.899247 20 1 0 -0.934500 -2.898999 -0.395806 21 1 0 1.088953 -1.939030 -0.913113 22 1 0 1.079546 -0.326747 -1.644120 23 1 0 0.491162 1.733368 -0.552004 24 1 0 -2.747225 2.354373 0.126632 25 1 0 4.058379 -0.706490 2.022374 26 1 0 4.009323 1.433380 -1.066377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9988789 0.2448016 0.2101429 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1264.1800230214 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39486141 A.U. after 12 cycles Convg = 0.7413D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001729718 RMS 0.000366075 Step number 18 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 3.35D-01 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00030 0.00460 0.01274 0.01461 0.01635 Eigenvalues --- 0.01889 0.01982 0.02080 0.02194 0.02324 Eigenvalues --- 0.02737 0.02892 0.03955 0.04786 0.05446 Eigenvalues --- 0.06243 0.07043 0.07346 0.07417 0.07790 Eigenvalues --- 0.08997 0.11845 0.14066 0.14099 0.14266 Eigenvalues --- 0.15456 0.15967 0.15996 0.16005 0.16017 Eigenvalues --- 0.16044 0.16100 0.17426 0.20079 0.21671 Eigenvalues --- 0.21705 0.22089 0.23374 0.23932 0.24370 Eigenvalues --- 0.25001 0.25065 0.27113 0.27373 0.28352 Eigenvalues --- 0.33269 0.34249 0.34420 0.34663 0.34706 Eigenvalues --- 0.34708 0.34755 0.38191 0.41454 0.41746 Eigenvalues --- 0.43335 0.43900 0.46117 0.49445 0.51724 Eigenvalues --- 0.52752 0.54241 0.64585 0.76963 0.77227 Eigenvalues --- 0.79044 0.83833 0.91781 0.93632 0.99801 Eigenvalues --- 1.00877 1.030471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.119 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: -0.38577 3.72884 -1.94021 -1.24644 0.59064 DIIS coeff's: 0.25295 Cosine: 0.689 > 0.500 Length: 0.756 GDIIS step was calculated using 6 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03264134 RMS(Int)= 0.00066503 Iteration 2 RMS(Cart)= 0.00072610 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84520 -0.00007 -0.00020 -0.00035 -0.00056 2.84465 R2 2.06643 -0.00004 0.00003 -0.00076 -0.00073 2.06570 R3 2.07426 -0.00000 0.00002 0.00074 0.00076 2.07502 R4 2.06232 0.00017 -0.00003 0.00032 0.00029 2.06261 R5 2.62102 -0.00028 0.00054 -0.00010 0.00044 2.62145 R6 2.54069 0.00035 -0.00063 0.00032 -0.00032 2.54037 R7 2.05676 0.00009 -0.00030 -0.00002 -0.00032 2.05644 R8 2.84219 -0.00003 -0.00021 0.00007 -0.00014 2.84206 R9 2.75082 -0.00008 0.00014 -0.00027 -0.00012 2.75070 R10 2.06530 -0.00002 -0.00024 -0.00005 -0.00029 2.06501 R11 2.07185 0.00000 0.00019 -0.00014 0.00005 2.07190 R12 2.77040 0.00016 -0.00027 -0.00043 -0.00070 2.76970 R13 2.33137 0.00032 0.00053 0.00010 0.00063 2.33200 R14 2.07997 -0.00007 -0.00098 -0.00046 -0.00144 2.07853 R15 2.68763 0.00022 -0.00052 0.00026 -0.00026 2.68737 R16 2.51109 -0.00034 0.00031 -0.00000 0.00030 2.51139 R17 2.67913 -0.00014 0.00047 -0.00068 -0.00021 2.67892 R18 2.67158 -0.00014 0.00092 -0.00043 0.00049 2.67207 R19 2.53164 -0.00020 -0.00111 -0.00068 -0.00178 2.52986 R20 1.87814 -0.00030 -0.00127 -0.00053 -0.00180 1.87635 R21 3.04543 -0.00138 -0.00007 -0.00095 -0.00102 3.04441 R22 1.83659 -0.00004 -0.00083 -0.00022 -0.00105 1.83554 R23 3.05820 -0.00152 0.00031 -0.00033 -0.00002 3.05817 R24 1.83685 0.00000 -0.00089 -0.00012 -0.00100 1.83584 R25 2.79447 0.00010 -0.00011 0.00004 -0.00007 2.79440 R26 3.04286 -0.00173 0.00002 -0.00142 -0.00140 3.04146 A1 1.91296 -0.00009 0.00033 -0.00133 -0.00099 1.91197 A2 1.92507 0.00007 -0.00007 0.00156 0.00149 1.92656 A3 1.94871 -0.00005 0.00034 -0.00054 -0.00020 1.94851 A4 1.87265 0.00016 -0.00051 0.00103 0.00052 1.87318 A5 1.91759 0.00007 -0.00021 0.00305 0.00284 1.92043 A6 1.88516 -0.00015 0.00008 -0.00371 -0.00363 1.88153 A7 2.16549 -0.00005 0.00060 -0.00015 0.00045 2.16594 A8 2.09608 0.00003 -0.00025 -0.00025 -0.00050 2.09558 A9 2.02161 0.00002 -0.00035 0.00040 0.00005 2.02166 A10 1.90466 -0.00008 0.00181 -0.00053 0.00128 1.90594 A11 1.92513 0.00006 -0.00016 -0.00004 -0.00020 1.92493 A12 1.94739 -0.00007 -0.00158 0.00003 -0.00156 1.94583 A13 1.89684 0.00012 -0.00021 -0.00048 -0.00069 1.89615 A14 1.90546 -0.00015 0.00059 0.00082 0.00141 1.90686 A15 1.88359 0.00013 -0.00043 0.00021 -0.00023 1.88336 A16 2.15103 0.00045 -0.00061 0.00018 -0.00042 2.15061 A17 2.05442 -0.00034 0.00001 -0.00030 -0.00028 2.05414 A18 2.07774 -0.00011 0.00057 0.00011 0.00069 2.07843 A19 2.11040 -0.00060 0.00089 -0.00116 -0.00027 2.11013 A20 2.06048 0.00046 -0.00065 0.00113 0.00048 2.06096 A21 2.11229 0.00014 -0.00023 0.00002 -0.00022 2.11207 A22 2.07976 0.00088 -0.00032 0.00029 -0.00003 2.07973 A23 2.05238 0.00017 -0.00092 0.00039 -0.00053 2.05185 A24 2.15083 -0.00105 0.00120 -0.00064 0.00056 2.15139 A25 2.13840 -0.00052 0.00162 -0.00088 0.00072 2.13912 A26 2.08082 0.00057 -0.00189 0.00097 -0.00094 2.07988 A27 2.06396 -0.00006 0.00032 -0.00009 0.00021 2.06417 A28 2.08218 -0.00006 0.00001 0.00009 0.00010 2.08228 A29 2.06342 -0.00017 0.00123 -0.00039 0.00084 2.06426 A30 2.13759 0.00024 -0.00124 0.00030 -0.00095 2.13664 A31 2.09006 -0.00015 0.00025 -0.00026 -0.00002 2.09004 A32 1.87058 -0.00059 0.00079 -0.00222 -0.00143 1.86916 A33 1.92809 0.00000 -0.00071 -0.00137 -0.00208 1.92601 A34 1.92971 0.00001 -0.00099 -0.00038 -0.00137 1.92834 A35 2.04721 0.00081 -0.00183 0.00192 0.00009 2.04730 A36 1.78273 0.00019 -0.00052 0.00169 0.00118 1.78391 A37 2.03462 -0.00008 -0.00024 -0.00145 -0.00168 2.03293 A38 1.77506 -0.00024 0.00048 0.00003 0.00052 1.77557 A39 2.02339 -0.00014 0.00055 -0.00118 -0.00062 2.02276 A40 1.76690 -0.00008 -0.00018 0.00010 -0.00008 1.76682 A41 2.03857 0.00033 -0.00015 0.00114 0.00099 2.03957 D1 -2.47831 -0.00021 0.00147 -0.06955 -0.06808 -2.54639 D2 0.67015 -0.00026 0.00210 -0.06809 -0.06599 0.60417 D3 1.74679 -0.00039 0.00194 -0.07095 -0.06901 1.67778 D4 -1.38793 -0.00044 0.00257 -0.06949 -0.06692 -1.45484 D5 -0.34940 -0.00022 0.00166 -0.06696 -0.06531 -0.41470 D6 2.79907 -0.00027 0.00229 -0.06550 -0.06321 2.73586 D7 -3.11663 0.00003 0.00140 -0.00390 -0.00252 -3.11915 D8 0.00371 0.00003 -0.00059 -0.00236 -0.00295 0.00076 D9 0.02608 -0.00003 -0.00072 0.00060 -0.00012 0.02596 D10 -3.13677 -0.00003 -0.00270 0.00214 -0.00055 -3.13732 D11 -0.00046 -0.00004 0.00064 0.00274 0.00338 0.00293 D12 3.14006 0.00001 0.00267 -0.00159 0.00108 3.14114 D13 -2.01570 -0.00025 -0.01860 0.00767 -0.01093 -2.02663 D14 1.14841 -0.00027 -0.01648 0.00602 -0.01046 1.13795 D15 0.06694 -0.00012 -0.01783 0.00673 -0.01111 0.05583 D16 -3.05213 -0.00014 -0.01571 0.00508 -0.01064 -3.06277 D17 2.16033 0.00004 -0.01953 0.00698 -0.01255 2.14778 D18 -0.95874 0.00002 -0.01741 0.00533 -0.01208 -0.97082 D19 -2.94890 -0.00021 0.01180 0.01451 0.02630 -2.92261 D20 1.23417 -0.00030 0.01103 0.01516 0.02619 1.26036 D21 -0.81629 -0.00044 0.01133 0.01472 0.02606 -0.79023 D22 3.14136 -0.00019 -0.00800 -0.00367 -0.01167 3.12969 D23 -0.00111 -0.00019 -0.01102 -0.00602 -0.01704 -0.01815 D24 0.00022 -0.00036 -0.01215 -0.00277 -0.01492 -0.01470 D25 3.14093 -0.00036 -0.01516 -0.00512 -0.02029 3.12064 D26 -3.13494 -0.00002 -0.00065 -0.00143 -0.00209 -3.13703 D27 0.00374 0.00003 -0.00159 -0.00270 -0.00430 -0.00055 D28 -0.00043 0.00003 -0.00131 -0.00293 -0.00424 -0.00467 D29 3.13826 0.00008 -0.00224 -0.00420 -0.00645 3.13181 D30 3.13347 0.00006 -0.00029 -0.00146 -0.00176 3.13171 D31 -0.00124 0.00002 0.00033 0.00001 0.00034 -0.00090 D32 3.13559 0.00003 -0.00339 -0.00301 -0.00642 3.12917 D33 -0.00513 0.00002 -0.00042 -0.00068 -0.00110 -0.00622 D34 -0.02819 0.00005 -0.00546 -0.00139 -0.00687 -0.03506 D35 3.11427 0.00004 -0.00250 0.00094 -0.00155 3.11272 D36 -3.13710 -0.00005 0.00423 0.00543 0.00963 -3.12748 D37 0.00753 -0.00011 0.00520 0.00675 0.01193 0.01946 D38 0.00365 -0.00005 0.00132 0.00317 0.00449 0.00814 D39 -3.13491 -0.00010 0.00229 0.00450 0.00679 -3.12812 D40 3.13348 -0.00017 -0.00546 0.00160 -0.00386 3.12962 D41 -0.01112 -0.00012 -0.00643 0.00029 -0.00614 -0.01726 D42 -2.79747 -0.00009 0.00831 0.03191 0.04022 -2.75725 D43 -0.57342 -0.00018 0.00846 0.03079 0.03925 -0.53417 D44 1.66419 0.00001 0.00851 0.03134 0.03984 1.70404 D45 1.72248 -0.00017 0.00495 0.00738 0.01233 1.73481 D46 -0.50875 -0.00012 0.00529 0.00868 0.01398 -0.49478 D47 -2.73281 -0.00040 0.00527 0.00789 0.01316 -2.71965 D48 -2.97104 -0.00054 0.00906 0.00916 0.01822 -2.95281 D49 1.47816 -0.00065 0.00953 0.00734 0.01687 1.49503 D50 -0.73595 -0.00062 0.00905 0.00806 0.01711 -0.71885 Item Value Threshold Converged? Maximum Force 0.001730 0.002500 YES RMS Force 0.000366 0.001667 YES Maximum Displacement 0.134396 0.010000 NO RMS Displacement 0.032678 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679849 0.000000 3 C 5.784931 2.493858 0.000000 4 C 5.030325 3.766870 3.031814 0.000000 5 C 1.505322 2.312221 4.281766 3.785075 0.000000 6 C 4.286318 1.387213 1.503953 2.528714 2.781490 7 C 3.835410 2.398732 2.571082 1.465660 2.447495 8 C 2.546982 2.729234 3.839825 2.483480 1.422094 9 N 2.432225 1.344307 3.761017 4.265491 1.328970 10 O 2.831545 4.065943 4.979683 2.850095 2.370272 11 O 8.696518 5.836353 3.867007 4.996369 7.292309 12 O 8.348563 5.626683 3.256061 3.775677 6.897348 13 O 5.242043 4.776168 4.265439 1.234040 4.258021 14 O 8.815279 5.370371 3.085332 5.359504 7.318185 15 O 6.468280 3.448402 1.455608 3.147182 4.996582 16 P 8.057362 4.936292 2.618839 4.238221 6.575853 17 H 1.093122 3.903474 6.206590 5.819380 2.135898 18 H 1.098056 4.134331 6.237138 5.516931 2.150155 19 H 1.091488 4.449504 6.312045 5.049275 2.160840 20 H 4.497486 1.088223 2.691166 4.669183 3.269736 21 H 6.179477 2.566351 1.092754 4.101425 4.720258 22 H 6.292289 3.243561 1.096400 2.985367 4.810031 23 H 5.990621 4.122902 2.655948 1.099912 4.647993 24 H 3.815558 4.498330 4.902080 2.283334 3.186826 25 H 9.080188 6.081882 4.263537 5.768582 7.691258 26 H 9.217033 6.405919 3.957448 4.604612 7.756975 6 7 8 9 10 6 C 0.000000 7 C 1.417625 0.000000 8 C 2.430586 1.414001 0.000000 9 N 2.412983 2.800506 2.394991 0.000000 10 O 3.676303 2.412756 1.338745 3.589697 0.000000 11 O 4.886879 5.354959 6.600827 6.955326 7.391870 12 O 4.357730 4.550944 5.935599 6.755864 6.589556 13 O 3.660259 2.377572 2.838196 5.027538 2.591962 14 O 4.559839 5.458872 6.813473 6.695575 7.834153 15 O 2.412617 3.089815 4.388683 4.615354 5.376862 16 P 3.905903 4.528238 5.891975 6.168532 6.789326 17 H 4.751878 4.538238 3.376252 2.584850 3.793383 18 H 4.774293 4.353781 3.109849 2.910706 3.305803 19 H 4.815672 4.080576 2.685557 3.317919 2.460900 20 H 2.149716 3.396063 3.816506 2.065502 5.151977 21 H 2.143784 3.457742 4.571664 3.909847 5.808573 22 H 2.161478 2.877429 4.198276 4.428144 5.203468 23 H 2.748766 2.203723 3.461922 4.894791 3.947529 24 H 3.805307 2.401255 1.886693 4.280106 0.992920 25 H 5.308728 5.947912 7.150047 7.218569 8.027783 26 H 5.165378 5.408511 6.801723 7.575680 7.443482 11 12 13 14 15 11 O 0.000000 12 O 2.513404 0.000000 13 O 5.860658 4.571455 0.000000 14 O 2.628007 2.625998 6.459505 0.000000 15 O 2.498067 2.494785 4.286438 2.632024 0.000000 16 P 1.611031 1.618316 5.264434 1.478734 1.609471 17 H 8.995374 8.915496 6.126548 9.144554 6.840019 18 H 9.431053 8.869097 5.695979 9.310996 7.095747 19 H 8.931462 8.565072 5.017325 9.305933 6.834291 20 H 5.913555 5.914684 5.753966 5.150308 3.667798 21 H 4.186188 3.919093 5.333879 2.926160 2.080809 22 H 4.220151 2.918580 4.150979 3.091553 2.091289 23 H 4.185343 2.693784 2.013030 4.465894 2.553461 24 H 7.005934 6.026043 1.701257 7.556996 5.155411 25 H 0.971326 3.354266 6.690632 2.703491 2.979043 26 H 3.010157 0.971486 5.343308 2.692284 3.332060 16 17 18 19 20 16 P 0.000000 17 H 8.445949 0.000000 18 H 8.647280 1.765087 0.000000 19 H 8.406648 1.789884 1.769176 0.000000 20 H 4.990432 4.534790 4.887280 5.356578 0.000000 21 H 2.946234 6.459338 6.588684 6.841442 2.297147 22 H 2.750177 6.845046 6.612691 6.786069 3.489853 23 H 3.330750 6.718114 6.471383 6.087673 4.849184 24 H 6.429755 4.760379 4.261874 3.428498 5.578220 25 H 2.151130 9.275395 9.834960 9.378502 6.003349 26 H 2.159437 9.799465 9.686032 9.457009 6.617501 21 22 23 24 25 21 H 0.000000 22 H 1.770039 0.000000 23 H 3.741287 2.428342 0.000000 24 H 5.847496 4.997099 3.361390 0.000000 25 H 4.354430 4.734362 5.010482 7.726814 0.000000 26 H 4.487503 3.466296 3.505646 6.853031 3.746534 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.838804 -0.800661 0.449428 2 6 0 -1.409968 -1.927304 -0.268239 3 6 0 0.823975 -0.918268 -0.727230 4 6 0 -0.568227 1.743956 -0.319513 5 6 0 -3.361782 -0.764384 0.161184 6 6 0 -0.636355 -0.782738 -0.394152 7 6 0 -1.282605 0.467658 -0.225243 8 6 0 -2.669167 0.472828 0.051914 9 7 0 -2.726880 -1.920940 0.001692 10 8 0 -3.364997 1.605353 0.211437 11 8 0 3.733441 0.091423 1.611417 12 8 0 3.178736 1.319993 -0.509931 13 8 0 -1.120698 2.839399 -0.186714 14 8 0 3.895805 -1.201064 -0.671024 15 8 0 1.617269 -0.409241 0.381990 16 15 0 3.187124 -0.171185 0.118770 17 1 0 -5.070028 -1.674043 1.064777 18 1 0 -5.408397 -0.898421 -0.484238 19 1 0 -5.173543 0.109210 0.950859 20 1 0 -0.954797 -2.908722 -0.386004 21 1 0 1.080331 -1.968441 -0.887009 22 1 0 1.080905 -0.366030 -1.638884 23 1 0 0.513488 1.710999 -0.516015 24 1 0 -2.724431 2.357698 0.113751 25 1 0 4.110910 -0.723568 1.981256 26 1 0 3.968009 1.462257 -1.058196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0021373 0.2454016 0.2105811 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1265.0589912898 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39490476 A.U. after 12 cycles Convg = 0.4313D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001336097 RMS 0.000398857 Step number 19 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.44D-01 RLast= 1.93D-01 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00048 0.00469 0.01145 0.01438 0.01634 Eigenvalues --- 0.01890 0.01984 0.02082 0.02190 0.02314 Eigenvalues --- 0.02704 0.02786 0.03864 0.04797 0.05446 Eigenvalues --- 0.06189 0.07068 0.07352 0.07420 0.07759 Eigenvalues --- 0.08988 0.11839 0.14073 0.14097 0.14256 Eigenvalues --- 0.15409 0.15963 0.15994 0.16002 0.16023 Eigenvalues --- 0.16069 0.16098 0.17384 0.20099 0.21635 Eigenvalues --- 0.21688 0.22046 0.23366 0.23866 0.24303 Eigenvalues --- 0.24995 0.25042 0.27238 0.27683 0.28421 Eigenvalues --- 0.33342 0.34249 0.34418 0.34666 0.34705 Eigenvalues --- 0.34728 0.34755 0.37960 0.41170 0.41749 Eigenvalues --- 0.43344 0.43840 0.45523 0.49068 0.51710 Eigenvalues --- 0.52730 0.54229 0.62992 0.76963 0.77224 Eigenvalues --- 0.79020 0.84140 0.91516 0.93616 0.99778 Eigenvalues --- 1.00908 1.031711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.05314 -0.72476 1.03988 -0.36826 Cosine: 0.952 > 0.500 Length: 0.669 GDIIS step was calculated using 4 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00791873 RMS(Int)= 0.00008732 Iteration 2 RMS(Cart)= 0.00009003 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84465 -0.00014 0.00038 -0.00087 -0.00049 2.84416 R2 2.06570 -0.00001 0.00051 -0.00063 -0.00012 2.06558 R3 2.07502 -0.00009 -0.00046 0.00033 -0.00013 2.07490 R4 2.06261 0.00032 -0.00031 0.00099 0.00068 2.06330 R5 2.62145 -0.00043 -0.00025 0.00005 -0.00020 2.62125 R6 2.54037 0.00051 0.00012 0.00032 0.00044 2.54081 R7 2.05644 0.00021 0.00002 0.00010 0.00013 2.05657 R8 2.84206 0.00018 -0.00021 0.00054 0.00033 2.84238 R9 2.75070 0.00004 -0.00025 0.00042 0.00017 2.75087 R10 2.06501 0.00004 0.00009 -0.00004 0.00005 2.06505 R11 2.07190 0.00002 0.00020 -0.00032 -0.00012 2.07178 R12 2.76970 0.00052 0.00020 -0.00007 0.00013 2.76982 R13 2.33200 0.00017 -0.00023 0.00022 -0.00001 2.33198 R14 2.07853 0.00021 0.00033 -0.00017 0.00016 2.07869 R15 2.68737 0.00015 0.00027 -0.00054 -0.00027 2.68710 R16 2.51139 -0.00057 -0.00011 -0.00019 -0.00030 2.51109 R17 2.67892 0.00020 -0.00004 0.00060 0.00057 2.67949 R18 2.67207 0.00003 -0.00032 -0.00007 -0.00038 2.67169 R19 2.52986 0.00056 0.00046 -0.00019 0.00027 2.53013 R20 1.87635 0.00071 0.00033 0.00015 0.00048 1.87683 R21 3.04441 -0.00098 -0.00019 0.00015 -0.00004 3.04437 R22 1.83554 0.00046 0.00021 0.00002 0.00023 1.83577 R23 3.05817 -0.00127 -0.00078 0.00090 0.00012 3.05830 R24 1.83584 0.00054 0.00015 0.00014 0.00029 1.83613 R25 2.79440 0.00027 -0.00001 0.00014 0.00013 2.79454 R26 3.04146 -0.00134 0.00011 -0.00042 -0.00030 3.04116 A1 1.91197 -0.00011 0.00075 -0.00113 -0.00037 1.91160 A2 1.92656 -0.00002 -0.00098 0.00103 0.00005 1.92661 A3 1.94851 -0.00004 0.00031 -0.00066 -0.00036 1.94815 A4 1.87318 0.00033 -0.00091 0.00344 0.00253 1.87570 A5 1.92043 -0.00000 -0.00184 0.00162 -0.00022 1.92021 A6 1.88153 -0.00014 0.00262 -0.00414 -0.00152 1.88001 A7 2.16594 -0.00003 -0.00040 0.00052 0.00012 2.16606 A8 2.09558 0.00006 0.00036 -0.00028 0.00008 2.09566 A9 2.02166 -0.00003 0.00003 -0.00023 -0.00020 2.02146 A10 1.90594 0.00002 -0.00012 0.00022 0.00010 1.90604 A11 1.92493 -0.00005 0.00043 -0.00110 -0.00066 1.92427 A12 1.94583 0.00008 -0.00031 0.00130 0.00099 1.94682 A13 1.89615 -0.00003 0.00084 -0.00142 -0.00058 1.89557 A14 1.90686 -0.00012 -0.00121 0.00141 0.00021 1.90707 A15 1.88336 0.00010 0.00038 -0.00048 -0.00010 1.88327 A16 2.15061 0.00053 -0.00002 -0.00003 -0.00005 2.15056 A17 2.05414 -0.00023 -0.00014 0.00050 0.00036 2.05450 A18 2.07843 -0.00031 0.00017 -0.00048 -0.00031 2.07812 A19 2.11013 -0.00103 0.00075 -0.00289 -0.00214 2.10799 A20 2.06096 0.00073 -0.00074 0.00252 0.00178 2.06274 A21 2.11207 0.00030 -0.00001 0.00037 0.00036 2.11243 A22 2.07973 0.00043 0.00108 -0.00119 -0.00011 2.07962 A23 2.05185 0.00027 0.00018 -0.00009 0.00010 2.05195 A24 2.15139 -0.00070 -0.00127 0.00129 0.00001 2.15140 A25 2.13912 -0.00059 -0.00064 0.00116 0.00052 2.13964 A26 2.07988 0.00089 0.00041 -0.00053 -0.00012 2.07976 A27 2.06417 -0.00030 0.00024 -0.00065 -0.00040 2.06377 A28 2.08228 -0.00002 -0.00029 0.00057 0.00028 2.08255 A29 2.06426 -0.00099 0.00047 -0.00216 -0.00169 2.06257 A30 2.13664 0.00101 -0.00018 0.00159 0.00141 2.13805 A31 2.09004 -0.00022 0.00027 -0.00073 -0.00045 2.08958 A32 1.86916 0.00004 0.00010 0.00048 0.00058 1.86973 A33 1.92601 0.00009 0.00156 -0.00191 -0.00035 1.92566 A34 1.92834 0.00015 0.00108 -0.00099 0.00009 1.92843 A35 2.04730 0.00104 0.00015 0.00096 0.00111 2.04841 A36 1.78391 0.00034 -0.00111 0.00235 0.00125 1.78515 A37 2.03293 -0.00002 0.00092 -0.00120 -0.00028 2.03265 A38 1.77557 -0.00040 -0.00005 -0.00083 -0.00088 1.77470 A39 2.02276 -0.00024 0.00070 -0.00152 -0.00082 2.02195 A40 1.76682 -0.00005 -0.00005 0.00006 0.00000 1.76682 A41 2.03957 0.00035 -0.00064 0.00145 0.00080 2.04037 D1 -2.54639 -0.00015 0.05025 -0.07352 -0.02327 -2.56966 D2 0.60417 -0.00021 0.04845 -0.07268 -0.02423 0.57994 D3 1.67778 -0.00047 0.05150 -0.07766 -0.02616 1.65162 D4 -1.45484 -0.00053 0.04970 -0.07682 -0.02712 -1.48197 D5 -0.41470 -0.00026 0.04864 -0.07269 -0.02405 -0.43875 D6 2.73586 -0.00032 0.04685 -0.07186 -0.02501 2.71085 D7 -3.11915 0.00004 0.00227 -0.00041 0.00185 -3.11729 D8 0.00076 0.00002 0.00192 -0.00007 0.00185 0.00261 D9 0.02596 -0.00003 0.00053 -0.00228 -0.00176 0.02420 D10 -3.13732 -0.00006 0.00018 -0.00194 -0.00176 -3.13908 D11 0.00293 -0.00007 -0.00214 0.00020 -0.00194 0.00098 D12 3.14114 0.00000 -0.00047 0.00200 0.00153 -3.14051 D13 -2.02663 -0.00002 -0.01041 0.01164 0.00123 -2.02540 D14 1.13795 -0.00001 -0.01006 0.01130 0.00123 1.13918 D15 0.05583 -0.00008 -0.00920 0.00938 0.00018 0.05601 D16 -3.06277 -0.00007 -0.00885 0.00903 0.00018 -3.06259 D17 2.14778 0.00007 -0.00863 0.00890 0.00027 2.14805 D18 -0.97082 0.00008 -0.00828 0.00855 0.00027 -0.97055 D19 -2.92261 -0.00049 -0.01552 0.01420 -0.00132 -2.92393 D20 1.26036 -0.00042 -0.01648 0.01625 -0.00023 1.26013 D21 -0.79023 -0.00046 -0.01674 0.01684 0.00010 -0.79013 D22 3.12969 -0.00004 0.00320 -0.00355 -0.00035 3.12934 D23 -0.01815 0.00005 0.00581 -0.00564 0.00017 -0.01798 D24 -0.01470 -0.00013 0.00517 -0.00581 -0.00064 -0.01534 D25 3.12064 -0.00004 0.00778 -0.00790 -0.00012 3.12052 D26 -3.13703 -0.00004 0.00110 -0.00140 -0.00030 -3.13733 D27 -0.00055 0.00004 0.00199 -0.00176 0.00023 -0.00033 D28 -0.00467 0.00002 0.00294 -0.00225 0.00069 -0.00398 D29 3.13181 0.00011 0.00383 -0.00261 0.00122 3.13303 D30 3.13171 0.00010 0.00143 0.00012 0.00155 3.13326 D31 -0.00090 0.00005 -0.00037 0.00097 0.00060 -0.00030 D32 3.12917 0.00014 0.00333 -0.00328 0.00005 3.12923 D33 -0.00622 0.00006 0.00074 -0.00121 -0.00046 -0.00668 D34 -0.03506 0.00013 0.00300 -0.00295 0.00005 -0.03502 D35 3.11272 0.00004 0.00041 -0.00088 -0.00047 3.11226 D36 -3.12748 -0.00016 -0.00554 0.00431 -0.00122 -3.12870 D37 0.01946 -0.00024 -0.00647 0.00470 -0.00177 0.01769 D38 0.00814 -0.00008 -0.00304 0.00232 -0.00072 0.00741 D39 -3.12812 -0.00016 -0.00397 0.00271 -0.00127 -3.12938 D40 3.12962 0.00001 0.00032 0.00105 0.00138 3.13100 D41 -0.01726 0.00009 0.00124 0.00068 0.00192 -0.01534 D42 -2.75725 -0.00018 -0.02573 0.03456 0.00883 -2.74842 D43 -0.53417 -0.00023 -0.02509 0.03367 0.00858 -0.52560 D44 1.70404 -0.00011 -0.02536 0.03409 0.00874 1.71277 D45 1.73481 -0.00015 -0.00708 0.00864 0.00156 1.73636 D46 -0.49478 -0.00024 -0.00786 0.00933 0.00148 -0.49330 D47 -2.71965 -0.00050 -0.00744 0.00840 0.00096 -2.71869 D48 -2.95281 -0.00059 -0.01046 0.01103 0.00058 -2.95224 D49 1.49503 -0.00083 -0.00926 0.00876 -0.00051 1.49452 D50 -0.71885 -0.00070 -0.00972 0.00976 0.00004 -0.71881 Item Value Threshold Converged? Maximum Force 0.001336 0.002500 YES RMS Force 0.000399 0.001667 YES Maximum Displacement 0.046635 0.010000 NO RMS Displacement 0.007919 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.680414 0.000000 3 C 5.784672 2.493837 0.000000 4 C 5.028207 3.767329 3.032904 0.000000 5 C 1.505063 2.311981 4.281624 3.784931 0.000000 6 C 4.285835 1.387106 1.504125 2.529396 2.781200 7 C 3.834004 2.398970 2.571503 1.465726 2.447396 8 C 2.545089 2.729011 3.839822 2.483279 1.421951 9 N 2.433158 1.344540 3.761290 4.265982 1.328812 10 O 2.826598 4.065769 4.980889 2.851484 2.369075 11 O 8.694294 5.833769 3.866611 4.998951 7.290906 12 O 8.349545 5.627391 3.256592 3.779872 6.899203 13 O 5.239037 4.776437 4.266523 1.234033 4.257673 14 O 8.816775 5.371592 3.087501 5.363423 7.319829 15 O 6.468324 3.448000 1.455698 3.149648 4.997091 16 P 8.057502 4.936102 2.619658 4.241648 6.576534 17 H 1.093057 3.900097 6.206293 5.823576 2.135353 18 H 1.097988 4.143697 6.238380 5.502588 2.149914 19 H 1.091849 4.446385 6.310117 5.050020 2.160634 20 H 4.498584 1.088291 2.691116 4.669848 3.269539 21 H 6.179017 2.565654 1.092778 4.102372 4.719408 22 H 6.292388 3.244176 1.096336 2.987027 4.810434 23 H 5.989135 4.123970 2.657752 1.099997 4.648233 24 H 3.811151 4.499741 4.905144 2.286015 3.186558 25 H 9.083785 6.084114 4.266478 5.774581 7.695185 26 H 9.218127 6.406624 3.957910 4.608860 7.758849 6 7 8 9 10 6 C 0.000000 7 C 1.417925 0.000000 8 C 2.430376 1.413798 0.000000 9 N 2.413171 2.800935 2.394974 0.000000 10 O 3.676922 2.413637 1.338888 3.588902 0.000000 11 O 4.885774 5.354971 6.600219 6.953631 7.392986 12 O 4.359103 4.553451 5.938090 6.757443 6.594429 13 O 3.660819 2.377597 2.837958 5.027736 2.593423 14 O 4.561886 5.461519 6.815614 6.697242 7.837901 15 O 2.412920 3.090928 4.389445 4.615920 5.378956 16 P 3.906682 4.529911 5.893212 6.169109 6.792321 17 H 4.751579 4.540770 3.379380 2.579682 3.796797 18 H 4.774766 4.345178 3.097426 2.922915 3.281444 19 H 4.813750 4.080540 2.687177 3.314949 2.463682 20 H 2.149723 3.396407 3.816349 2.065636 5.151828 21 H 2.143478 3.457819 4.571111 3.909319 5.809038 22 H 2.162287 2.878580 4.199074 4.428801 5.205957 23 H 2.750003 2.204084 3.461954 4.895851 3.949006 24 H 3.807603 2.403439 1.887393 4.280670 0.993174 25 H 5.312063 5.952363 7.154331 7.222132 8.033432 26 H 5.166764 5.411108 6.804353 7.577186 7.448734 11 12 13 14 15 11 O 0.000000 12 O 2.514700 0.000000 13 O 5.864278 4.576662 0.000000 14 O 2.627820 2.625443 6.463790 0.000000 15 O 2.497036 2.494712 4.289183 2.632593 0.000000 16 P 1.611010 1.618380 5.268441 1.478805 1.609311 17 H 9.000713 8.921013 6.131907 9.146996 6.844649 18 H 9.427980 8.864684 5.675469 9.315108 7.095526 19 H 8.921393 8.565142 5.019368 9.303691 6.829270 20 H 5.911136 5.914891 5.754435 5.151182 3.667539 21 H 4.185341 3.919289 5.334783 2.928321 2.080485 22 H 4.220827 2.919711 4.152691 3.093983 2.091467 23 H 4.188901 2.698179 2.012912 4.470519 2.556523 24 H 7.009760 6.032955 1.703483 7.562959 5.159657 25 H 0.971445 3.353879 6.697441 2.700968 2.982064 26 H 3.012324 0.971638 5.348768 2.691250 3.331972 16 17 18 19 20 16 P 0.000000 17 H 8.450159 0.000000 18 H 8.646842 1.766619 0.000000 19 H 8.402413 1.789986 1.768430 0.000000 20 H 4.990070 4.529941 4.901261 5.352804 0.000000 21 H 2.946677 6.456423 6.594160 6.838236 2.296305 22 H 2.751560 6.843554 6.611706 6.788172 3.489827 23 H 3.334984 6.722260 6.459815 6.087888 4.850557 24 H 6.435068 4.765044 4.237154 3.430608 5.579791 25 H 2.150957 9.286528 9.839784 9.372770 6.005513 26 H 2.159666 9.804038 9.681829 9.458230 6.617507 21 22 23 24 25 21 H 0.000000 22 H 1.769945 0.000000 23 H 3.743206 2.430514 0.000000 24 H 5.849987 5.001263 3.364077 0.000000 25 H 4.356634 4.736745 5.016580 7.734778 0.000000 26 H 4.487612 3.467290 3.509902 6.860312 3.745086 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.837896 -0.800821 0.449433 2 6 0 -1.408423 -1.927493 -0.268046 3 6 0 0.824375 -0.916677 -0.728571 4 6 0 -0.570730 1.745153 -0.320101 5 6 0 -3.361232 -0.766388 0.160477 6 6 0 -0.636021 -0.782304 -0.394536 7 6 0 -1.283347 0.467833 -0.225313 8 6 0 -2.669655 0.471320 0.052103 9 7 0 -2.725813 -1.922445 0.000741 10 8 0 -3.368148 1.602079 0.213701 11 8 0 3.732007 0.090090 1.612963 12 8 0 3.180465 1.320788 -0.509512 13 8 0 -1.124711 2.839828 -0.187315 14 8 0 3.898354 -1.199455 -0.670639 15 8 0 1.618149 -0.408416 0.380775 16 15 0 3.188119 -0.170502 0.119099 17 1 0 -5.073179 -1.687065 1.044402 18 1 0 -5.409104 -0.870415 -0.485690 19 1 0 -5.166418 0.099074 0.973262 20 1 0 -0.952788 -2.908550 -0.387632 21 1 0 1.080778 -1.966848 -0.888452 22 1 0 1.081342 -0.364458 -1.640150 23 1 0 0.511106 1.714031 -0.516711 24 1 0 -2.729939 2.356686 0.115454 25 1 0 4.115821 -0.723709 1.979192 26 1 0 3.969938 1.462836 -1.057815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0020671 0.2452820 0.2105077 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1264.9236616080 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39496121 A.U. after 9 cycles Convg = 0.9457D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001333595 RMS 0.000352295 Step number 20 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 6.37D-02 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00015 0.00464 0.00838 0.01145 0.01440 Eigenvalues --- 0.01641 0.01892 0.02007 0.02171 0.02290 Eigenvalues --- 0.02360 0.02971 0.03334 0.04778 0.04837 Eigenvalues --- 0.05453 0.07162 0.07342 0.07386 0.07717 Eigenvalues --- 0.09006 0.11866 0.14074 0.14179 0.14247 Eigenvalues --- 0.15261 0.15964 0.15987 0.16003 0.16023 Eigenvalues --- 0.16080 0.16372 0.17379 0.20067 0.21362 Eigenvalues --- 0.21865 0.21992 0.23313 0.23562 0.24254 Eigenvalues --- 0.24754 0.24997 0.25273 0.27732 0.31345 Eigenvalues --- 0.33729 0.34246 0.34526 0.34666 0.34687 Eigenvalues --- 0.34745 0.35848 0.37951 0.40866 0.42773 Eigenvalues --- 0.43820 0.44996 0.48599 0.48859 0.52015 Eigenvalues --- 0.53326 0.53659 0.62517 0.76947 0.76995 Eigenvalues --- 0.78893 0.80711 0.88970 0.93620 0.99344 Eigenvalues --- 1.00198 1.012081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 4.87471 -4.82417 0.94946 Cosine: 0.996 > 0.500 Length: 0.976 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.07585704 RMS(Int)= 0.00933520 Iteration 2 RMS(Cart)= 0.01148262 RMS(Int)= 0.00020258 Iteration 3 RMS(Cart)= 0.00022704 RMS(Int)= 0.00001242 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84416 -0.00001 -0.00137 -0.00231 -0.00367 2.84048 R2 2.06558 -0.00006 0.00022 -0.00154 -0.00132 2.06426 R3 2.07490 -0.00002 -0.00122 0.00006 -0.00116 2.07374 R4 2.06330 0.00016 0.00236 0.00315 0.00551 2.06881 R5 2.62125 -0.00040 -0.00120 -0.00146 -0.00266 2.61859 R6 2.54081 0.00047 0.00201 0.00287 0.00488 2.54569 R7 2.05657 0.00016 0.00080 -0.00010 0.00070 2.05727 R8 2.84238 0.00003 0.00139 -0.00010 0.00128 2.84367 R9 2.75087 -0.00005 0.00078 -0.00051 0.00027 2.75114 R10 2.06505 0.00004 0.00045 0.00025 0.00070 2.06575 R11 2.07178 0.00004 -0.00051 -0.00024 -0.00075 2.07103 R12 2.76982 0.00043 0.00116 -0.00050 0.00065 2.77048 R13 2.33198 0.00014 -0.00065 0.00051 -0.00014 2.33185 R14 2.07869 0.00019 0.00199 -0.00083 0.00116 2.07986 R15 2.68710 0.00040 -0.00080 0.00132 0.00053 2.68763 R16 2.51109 -0.00053 -0.00144 -0.00191 -0.00335 2.50774 R17 2.67949 -0.00001 0.00239 0.00141 0.00381 2.68330 R18 2.67169 -0.00009 -0.00195 -0.00306 -0.00501 2.66668 R19 2.53013 0.00040 0.00274 -0.00098 0.00176 2.53189 R20 1.87683 0.00043 0.00357 -0.00055 0.00302 1.87985 R21 3.04437 -0.00096 0.00082 -0.00347 -0.00266 3.04171 R22 1.83577 0.00033 0.00187 -0.00047 0.00140 1.83717 R23 3.05830 -0.00129 0.00049 -0.00249 -0.00201 3.05629 R24 1.83613 0.00038 0.00207 -0.00022 0.00184 1.83797 R25 2.79454 0.00022 0.00059 0.00062 0.00120 2.79574 R26 3.04116 -0.00133 0.00015 -0.00597 -0.00582 3.03534 A1 1.91160 -0.00007 -0.00050 -0.00170 -0.00224 1.90936 A2 1.92661 0.00008 -0.00122 0.00341 0.00216 1.92877 A3 1.94815 -0.00009 -0.00119 -0.00342 -0.00465 1.94350 A4 1.87570 0.00019 0.00930 0.01345 0.02270 1.89840 A5 1.92021 0.00004 -0.00356 0.00071 -0.00288 1.91733 A6 1.88001 -0.00014 -0.00245 -0.01188 -0.01436 1.86565 A7 2.16606 -0.00003 0.00005 0.00050 0.00052 2.16659 A8 2.09566 0.00005 0.00078 0.00044 0.00119 2.09685 A9 2.02146 -0.00002 -0.00081 -0.00094 -0.00178 2.01969 A10 1.90604 -0.00003 -0.00082 0.00145 0.00063 1.90667 A11 1.92427 0.00002 -0.00237 -0.00084 -0.00321 1.92106 A12 1.94682 -0.00002 0.00534 -0.00015 0.00519 1.95201 A13 1.89557 0.00003 -0.00160 -0.00019 -0.00179 1.89378 A14 1.90707 -0.00012 -0.00054 -0.00220 -0.00275 1.90432 A15 1.88327 0.00012 -0.00016 0.00190 0.00175 1.88501 A16 2.15056 0.00047 0.00021 -0.00061 -0.00040 2.15016 A17 2.05450 -0.00026 0.00165 -0.00024 0.00141 2.05591 A18 2.07812 -0.00020 -0.00186 0.00085 -0.00101 2.07710 A19 2.10799 -0.00066 -0.00802 -0.00964 -0.01767 2.09032 A20 2.06274 0.00048 0.00645 0.00859 0.01504 2.07777 A21 2.11243 0.00018 0.00161 0.00104 0.00265 2.11508 A22 2.07962 0.00051 -0.00039 0.00327 0.00288 2.08250 A23 2.05195 0.00028 0.00089 0.00096 0.00185 2.05380 A24 2.15140 -0.00080 -0.00049 -0.00427 -0.00476 2.14664 A25 2.13964 -0.00059 0.00134 0.00167 0.00301 2.14265 A26 2.07976 0.00081 0.00044 -0.00007 0.00037 2.08013 A27 2.06377 -0.00022 -0.00176 -0.00161 -0.00337 2.06040 A28 2.08255 -0.00003 0.00098 0.00128 0.00225 2.08481 A29 2.06257 -0.00055 -0.00734 -0.00449 -0.01183 2.05074 A30 2.13805 0.00058 0.00638 0.00321 0.00959 2.14764 A31 2.08958 -0.00019 -0.00175 -0.00217 -0.00391 2.08568 A32 1.86973 -0.00024 0.00360 -0.00258 0.00101 1.87075 A33 1.92566 0.00007 0.00062 -0.00189 -0.00127 1.92438 A34 1.92843 0.00009 0.00166 0.00047 0.00213 1.93056 A35 2.04841 0.00085 0.00421 0.00859 0.01280 2.06121 A36 1.78515 0.00022 0.00371 0.00736 0.01108 1.79623 A37 2.03265 -0.00003 0.00051 -0.00363 -0.00311 2.02954 A38 1.77470 -0.00027 -0.00388 -0.00367 -0.00755 1.76714 A39 2.02195 -0.00014 -0.00257 -0.00425 -0.00682 2.01513 A40 1.76682 -0.00009 0.00008 -0.00086 -0.00076 1.76606 A41 2.04037 0.00029 0.00217 0.00564 0.00781 2.04818 D1 -2.56966 -0.00023 -0.02551 -0.18603 -0.21153 -2.78120 D2 0.57994 -0.00025 -0.03122 -0.18430 -0.21551 0.36443 D3 1.65162 -0.00047 -0.03585 -0.20351 -0.23937 1.41225 D4 -1.48197 -0.00049 -0.04156 -0.20178 -0.24334 -1.72531 D5 -0.43875 -0.00029 -0.03117 -0.18859 -0.21976 -0.65851 D6 2.71085 -0.00031 -0.03688 -0.18685 -0.22373 2.48712 D7 -3.11729 -0.00002 0.00958 -0.00273 0.00685 -3.11045 D8 0.00261 -0.00004 0.00997 -0.00443 0.00554 0.00815 D9 0.02420 0.00003 -0.00669 0.00129 -0.00540 0.01881 D10 -3.13908 0.00001 -0.00630 -0.00041 -0.00671 3.13740 D11 0.00098 -0.00000 -0.01074 0.00281 -0.00790 -0.00692 D12 -3.14051 -0.00005 0.00491 -0.00105 0.00385 -3.13666 D13 -2.02540 -0.00009 0.01514 -0.02311 -0.00796 -2.03337 D14 1.13918 -0.00008 0.01471 -0.02138 -0.00667 1.13251 D15 0.05601 -0.00006 0.01124 -0.02296 -0.01171 0.04430 D16 -3.06259 -0.00005 0.01081 -0.02123 -0.01042 -3.07300 D17 2.14805 0.00009 0.01294 -0.02122 -0.00828 2.13977 D18 -0.97055 0.00010 0.01251 -0.01950 -0.00699 -0.97754 D19 -2.92393 -0.00039 -0.03009 -0.01517 -0.04527 -2.96920 D20 1.26013 -0.00042 -0.02577 -0.01490 -0.04067 1.21946 D21 -0.79013 -0.00051 -0.02436 -0.01584 -0.04021 -0.83034 D22 3.12934 -0.00003 0.00973 -0.01880 -0.00908 3.12027 D23 -0.01798 0.00004 0.01683 -0.01982 -0.00298 -0.02096 D24 -0.01534 -0.00011 0.01168 -0.02169 -0.01002 -0.02536 D25 3.12052 -0.00004 0.01878 -0.02271 -0.00392 3.11660 D26 -3.13733 -0.00001 0.00080 -0.00115 -0.00031 -3.13765 D27 -0.00033 0.00004 0.00495 -0.00088 0.00407 0.00375 D28 -0.00398 0.00001 0.00670 -0.00290 0.00380 -0.00017 D29 3.13303 0.00007 0.01085 -0.00263 0.00819 3.14122 D30 3.13326 0.00004 0.00769 -0.00081 0.00692 3.14018 D31 -0.00030 0.00002 0.00202 0.00098 0.00298 0.00268 D32 3.12923 0.00014 0.00630 0.00126 0.00755 3.13678 D33 -0.00668 0.00006 -0.00074 0.00227 0.00151 -0.00517 D34 -0.03502 0.00014 0.00671 -0.00041 0.00630 -0.02872 D35 3.11226 0.00006 -0.00034 0.00059 0.00026 3.11251 D36 -3.12870 -0.00013 -0.01388 0.00212 -0.01174 -3.14044 D37 0.01769 -0.00018 -0.01817 0.00186 -0.01632 0.00137 D38 0.00741 -0.00005 -0.00707 0.00116 -0.00591 0.00150 D39 -3.12938 -0.00011 -0.01136 0.00089 -0.01049 -3.13988 D40 3.13100 0.00001 0.00899 0.00564 0.01464 -3.13755 D41 -0.01534 0.00007 0.01326 0.00591 0.01917 0.00383 D42 -2.74842 -0.00021 -0.00397 0.06187 0.05788 -2.69054 D43 -0.52560 -0.00024 -0.00403 0.05982 0.05579 -0.46981 D44 1.71277 -0.00010 -0.00398 0.06182 0.05787 1.77064 D45 1.73636 -0.00020 -0.00567 0.00617 0.00050 1.73686 D46 -0.49330 -0.00025 -0.00755 0.00787 0.00032 -0.49297 D47 -2.71869 -0.00046 -0.00878 0.00399 -0.00479 -2.72348 D48 -2.95224 -0.00065 -0.01506 -0.00762 -0.02267 -2.97491 D49 1.49452 -0.00079 -0.01798 -0.01419 -0.03216 1.46236 D50 -0.71881 -0.00072 -0.01610 -0.01159 -0.02770 -0.74651 Item Value Threshold Converged? Maximum Force 0.001334 0.002500 YES RMS Force 0.000352 0.001667 YES Maximum Displacement 0.412549 0.010000 NO RMS Displacement 0.083072 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685429 0.000000 3 C 5.781707 2.495334 0.000000 4 C 5.011893 3.770101 3.033155 0.000000 5 C 1.503119 2.310061 4.279534 3.784793 0.000000 6 C 4.281271 1.385696 1.504805 2.533544 2.778217 7 C 3.822539 2.400843 2.570555 1.466073 2.446961 8 C 2.530767 2.727203 3.835826 2.481578 1.422230 9 N 2.440777 1.347122 3.764976 4.270140 1.327038 10 O 2.789546 4.064107 4.984300 2.861018 2.361681 11 O 8.656913 5.819400 3.864071 4.975296 7.262117 12 O 8.384346 5.635150 3.242728 3.853995 6.937148 13 O 5.216823 4.778303 4.266598 1.233960 4.257012 14 O 8.823818 5.371278 3.119163 5.424445 7.330093 15 O 6.464318 3.453057 1.455840 3.145100 4.996849 16 P 8.057290 4.934542 2.627202 4.273484 6.581030 17 H 1.092361 3.880517 6.207248 5.855919 2.131505 18 H 1.097375 4.223845 6.246740 5.370602 2.149296 19 H 1.094765 4.411711 6.290644 5.074167 2.157845 20 H 4.507821 1.088662 2.694876 4.673770 3.267648 21 H 6.180193 2.565338 1.093150 4.103148 4.716584 22 H 6.289233 3.245397 1.095940 2.992181 4.810228 23 H 5.976557 4.129180 2.660508 1.100613 4.649532 24 H 3.777303 4.506593 4.917564 2.302106 3.184118 25 H 9.069385 6.098089 4.294275 5.767837 7.688654 26 H 9.262484 6.415976 3.952465 4.704775 7.805190 6 7 8 9 10 6 C 0.000000 7 C 1.419939 0.000000 8 C 2.427378 1.411144 0.000000 9 N 2.414526 2.804764 2.395483 0.000000 10 O 3.679674 2.418411 1.339820 3.583541 0.000000 11 O 4.869905 5.327096 6.564684 6.937921 7.358063 12 O 4.378303 4.601379 5.988885 6.781000 6.672255 13 O 3.664159 2.377593 2.836851 5.030371 2.604546 14 O 4.584032 5.498213 6.840925 6.699550 7.879839 15 O 2.414133 3.086097 4.382944 4.624313 5.377043 16 P 3.915048 4.545997 5.903090 6.172510 6.814871 17 H 4.751794 4.560836 3.403194 2.544647 3.821366 18 H 4.776204 4.265211 2.984492 3.029850 3.061065 19 H 4.796223 4.089524 2.715423 3.277945 2.519805 20 H 2.149490 3.398968 3.814889 2.067076 5.150259 21 H 2.142040 3.457117 4.567092 3.911548 5.811135 22 H 2.166255 2.883035 4.200080 4.431707 5.218502 23 H 2.756723 2.205804 3.461072 4.902509 3.958968 24 H 3.819444 2.414576 1.890059 4.282933 0.994774 25 H 5.322631 5.945982 7.138383 7.232458 8.012766 26 H 5.193667 5.473652 6.869595 7.603317 7.547275 11 12 13 14 15 11 O 0.000000 12 O 2.523952 0.000000 13 O 5.840513 4.668082 0.000000 14 O 2.624609 2.619451 6.530774 0.000000 15 O 2.485874 2.490739 4.286338 2.636733 0.000000 16 P 1.609603 1.617318 5.305321 1.479442 1.606233 17 H 9.044167 8.992240 6.172792 9.157966 6.889942 18 H 9.369750 8.840181 5.487753 9.351579 7.079660 19 H 8.810791 8.609061 5.064005 9.274588 6.780223 20 H 5.909439 5.905632 5.757350 5.137292 3.679005 21 H 4.185868 3.879048 5.335300 2.931044 2.079587 22 H 4.227214 2.900072 4.156694 3.169986 2.089310 23 H 4.171124 2.771923 2.012771 4.544200 2.551064 24 H 6.986635 6.128857 1.718608 7.625868 5.167199 25 H 0.972186 3.351189 6.685952 2.683473 2.998307 26 H 3.023652 0.972612 5.467687 2.684797 3.330542 16 17 18 19 20 16 P 0.000000 17 H 8.488702 0.000000 18 H 8.635951 1.780150 0.000000 19 H 8.365371 1.789999 1.760956 0.000000 20 H 4.984369 4.499067 5.023753 5.307578 0.000000 21 H 2.936217 6.443047 6.648806 6.807837 2.297803 22 H 2.776877 6.826443 6.600240 6.802935 3.489310 23 H 3.373690 6.753685 6.351497 6.103394 4.857410 24 H 6.473704 4.798443 4.011596 3.482027 5.587573 25 H 2.149340 9.352795 9.828207 9.264572 6.035616 26 H 2.160852 9.870803 9.673104 9.521006 6.603669 21 22 23 24 25 21 H 0.000000 22 H 1.771048 0.000000 23 H 3.746603 2.438771 0.000000 24 H 5.861599 5.021655 3.380628 0.000000 25 H 4.391075 4.771564 5.015754 7.724536 0.000000 26 H 4.447486 3.467674 3.606963 6.980388 3.732515 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.829759 -0.804018 0.453695 2 6 0 -1.396793 -1.928069 -0.276809 3 6 0 0.826095 -0.894416 -0.742667 4 6 0 -0.591844 1.754734 -0.328565 5 6 0 -3.356233 -0.784260 0.157559 6 6 0 -0.634938 -0.777381 -0.401900 7 6 0 -1.290573 0.469902 -0.226816 8 6 0 -2.673005 0.458986 0.056184 9 7 0 -2.717093 -1.935193 -0.009426 10 8 0 -3.390543 1.575811 0.237731 11 8 0 3.693887 0.152817 1.625904 12 8 0 3.224630 1.281941 -0.582084 13 8 0 -1.157808 2.843628 -0.199522 14 8 0 3.921701 -1.243055 -0.585027 15 8 0 1.619491 -0.372771 0.360909 16 15 0 3.196013 -0.170057 0.129677 17 1 0 -5.106733 -1.782835 0.851758 18 1 0 -5.408124 -0.617922 -0.460140 19 1 0 -5.103295 -0.021048 1.168291 20 1 0 -0.935838 -2.905700 -0.406976 21 1 0 1.092615 -1.943411 -0.896141 22 1 0 1.076995 -0.343984 -1.656536 23 1 0 0.490716 1.735977 -0.526207 24 1 0 -2.769104 2.345141 0.130401 25 1 0 4.101302 -0.635703 2.022634 26 1 0 4.032360 1.386863 -1.113628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0011784 0.2443335 0.2099835 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1264.1159493585 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39547162 A.U. after 12 cycles Convg = 0.9238D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001974420 RMS 0.000535966 Step number 21 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 5.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00464 0.00497 0.01137 0.01442 Eigenvalues --- 0.01644 0.01892 0.02003 0.02168 0.02290 Eigenvalues --- 0.02372 0.02985 0.03260 0.04732 0.04838 Eigenvalues --- 0.05453 0.07140 0.07381 0.07427 0.07798 Eigenvalues --- 0.09016 0.11878 0.14101 0.14193 0.14237 Eigenvalues --- 0.15310 0.15969 0.15988 0.16003 0.16032 Eigenvalues --- 0.16081 0.16409 0.17368 0.20077 0.21458 Eigenvalues --- 0.21946 0.22158 0.23340 0.23731 0.24270 Eigenvalues --- 0.24950 0.25007 0.26000 0.27749 0.31877 Eigenvalues --- 0.33842 0.34255 0.34529 0.34667 0.34690 Eigenvalues --- 0.34744 0.36280 0.39067 0.40886 0.42784 Eigenvalues --- 0.43825 0.45003 0.48758 0.50376 0.52166 Eigenvalues --- 0.53301 0.55521 0.62483 0.76953 0.77066 Eigenvalues --- 0.79086 0.82701 0.90921 0.93624 0.99555 Eigenvalues --- 1.00911 1.028881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.50637 -0.50637 Cosine: 0.978 > 0.500 Length: 1.263 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.06901992 RMS(Int)= 0.02099607 Iteration 2 RMS(Cart)= 0.02814188 RMS(Int)= 0.00117813 Iteration 3 RMS(Cart)= 0.00122658 RMS(Int)= 0.00001400 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00001393 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001393 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84048 0.00072 -0.00186 -0.00095 -0.00281 2.83767 R2 2.06426 -0.00019 -0.00067 -0.00126 -0.00193 2.06234 R3 2.07374 0.00035 -0.00059 0.00030 -0.00028 2.07346 R4 2.06881 -0.00074 0.00279 0.00172 0.00451 2.07332 R5 2.61859 -0.00007 -0.00135 -0.00094 -0.00229 2.61630 R6 2.54569 -0.00022 0.00247 0.00135 0.00382 2.54951 R7 2.05727 -0.00018 0.00035 -0.00016 0.00020 2.05747 R8 2.84367 -0.00064 0.00065 -0.00052 0.00013 2.84380 R9 2.75114 -0.00069 0.00014 -0.00073 -0.00060 2.75054 R10 2.06575 -0.00007 0.00036 -0.00003 0.00033 2.06608 R11 2.07103 0.00026 -0.00038 0.00001 -0.00037 2.07066 R12 2.77048 -0.00008 0.00033 -0.00022 0.00011 2.77059 R13 2.33185 -0.00003 -0.00007 -0.00005 -0.00012 2.33173 R14 2.07986 -0.00004 0.00059 0.00033 0.00092 2.08078 R15 2.68763 0.00132 0.00027 0.00135 0.00162 2.68924 R16 2.50774 -0.00001 -0.00170 -0.00095 -0.00264 2.50510 R17 2.68330 -0.00078 0.00193 0.00086 0.00279 2.68609 R18 2.66668 -0.00016 -0.00254 -0.00084 -0.00338 2.66330 R19 2.53189 -0.00058 0.00089 -0.00007 0.00082 2.53271 R20 1.87985 -0.00127 0.00153 -0.00007 0.00146 1.88131 R21 3.04171 -0.00002 -0.00135 -0.00041 -0.00176 3.03995 R22 1.83717 -0.00052 0.00071 -0.00011 0.00059 1.83776 R23 3.05629 -0.00056 -0.00102 0.00004 -0.00097 3.05531 R24 1.83797 -0.00071 0.00093 -0.00008 0.00085 1.83882 R25 2.79574 -0.00033 0.00061 0.00027 0.00088 2.79662 R26 3.03534 -0.00021 -0.00295 -0.00236 -0.00530 3.03004 A1 1.90936 0.00030 -0.00113 -0.00044 -0.00162 1.90774 A2 1.92877 0.00061 0.00109 0.00375 0.00479 1.93356 A3 1.94350 -0.00036 -0.00235 -0.00295 -0.00533 1.93817 A4 1.89840 -0.00085 0.01149 0.00580 0.01722 1.91563 A5 1.91733 0.00025 -0.00146 0.00148 0.00000 1.91733 A6 1.86565 0.00002 -0.00727 -0.00750 -0.01481 1.85084 A7 2.16659 0.00001 0.00026 0.00014 0.00038 2.16696 A8 2.09685 -0.00004 0.00061 0.00013 0.00071 2.09756 A9 2.01969 0.00004 -0.00090 -0.00030 -0.00122 2.01847 A10 1.90667 -0.00041 0.00032 -0.00198 -0.00166 1.90501 A11 1.92106 0.00056 -0.00163 0.00230 0.00067 1.92173 A12 1.95201 -0.00055 0.00263 -0.00106 0.00157 1.95358 A13 1.89378 0.00021 -0.00091 0.00095 0.00005 1.89382 A14 1.90432 0.00011 -0.00139 -0.00118 -0.00257 1.90175 A15 1.88501 0.00011 0.00088 0.00102 0.00190 1.88692 A16 2.15016 -0.00021 -0.00020 -0.00057 -0.00078 2.14939 A17 2.05591 -0.00021 0.00071 0.00008 0.00079 2.05670 A18 2.07710 0.00042 -0.00051 0.00049 -0.00002 2.07709 A19 2.09032 0.00185 -0.00895 -0.00331 -0.01226 2.07806 A20 2.07777 -0.00136 0.00761 0.00292 0.01053 2.08830 A21 2.11508 -0.00049 0.00134 0.00040 0.00174 2.11683 A22 2.08250 0.00023 0.00146 -0.00015 0.00131 2.08382 A23 2.05380 0.00015 0.00094 0.00085 0.00178 2.05558 A24 2.14664 -0.00038 -0.00241 -0.00066 -0.00306 2.14358 A25 2.14265 -0.00005 0.00153 0.00111 0.00263 2.14528 A26 2.08013 -0.00018 0.00019 -0.00004 0.00015 2.08028 A27 2.06040 0.00023 -0.00171 -0.00107 -0.00279 2.05761 A28 2.08481 -0.00015 0.00114 0.00050 0.00164 2.08645 A29 2.05074 0.00197 -0.00599 -0.00200 -0.00799 2.04275 A30 2.14764 -0.00182 0.00485 0.00150 0.00635 2.15399 A31 2.08568 0.00025 -0.00198 -0.00082 -0.00280 2.08288 A32 1.87075 -0.00125 0.00051 -0.00029 0.00023 1.87098 A33 1.92438 -0.00016 -0.00065 -0.00269 -0.00334 1.92104 A34 1.93056 -0.00033 0.00108 -0.00134 -0.00026 1.93030 A35 2.06121 -0.00123 0.00648 -0.00001 0.00647 2.06767 A36 1.79623 -0.00078 0.00561 0.00283 0.00845 1.80467 A37 2.02954 -0.00011 -0.00158 -0.00275 -0.00431 2.02523 A38 1.76714 0.00076 -0.00382 -0.00010 -0.00391 1.76324 A39 2.01513 0.00083 -0.00345 -0.00006 -0.00350 2.01163 A40 1.76606 -0.00045 -0.00038 -0.00222 -0.00258 1.76348 A41 2.04818 -0.00036 0.00395 0.00242 0.00637 2.05455 D1 -2.78120 -0.00069 -0.10712 -0.16677 -0.27387 -3.05506 D2 0.36443 -0.00058 -0.10913 -0.16975 -0.27886 0.08557 D3 1.41225 -0.00022 -0.12121 -0.17596 -0.29718 1.11507 D4 -1.72531 -0.00011 -0.12322 -0.17894 -0.30218 -2.02748 D5 -0.65851 -0.00040 -0.11128 -0.16713 -0.27841 -0.93692 D6 2.48712 -0.00030 -0.11329 -0.17011 -0.28341 2.20371 D7 -3.11045 -0.00022 0.00347 0.00014 0.00360 -3.10685 D8 0.00815 -0.00020 0.00280 0.00226 0.00507 0.01321 D9 0.01881 0.00023 -0.00273 -0.00320 -0.00594 0.01287 D10 3.13740 0.00025 -0.00340 -0.00108 -0.00447 3.13293 D11 -0.00692 0.00022 -0.00400 -0.00086 -0.00484 -0.01176 D12 -3.13666 -0.00021 0.00195 0.00234 0.00429 -3.13237 D13 -2.03337 -0.00024 -0.00403 0.01717 0.01314 -2.02023 D14 1.13251 -0.00028 -0.00338 0.01490 0.01153 1.14404 D15 0.04430 0.00010 -0.00593 0.01852 0.01259 0.05689 D16 -3.07300 0.00007 -0.00528 0.01625 0.01097 -3.06203 D17 2.13977 0.00026 -0.00419 0.02067 0.01647 2.15624 D18 -0.97754 0.00023 -0.00354 0.01840 0.01486 -0.96268 D19 -2.96920 0.00027 -0.02292 -0.00948 -0.03240 -3.00160 D20 1.21946 -0.00030 -0.02060 -0.01167 -0.03227 1.18719 D21 -0.83034 -0.00061 -0.02036 -0.01278 -0.03314 -0.86348 D22 3.12027 0.00014 -0.00460 -0.00401 -0.00862 3.11165 D23 -0.02096 0.00017 -0.00151 -0.00365 -0.00516 -0.02612 D24 -0.02536 0.00009 -0.00507 -0.00445 -0.00953 -0.03489 D25 3.11660 0.00013 -0.00199 -0.00409 -0.00607 3.11053 D26 -3.13765 0.00006 -0.00016 -0.00410 -0.00422 3.14132 D27 0.00375 -0.00010 0.00206 -0.00624 -0.00416 -0.00042 D28 -0.00017 -0.00006 0.00193 -0.00105 0.00088 0.00070 D29 3.14122 -0.00021 0.00415 -0.00319 0.00094 -3.14103 D30 3.14018 -0.00019 0.00350 0.00323 0.00679 -3.13622 D31 0.00268 -0.00009 0.00151 0.00021 0.00171 0.00439 D32 3.13678 0.00007 0.00383 -0.00258 0.00124 3.13802 D33 -0.00517 0.00004 0.00077 -0.00294 -0.00218 -0.00735 D34 -0.02872 0.00011 0.00319 -0.00037 0.00282 -0.02590 D35 3.11251 0.00007 0.00013 -0.00072 -0.00060 3.11191 D36 -3.14044 0.00005 -0.00594 0.00206 -0.00387 3.13888 D37 0.00137 0.00021 -0.00826 0.00433 -0.00393 -0.00256 D38 0.00150 0.00008 -0.00299 0.00241 -0.00058 0.00093 D39 -3.13988 0.00024 -0.00531 0.00468 -0.00064 -3.14052 D40 -3.13755 0.00006 0.00741 0.00385 0.01127 -3.12629 D41 0.00383 -0.00010 0.00971 0.00163 0.01133 0.01516 D42 -2.69054 -0.00048 0.02931 0.04530 0.07460 -2.61594 D43 -0.46981 -0.00009 0.02825 0.04565 0.07389 -0.39592 D44 1.77064 -0.00002 0.02930 0.04693 0.07626 1.84690 D45 1.73686 -0.00050 0.00025 0.00026 0.00052 1.73738 D46 -0.49297 -0.00030 0.00016 0.00163 0.00180 -0.49117 D47 -2.72348 -0.00003 -0.00243 0.00027 -0.00216 -2.72564 D48 -2.97491 -0.00098 -0.01148 -0.01437 -0.02584 -3.00075 D49 1.46236 -0.00024 -0.01629 -0.01674 -0.03303 1.42933 D50 -0.74651 -0.00073 -0.01403 -0.01644 -0.03047 -0.77698 Item Value Threshold Converged? Maximum Force 0.001974 0.002500 YES RMS Force 0.000536 0.001667 YES Maximum Displacement 0.490266 0.010000 NO RMS Displacement 0.093264 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.688681 0.000000 3 C 5.778798 2.495323 0.000000 4 C 5.000616 3.772155 3.034079 0.000000 5 C 1.501631 2.308718 4.277590 3.785144 0.000000 6 C 4.277728 1.384485 1.504875 2.536701 2.776098 7 C 3.814843 2.402372 2.569763 1.466131 2.447329 8 C 2.521164 2.726016 3.832628 2.480204 1.423087 9 N 2.445769 1.349141 3.766845 4.273375 1.325639 10 O 2.764426 4.062725 4.985998 2.867031 2.357046 11 O 8.624734 5.799432 3.862196 4.972546 7.238109 12 O 8.400766 5.626551 3.221560 3.909131 6.955335 13 O 5.200873 4.779312 4.267310 1.233899 4.256397 14 O 8.822187 5.362584 3.142706 5.474976 7.332004 15 O 6.455935 3.445613 1.455523 3.156123 4.992377 16 P 8.050244 4.922212 2.629547 4.305566 6.578351 17 H 1.091341 3.870028 6.207408 5.875485 2.128262 18 H 1.097226 4.311403 6.255308 5.221391 2.151311 19 H 1.097153 4.353149 6.272927 5.150384 2.154555 20 H 4.513925 1.088767 2.696008 4.676371 3.266162 21 H 6.182286 2.567322 1.093325 4.104185 4.716226 22 H 6.286676 3.251198 1.095746 2.981505 4.809424 23 H 5.967760 4.132895 2.663675 1.101102 4.650814 24 H 3.753832 4.510477 4.925211 2.312305 3.182351 25 H 9.078642 6.121259 4.329622 5.791228 7.704947 26 H 9.284619 6.407852 3.936319 4.771719 7.828038 6 7 8 9 10 6 C 0.000000 7 C 1.421415 0.000000 8 C 2.425082 1.409355 0.000000 9 N 2.415471 2.807993 2.396207 0.000000 10 O 3.681048 2.421352 1.340252 3.579936 0.000000 11 O 4.857382 5.312759 6.543253 6.917167 7.343420 12 O 4.381538 4.630531 6.020009 6.785056 6.726248 13 O 3.666407 2.377098 2.835294 5.031966 2.611046 14 O 4.597402 5.525391 6.857869 6.692476 7.910513 15 O 2.412513 3.087903 4.380735 4.620428 5.382542 16 P 3.916529 4.558824 5.909771 6.164372 6.834515 17 H 4.752604 4.573884 3.417966 2.522921 3.835637 18 H 4.777918 4.174784 2.853887 3.147700 2.800532 19 H 4.782127 4.131847 2.789193 3.206456 2.669793 20 H 2.148921 3.400708 3.813781 2.068158 5.148779 21 H 2.142719 3.457525 4.565292 3.915219 5.812826 22 H 2.167277 2.877373 4.194295 4.437714 5.216735 23 H 2.761759 2.206763 3.460251 4.907452 3.965289 24 H 3.826614 2.421310 1.891152 4.283990 0.995545 25 H 5.349681 5.966757 7.153189 7.254732 8.029726 26 H 5.201131 5.510948 6.908865 7.608455 7.612886 11 12 13 14 15 11 O 0.000000 12 O 2.531286 0.000000 13 O 5.842656 4.740294 0.000000 14 O 2.620687 2.616504 6.587523 0.000000 15 O 2.479001 2.485533 4.300256 2.639778 0.000000 16 P 1.608673 1.616803 5.344244 1.479909 1.603428 17 H 9.108691 9.036231 6.195354 9.172364 6.936744 18 H 9.285979 8.791130 5.273994 9.374731 7.043915 19 H 8.718598 8.653974 5.180876 9.229296 6.736129 20 H 5.893291 5.881706 5.758876 5.115434 3.671412 21 H 4.190092 3.835828 5.335816 2.931775 2.079477 22 H 4.227455 2.870802 4.144572 3.231270 2.087034 23 H 4.173626 2.828838 2.013118 4.606412 2.564720 24 H 6.985467 6.198838 1.727831 7.674201 5.183344 25 H 0.972501 3.340999 6.709819 2.660746 3.025442 26 H 3.031365 0.973061 5.555297 2.679979 3.326317 16 17 18 19 20 16 P 0.000000 17 H 8.527431 0.000000 18 H 8.604899 1.790111 0.000000 19 H 8.328370 1.791124 1.753029 0.000000 20 H 4.964819 4.481394 5.157203 5.224553 0.000000 21 H 2.925212 6.436398 6.707717 6.767963 2.301168 22 H 2.792432 6.798732 6.598274 6.824543 3.497995 23 H 3.413548 6.773799 6.228892 6.162084 4.862030 24 H 6.508518 4.817133 3.748713 3.626848 5.591861 25 H 2.146439 9.467250 9.805824 9.186844 6.063929 26 H 2.160526 9.905937 9.640422 9.577502 6.576087 21 22 23 24 25 21 H 0.000000 22 H 1.772257 0.000000 23 H 3.749425 2.428898 0.000000 24 H 5.868990 5.021707 3.391266 0.000000 25 H 4.436172 4.802900 5.039727 7.751320 0.000000 26 H 4.401592 3.453223 3.675943 7.063828 3.707095 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.816902 -0.821917 0.465018 2 6 0 -1.378704 -1.924607 -0.289459 3 6 0 0.829654 -0.863890 -0.763453 4 6 0 -0.614888 1.769160 -0.332199 5 6 0 -3.347441 -0.804120 0.156371 6 6 0 -0.630945 -0.766154 -0.414532 7 6 0 -1.297506 0.475659 -0.230089 8 6 0 -2.676635 0.447151 0.058827 9 7 0 -2.700175 -1.947690 -0.018600 10 8 0 -3.413245 1.550073 0.251811 11 8 0 3.668367 0.185822 1.635791 12 8 0 3.249966 1.257355 -0.619019 13 8 0 -1.195226 2.850404 -0.203260 14 8 0 3.937804 -1.265536 -0.529611 15 8 0 1.620863 -0.352717 0.346159 16 15 0 3.200267 -0.170161 0.138464 17 1 0 -5.146951 -1.854681 0.589482 18 1 0 -5.389582 -0.343933 -0.339639 19 1 0 -5.035480 -0.248669 1.374609 20 1 0 -0.909526 -2.896879 -0.430783 21 1 0 1.106086 -1.907694 -0.934964 22 1 0 1.073611 -0.294011 -1.666992 23 1 0 0.468458 1.764755 -0.529090 24 1 0 -2.808011 2.332119 0.136893 25 1 0 4.121799 -0.576863 2.033872 26 1 0 4.068786 1.341182 -1.138013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9989598 0.2437873 0.2097117 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.6437032945 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39579696 A.U. after 12 cycles Convg = 0.7432D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003187010 RMS 0.000793132 Step number 22 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.04D-01 RLast= 7.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00181 0.00477 0.01132 0.01442 Eigenvalues --- 0.01645 0.01894 0.02001 0.02164 0.02292 Eigenvalues --- 0.02372 0.02964 0.03174 0.04706 0.04844 Eigenvalues --- 0.05453 0.07136 0.07373 0.07568 0.07678 Eigenvalues --- 0.09010 0.11872 0.14112 0.14159 0.14225 Eigenvalues --- 0.15307 0.15984 0.15987 0.16003 0.16054 Eigenvalues --- 0.16121 0.16393 0.17347 0.20078 0.21445 Eigenvalues --- 0.21935 0.22070 0.23343 0.23746 0.24271 Eigenvalues --- 0.24952 0.25013 0.25986 0.27749 0.31643 Eigenvalues --- 0.33814 0.34255 0.34547 0.34684 0.34722 Eigenvalues --- 0.34759 0.36009 0.38719 0.40920 0.42748 Eigenvalues --- 0.43828 0.45046 0.48406 0.48996 0.51875 Eigenvalues --- 0.52477 0.53916 0.62005 0.76953 0.77063 Eigenvalues --- 0.79056 0.82556 0.90326 0.93624 0.99579 Eigenvalues --- 1.00781 1.019781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.87619 0.61592 -0.49211 Cosine: 0.889 > 0.840 Length: 0.816 GDIIS step was calculated using 3 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.12227808 RMS(Int)= 0.00712240 Iteration 2 RMS(Cart)= 0.01044552 RMS(Int)= 0.00004440 Iteration 3 RMS(Cart)= 0.00007202 RMS(Int)= 0.00002055 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83767 0.00100 -0.00146 0.00197 0.00051 2.83818 R2 2.06234 0.00013 -0.00041 0.00141 0.00100 2.06333 R3 2.07346 -0.00014 -0.00053 -0.00262 -0.00315 2.07031 R4 2.07332 -0.00082 0.00215 -0.00014 0.00201 2.07533 R5 2.61630 0.00032 -0.00103 -0.00159 -0.00262 2.61368 R6 2.54951 -0.00077 0.00193 0.00064 0.00257 2.55207 R7 2.05747 -0.00033 0.00032 -0.00060 -0.00028 2.05719 R8 2.84380 -0.00083 0.00062 -0.00251 -0.00190 2.84191 R9 2.75054 -0.00069 0.00021 -0.00259 -0.00238 2.74816 R10 2.06608 -0.00012 0.00031 0.00017 0.00048 2.06656 R11 2.07066 0.00034 -0.00032 0.00097 0.00065 2.07131 R12 2.77059 -0.00037 0.00031 -0.00011 0.00020 2.77078 R13 2.33173 -0.00012 -0.00005 -0.00081 -0.00086 2.33087 R14 2.08078 -0.00017 0.00046 0.00120 0.00166 2.08244 R15 2.68924 0.00132 0.00006 0.00419 0.00426 2.69350 R16 2.50510 0.00038 -0.00132 -0.00094 -0.00226 2.50284 R17 2.68609 -0.00135 0.00153 -0.00105 0.00048 2.68657 R18 2.66330 -0.00017 -0.00205 -0.00038 -0.00243 2.66086 R19 2.53271 -0.00119 0.00077 0.00025 0.00102 2.53373 R20 1.88131 -0.00213 0.00131 -0.00116 0.00014 1.88145 R21 3.03995 0.00070 -0.00109 -0.00107 -0.00216 3.03779 R22 1.83776 -0.00090 0.00062 -0.00027 0.00035 1.83811 R23 3.05531 0.00025 -0.00087 -0.00390 -0.00477 3.05055 R24 1.83882 -0.00119 0.00080 -0.00080 0.00000 1.83882 R25 2.79662 -0.00067 0.00048 -0.00044 0.00005 2.79667 R26 3.03004 0.00099 -0.00221 -0.00257 -0.00478 3.02526 A1 1.90774 0.00076 -0.00090 0.00530 0.00433 1.91207 A2 1.93356 0.00031 0.00047 0.00150 0.00190 1.93546 A3 1.93817 -0.00033 -0.00163 -0.00306 -0.00472 1.93345 A4 1.91563 -0.00096 0.00904 -0.00141 0.00754 1.92317 A5 1.91733 -0.00036 -0.00142 -0.01034 -0.01179 1.90554 A6 1.85084 0.00054 -0.00523 0.00779 0.00252 1.85336 A7 2.16696 -0.00001 0.00021 -0.00178 -0.00160 2.16536 A8 2.09756 -0.00007 0.00050 0.00113 0.00161 2.09917 A9 2.01847 0.00009 -0.00072 0.00074 -0.00001 2.01846 A10 1.90501 -0.00036 0.00052 -0.00484 -0.00437 1.90065 A11 1.92173 0.00059 -0.00166 0.00837 0.00670 1.92843 A12 1.95358 -0.00071 0.00236 -0.00565 -0.00335 1.95023 A13 1.89382 0.00029 -0.00089 0.00688 0.00599 1.89981 A14 1.90175 0.00012 -0.00103 -0.00949 -0.01057 1.89118 A15 1.88692 0.00010 0.00062 0.00505 0.00568 1.89260 A16 2.14939 -0.00038 -0.00010 0.00067 0.00057 2.14996 A17 2.05670 -0.00025 0.00060 -0.00282 -0.00222 2.05448 A18 2.07709 0.00063 -0.00050 0.00216 0.00166 2.07875 A19 2.07806 0.00319 -0.00718 0.00708 -0.00013 2.07793 A20 2.08830 -0.00245 0.00610 -0.00653 -0.00047 2.08783 A21 2.11683 -0.00074 0.00109 -0.00056 0.00051 2.11733 A22 2.08382 0.00039 0.00126 0.00471 0.00596 2.08978 A23 2.05558 0.00001 0.00069 0.00177 0.00246 2.05804 A24 2.14358 -0.00040 -0.00196 -0.00639 -0.00835 2.13522 A25 2.14528 -0.00002 0.00116 -0.00291 -0.00176 2.14352 A26 2.08028 -0.00053 0.00017 0.00219 0.00234 2.08262 A27 2.05761 0.00055 -0.00131 0.00071 -0.00062 2.05699 A28 2.08645 -0.00025 0.00091 -0.00171 -0.00080 2.08565 A29 2.04275 0.00315 -0.00483 0.00598 0.00114 2.04389 A30 2.15399 -0.00290 0.00393 -0.00427 -0.00035 2.15364 A31 2.08288 0.00044 -0.00158 0.00156 -0.00001 2.08286 A32 1.87098 -0.00171 0.00047 -0.00418 -0.00371 1.86726 A33 1.92104 -0.00017 -0.00021 0.00402 0.00380 1.92485 A34 1.93030 -0.00028 0.00108 0.00289 0.00397 1.93427 A35 2.06767 -0.00209 0.00550 -0.00369 0.00181 2.06948 A36 1.80467 -0.00099 0.00441 -0.00420 0.00021 1.80489 A37 2.02523 -0.00014 -0.00100 -0.00045 -0.00143 2.02380 A38 1.76324 0.00094 -0.00323 0.00203 -0.00119 1.76204 A39 2.01163 0.00109 -0.00292 0.00658 0.00367 2.01530 A40 1.76348 -0.00041 -0.00005 -0.00390 -0.00394 1.75954 A41 2.05455 -0.00060 0.00305 -0.00123 0.00182 2.05637 D1 -3.05506 -0.00029 -0.07019 0.01667 -0.05350 -3.10856 D2 0.08557 -0.00020 -0.07153 0.00461 -0.06689 0.01868 D3 1.11507 0.00021 -0.08100 0.01400 -0.06702 1.04805 D4 -2.02748 0.00030 -0.08234 0.00194 -0.08041 -2.10790 D5 -0.93692 -0.00045 -0.07368 0.00529 -0.06839 -1.00531 D6 2.20371 -0.00036 -0.07501 -0.00677 -0.08178 2.12193 D7 -3.10685 -0.00030 0.00292 -0.00277 0.00013 -3.10672 D8 0.01321 -0.00028 0.00210 0.00159 0.00369 0.01690 D9 0.01287 0.00035 -0.00192 0.00218 0.00025 0.01312 D10 3.13293 0.00037 -0.00275 0.00655 0.00381 3.13674 D11 -0.01176 0.00031 -0.00329 -0.00088 -0.00414 -0.01590 D12 -3.13237 -0.00032 0.00136 -0.00564 -0.00428 -3.13665 D13 -2.02023 -0.00037 -0.00555 0.00637 0.00084 -2.01939 D14 1.14404 -0.00040 -0.00471 0.00166 -0.00304 1.14100 D15 0.05689 0.00012 -0.00732 0.01684 0.00951 0.06640 D16 -3.06203 0.00009 -0.00649 0.01212 0.00564 -3.05639 D17 2.15624 0.00017 -0.00611 0.02518 0.01906 2.17530 D18 -0.96268 0.00015 -0.00528 0.02047 0.01518 -0.94750 D19 -3.00160 0.00050 -0.01826 -0.10784 -0.12614 -3.12773 D20 1.18719 -0.00017 -0.01602 -0.11921 -0.13525 1.05195 D21 -0.86348 -0.00052 -0.01569 -0.12382 -0.13947 -1.00294 D22 3.11165 0.00025 -0.00340 0.00447 0.00106 3.11271 D23 -0.02612 0.00019 -0.00083 0.00940 0.00858 -0.01754 D24 -0.03489 0.00020 -0.00375 0.00700 0.00324 -0.03165 D25 3.11053 0.00014 -0.00118 0.01192 0.01075 3.12128 D26 3.14132 0.00004 0.00037 -0.00753 -0.00712 3.13420 D27 -0.00042 -0.00003 0.00252 -0.00747 -0.00494 -0.00536 D28 0.00070 -0.00005 0.00176 0.00474 0.00651 0.00721 D29 -3.14103 -0.00013 0.00391 0.00479 0.00869 -3.13234 D30 -3.13622 -0.00022 0.00256 0.01000 0.01262 -3.12359 D31 0.00439 -0.00013 0.00126 -0.00232 -0.00108 0.00331 D32 3.13802 0.00003 0.00356 0.00572 0.00927 -3.13589 D33 -0.00735 0.00009 0.00101 0.00085 0.00187 -0.00549 D34 -0.02590 0.00006 0.00275 0.01040 0.01313 -0.01277 D35 3.11191 0.00012 0.00020 0.00554 0.00572 3.11764 D36 3.13888 0.00013 -0.00530 -0.00854 -0.01384 3.12504 D37 -0.00256 0.00020 -0.00754 -0.00861 -0.01616 -0.01872 D38 0.00093 0.00007 -0.00284 -0.00386 -0.00669 -0.00577 D39 -3.14052 0.00015 -0.00508 -0.00392 -0.00901 3.13365 D40 -3.12629 -0.00009 0.00581 0.00574 0.01155 -3.11474 D41 0.01516 -0.00017 0.00803 0.00580 0.01382 0.02898 D42 -2.61594 -0.00056 0.01925 -0.08441 -0.06518 -2.68112 D43 -0.39592 -0.00003 0.01831 -0.07950 -0.06121 -0.45712 D44 1.84690 -0.00015 0.01904 -0.07978 -0.06071 1.78619 D45 1.73738 -0.00055 0.00018 -0.04930 -0.04912 1.68826 D46 -0.49117 -0.00032 -0.00006 -0.04983 -0.04989 -0.54106 D47 -2.72564 0.00007 -0.00209 -0.04940 -0.05149 -2.77713 D48 -3.00075 -0.00094 -0.00796 -0.09902 -0.10696 -3.10771 D49 1.42933 -0.00004 -0.01174 -0.09412 -0.10587 1.32346 D50 -0.77698 -0.00075 -0.00986 -0.09875 -0.10862 -0.88560 Item Value Threshold Converged? Maximum Force 0.003187 0.002500 NO RMS Force 0.000793 0.001667 YES Maximum Displacement 0.518225 0.010000 NO RMS Displacement 0.125948 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.689056 0.000000 3 C 5.776917 2.497588 0.000000 4 C 5.003442 3.771666 3.021009 0.000000 5 C 1.501901 2.308858 4.275329 3.787112 0.000000 6 C 4.276129 1.383098 1.503873 2.535796 2.774270 7 C 3.815125 2.403187 2.563231 1.466234 2.447601 8 C 2.523227 2.727263 3.826852 2.480890 1.425339 9 N 2.444663 1.350500 3.768682 4.274159 1.324445 10 O 2.768276 4.064513 4.979119 2.868652 2.360266 11 O 8.584011 5.796010 3.862800 4.915252 7.206404 12 O 8.496286 5.602247 3.148035 4.114410 7.034417 13 O 5.206963 4.780062 4.253906 1.233442 4.260828 14 O 8.757369 5.279354 3.186149 5.591776 7.280936 15 O 6.441395 3.442260 1.454264 3.138806 4.980952 16 P 8.037824 4.885974 2.627681 4.379434 6.569578 17 H 1.091869 3.874066 6.211107 5.882405 2.132035 18 H 1.095558 4.334279 6.260972 5.194726 2.151646 19 H 1.098220 4.329170 6.259508 5.179274 2.152225 20 H 4.513862 1.088619 2.702718 4.675483 3.265932 21 H 6.192365 2.579805 1.093578 4.093299 4.724821 22 H 6.283022 3.256898 1.096089 2.946738 4.803765 23 H 5.969232 4.128591 2.644886 1.101979 4.650923 24 H 3.757191 4.508980 4.913002 2.311027 3.183592 25 H 8.932149 6.066065 4.335746 5.678806 7.582300 26 H 9.399209 6.389996 3.897411 5.025700 7.925585 6 7 8 9 10 6 C 0.000000 7 C 1.421669 0.000000 8 C 2.423746 1.408068 0.000000 9 N 2.414413 2.808629 2.397505 0.000000 10 O 3.680346 2.420457 1.340792 3.581789 0.000000 11 O 4.843237 5.269999 6.493801 6.905457 7.275182 12 O 4.400937 4.751983 6.151236 6.799758 6.909924 13 O 3.665693 2.377161 2.837751 5.034464 2.615093 14 O 4.591561 5.565437 6.863293 6.602881 7.939757 15 O 2.406924 3.072617 4.363296 4.615310 5.360318 16 P 3.915272 4.589696 5.927449 6.133397 6.866610 17 H 4.755160 4.578683 3.424178 2.525062 3.842779 18 H 4.781875 4.159546 2.829863 3.172963 2.751702 19 H 4.772209 4.143593 2.812730 3.178202 2.722500 20 H 2.148527 3.401644 3.814912 2.069229 5.150474 21 H 2.146847 3.457124 4.568527 3.928934 5.814619 22 H 2.164288 2.860500 4.180663 4.440542 5.200490 23 H 2.758075 2.206126 3.460284 4.905468 3.967598 24 H 3.822827 2.417202 1.889170 4.283407 0.995621 25 H 5.290967 5.857366 7.014803 7.168790 7.860451 26 H 5.243308 5.666396 7.071666 7.629792 7.838765 11 12 13 14 15 11 O 0.000000 12 O 2.528621 0.000000 13 O 5.767994 4.992744 0.000000 14 O 2.618552 2.617384 6.716959 0.000000 15 O 2.474952 2.477607 4.279068 2.639050 0.000000 16 P 1.607530 1.614280 5.425775 1.479934 1.600899 17 H 9.101537 9.106528 6.204962 9.083616 6.939727 18 H 9.228231 8.887501 5.236526 9.361287 7.024203 19 H 8.649568 8.783950 5.227875 9.128435 6.704875 20 H 5.908241 5.794030 5.759034 4.987399 3.673953 21 H 4.210453 3.659644 5.324906 2.888227 2.082912 22 H 4.216260 2.780909 4.109665 3.419618 2.078531 23 H 4.127839 3.044708 2.014439 4.768990 2.552247 24 H 6.909068 6.414150 1.730261 7.739175 5.157933 25 H 0.972685 3.353150 6.567632 2.673057 2.995649 26 H 3.008159 0.973062 5.869069 2.696582 3.329045 16 17 18 19 20 16 P 0.000000 17 H 8.512736 0.000000 18 H 8.605151 1.793909 0.000000 19 H 8.301351 1.784979 1.754213 0.000000 20 H 4.904256 4.484233 5.190225 5.190564 0.000000 21 H 2.868172 6.451969 6.734924 6.757794 2.319455 22 H 2.839975 6.795680 6.601981 6.818104 3.513423 23 H 3.512231 6.779224 6.206001 6.185215 4.856700 24 H 6.557581 4.823706 3.699205 3.680870 5.590186 25 H 2.148135 9.359311 9.657877 8.981886 6.047491 26 H 2.160942 9.983704 9.772979 9.722667 6.481833 21 22 23 24 25 21 H 0.000000 22 H 1.776382 0.000000 23 H 3.728532 2.380139 0.000000 24 H 5.863399 4.995889 3.391712 0.000000 25 H 4.487259 4.834095 4.966506 7.580905 0.000000 26 H 4.235457 3.442296 3.941777 7.330281 3.714842 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.794231 -0.891106 0.488055 2 6 0 -1.340788 -1.907039 -0.318635 3 6 0 0.836095 -0.781424 -0.800421 4 6 0 -0.662070 1.802926 -0.349718 5 6 0 -3.331201 -0.836240 0.153038 6 6 0 -0.623323 -0.730931 -0.441003 7 6 0 -1.314970 0.494709 -0.239570 8 6 0 -2.688288 0.432823 0.065098 9 7 0 -2.660723 -1.962291 -0.038331 10 8 0 -3.445071 1.517591 0.284829 11 8 0 3.619350 0.390315 1.608260 12 8 0 3.364824 1.093571 -0.807226 13 8 0 -1.261844 2.871032 -0.205504 14 8 0 3.914777 -1.408662 -0.271426 15 8 0 1.613309 -0.255859 0.310706 16 15 0 3.206015 -0.185076 0.165266 17 1 0 -5.116640 -1.932578 0.547779 18 1 0 -5.386922 -0.354163 -0.260716 19 1 0 -4.992888 -0.396294 1.448150 20 1 0 -0.850468 -2.867229 -0.469346 21 1 0 1.147426 -1.811860 -0.993264 22 1 0 1.056077 -0.180511 -1.690321 23 1 0 0.417577 1.819935 -0.569788 24 1 0 -2.857558 2.311910 0.161761 25 1 0 3.959504 -0.325652 2.171999 26 1 0 4.228616 1.082411 -1.255097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9904527 0.2430339 0.2092346 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.8314162416 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39587656 A.U. after 13 cycles Convg = 0.8011D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003343060 RMS 0.000831422 Step number 23 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.74D-01 RLast= 3.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00385 0.00477 0.01152 0.01443 Eigenvalues --- 0.01668 0.01894 0.02006 0.02165 0.02288 Eigenvalues --- 0.02374 0.02957 0.03150 0.04739 0.04843 Eigenvalues --- 0.05453 0.07314 0.07378 0.07487 0.07716 Eigenvalues --- 0.09013 0.11853 0.14094 0.14150 0.14246 Eigenvalues --- 0.15299 0.15984 0.15995 0.16002 0.16050 Eigenvalues --- 0.16176 0.16457 0.17370 0.20141 0.21514 Eigenvalues --- 0.21938 0.22006 0.23351 0.23723 0.24273 Eigenvalues --- 0.25000 0.25023 0.25499 0.27787 0.30631 Eigenvalues --- 0.33774 0.34246 0.34528 0.34688 0.34716 Eigenvalues --- 0.34807 0.35606 0.38125 0.40937 0.42695 Eigenvalues --- 0.43841 0.45008 0.46934 0.48813 0.51921 Eigenvalues --- 0.53002 0.53764 0.62117 0.76958 0.77062 Eigenvalues --- 0.78951 0.81676 0.89542 0.93777 0.99555 Eigenvalues --- 1.00345 1.013071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.68317 0.20658 0.11026 Cosine: 0.995 > 0.840 Length: 1.039 GDIIS step was calculated using 3 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.03959473 RMS(Int)= 0.00068978 Iteration 2 RMS(Cart)= 0.00097637 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83818 0.00081 0.00015 0.00129 0.00144 2.83962 R2 2.06333 -0.00025 -0.00010 -0.00015 -0.00025 2.06308 R3 2.07031 0.00051 0.00103 0.00015 0.00118 2.07149 R4 2.07533 -0.00101 -0.00114 -0.00107 -0.00220 2.07313 R5 2.61368 0.00086 0.00108 0.00126 0.00234 2.61602 R6 2.55207 -0.00130 -0.00123 -0.00198 -0.00321 2.54886 R7 2.05719 -0.00030 0.00007 -0.00045 -0.00039 2.05681 R8 2.84191 -0.00010 0.00059 -0.00006 0.00053 2.84243 R9 2.74816 0.00030 0.00082 0.00053 0.00135 2.74951 R10 2.06656 -0.00011 -0.00019 -0.00038 -0.00057 2.06599 R11 2.07131 0.00000 -0.00017 0.00017 0.00001 2.07132 R12 2.77078 -0.00063 -0.00007 -0.00055 -0.00062 2.77016 R13 2.33087 0.00010 0.00029 0.00023 0.00052 2.33139 R14 2.08244 -0.00064 -0.00063 -0.00090 -0.00153 2.08091 R15 2.69350 -0.00013 -0.00153 -0.00060 -0.00213 2.69137 R16 2.50284 0.00120 0.00101 0.00150 0.00251 2.50535 R17 2.68657 -0.00096 -0.00046 -0.00159 -0.00205 2.68452 R18 2.66086 0.00039 0.00114 0.00252 0.00367 2.66453 R19 2.53373 -0.00143 -0.00041 -0.00149 -0.00191 2.53182 R20 1.88145 -0.00216 -0.00021 -0.00200 -0.00221 1.87925 R21 3.03779 0.00166 0.00088 0.00151 0.00238 3.04018 R22 1.83811 -0.00107 -0.00018 -0.00097 -0.00115 1.83696 R23 3.05055 0.00145 0.00162 0.00139 0.00301 3.05356 R24 1.83882 -0.00129 -0.00009 -0.00119 -0.00128 1.83754 R25 2.79667 -0.00091 -0.00011 -0.00071 -0.00082 2.79585 R26 3.02526 0.00334 0.00210 0.00257 0.00467 3.02993 A1 1.91207 -0.00002 -0.00119 -0.00042 -0.00160 1.91047 A2 1.93546 0.00061 -0.00113 0.00194 0.00081 1.93627 A3 1.93345 -0.00007 0.00208 0.00069 0.00277 1.93622 A4 1.92317 -0.00107 -0.00429 -0.00566 -0.00993 1.91324 A5 1.90554 0.00032 0.00374 -0.00038 0.00336 1.90890 A6 1.85336 0.00022 0.00083 0.00384 0.00466 1.85802 A7 2.16536 0.00014 0.00046 0.00005 0.00049 2.16585 A8 2.09917 -0.00020 -0.00059 -0.00063 -0.00124 2.09794 A9 2.01846 0.00007 0.00014 0.00080 0.00091 2.01937 A10 1.90065 0.00036 0.00157 0.00105 0.00263 1.90328 A11 1.92843 -0.00013 -0.00220 -0.00058 -0.00277 1.92566 A12 1.95023 -0.00031 0.00089 -0.00146 -0.00056 1.94967 A13 1.89981 -0.00004 -0.00190 0.00009 -0.00182 1.89800 A14 1.89118 0.00017 0.00363 0.00173 0.00538 1.89656 A15 1.89260 -0.00004 -0.00201 -0.00077 -0.00278 1.88981 A16 2.14996 -0.00060 -0.00009 0.00050 0.00041 2.15036 A17 2.05448 0.00007 0.00062 -0.00097 -0.00036 2.05412 A18 2.07875 0.00053 -0.00053 0.00047 -0.00006 2.07869 A19 2.07793 0.00278 0.00139 0.00736 0.00875 2.08668 A20 2.08783 -0.00201 -0.00101 -0.00610 -0.00712 2.08071 A21 2.11733 -0.00077 -0.00035 -0.00118 -0.00154 2.11579 A22 2.08978 -0.00029 -0.00203 -0.00071 -0.00274 2.08704 A23 2.05804 -0.00056 -0.00097 -0.00109 -0.00207 2.05596 A24 2.13522 0.00085 0.00298 0.00180 0.00479 2.14001 A25 2.14352 0.00066 0.00027 -0.00107 -0.00081 2.14271 A26 2.08262 -0.00139 -0.00076 -0.00044 -0.00120 2.08142 A27 2.05699 0.00074 0.00050 0.00157 0.00206 2.05905 A28 2.08565 -0.00012 0.00007 -0.00088 -0.00081 2.08484 A29 2.04389 0.00274 0.00052 0.00495 0.00547 2.04936 A30 2.15364 -0.00262 -0.00059 -0.00407 -0.00466 2.14898 A31 2.08286 0.00058 0.00031 0.00167 0.00199 2.08485 A32 1.86726 -0.00077 0.00115 -0.00062 0.00053 1.86780 A33 1.92485 -0.00021 -0.00084 -0.00121 -0.00205 1.92280 A34 1.93427 -0.00015 -0.00123 -0.00021 -0.00144 1.93283 A35 2.06948 -0.00147 -0.00129 -0.00485 -0.00613 2.06335 A36 1.80489 -0.00136 -0.00100 -0.00401 -0.00501 1.79988 A37 2.02380 -0.00018 0.00093 -0.00171 -0.00078 2.02302 A38 1.76204 0.00123 0.00081 0.00387 0.00468 1.76672 A39 2.01530 0.00107 -0.00078 0.00394 0.00316 2.01846 A40 1.75954 0.00010 0.00153 0.00031 0.00185 1.76139 A41 2.05637 -0.00090 -0.00128 -0.00244 -0.00372 2.05264 D1 -3.10856 -0.00068 0.04715 -0.04308 0.00406 -3.10450 D2 0.01868 -0.00033 0.05194 -0.03591 0.01602 0.03470 D3 1.04805 0.00027 0.05400 -0.03698 0.01703 1.06508 D4 -2.10790 0.00063 0.05879 -0.02981 0.02899 -2.07891 D5 -1.00531 -0.00034 0.05236 -0.04339 0.00897 -0.99634 D6 2.12193 0.00002 0.05716 -0.03623 0.02092 2.14286 D7 -3.10672 -0.00036 -0.00044 -0.00846 -0.00890 -3.11561 D8 0.01690 -0.00033 -0.00173 -0.00851 -0.01024 0.00666 D9 0.01312 0.00027 0.00058 0.00420 0.00478 0.01790 D10 3.13674 0.00030 -0.00072 0.00415 0.00343 3.14017 D11 -0.01590 0.00037 0.00185 0.00767 0.00953 -0.00637 D12 -3.13665 -0.00024 0.00088 -0.00444 -0.00356 -3.14021 D13 -2.01939 -0.00000 -0.00171 0.00342 0.00171 -2.01769 D14 1.14100 -0.00001 -0.00031 0.00351 0.00320 1.14419 D15 0.06640 0.00010 -0.00440 0.00384 -0.00056 0.06584 D16 -3.05639 0.00008 -0.00300 0.00392 0.00092 -3.05547 D17 2.17530 -0.00026 -0.00785 0.00149 -0.00636 2.16894 D18 -0.94750 -0.00027 -0.00645 0.00157 -0.00487 -0.95237 D19 -3.12773 0.00028 0.04354 -0.00067 0.04287 -3.08487 D20 1.05195 0.00024 0.04641 -0.00066 0.04575 1.09770 D21 -1.00294 0.00022 0.04784 -0.00076 0.04707 -0.95587 D22 3.11271 0.00032 0.00061 0.00477 0.00538 3.11809 D23 -0.01754 0.00019 -0.00215 -0.00097 -0.00312 -0.02066 D24 -0.03165 0.00018 0.00002 0.00253 0.00255 -0.02910 D25 3.12128 0.00005 -0.00274 -0.00321 -0.00595 3.11534 D26 3.13420 0.00023 0.00272 0.00168 0.00443 3.13863 D27 -0.00536 0.00009 0.00202 0.00259 0.00464 -0.00072 D28 0.00721 -0.00013 -0.00216 -0.00557 -0.00773 -0.00052 D29 -3.13234 -0.00027 -0.00286 -0.00467 -0.00752 -3.13987 D30 -3.12359 -0.00052 -0.00475 -0.00779 -0.01248 -3.13607 D31 0.00331 -0.00013 0.00015 -0.00038 -0.00023 0.00308 D32 -3.13589 -0.00006 -0.00307 -0.00354 -0.00661 3.14068 D33 -0.00549 0.00006 -0.00035 0.00212 0.00176 -0.00372 D34 -0.01277 -0.00005 -0.00447 -0.00362 -0.00808 -0.02085 D35 3.11764 0.00007 -0.00175 0.00204 0.00029 3.11793 D36 3.12504 0.00029 0.00481 0.00991 0.01473 3.13977 D37 -0.01872 0.00044 0.00555 0.00896 0.01453 -0.00420 D38 -0.00577 0.00016 0.00218 0.00447 0.00666 0.00089 D39 3.13365 0.00031 0.00293 0.00351 0.00645 3.14010 D40 -3.11474 -0.00020 -0.00490 -0.00879 -0.01369 -3.12843 D41 0.02898 -0.00035 -0.00563 -0.00785 -0.01348 0.01550 D42 -2.68112 -0.00005 0.01243 0.00472 0.01714 -2.66398 D43 -0.45712 0.00013 0.01125 0.00551 0.01676 -0.44037 D44 1.78619 -0.00017 0.01083 0.00429 0.01512 1.80131 D45 1.68826 -0.00059 0.01551 -0.00573 0.00978 1.69803 D46 -0.54106 -0.00000 0.01561 -0.00300 0.01261 -0.52845 D47 -2.77713 0.00040 0.01655 -0.00257 0.01398 -2.76315 D48 -3.10771 -0.00036 0.03674 -0.00965 0.02709 -3.08062 D49 1.32346 0.00072 0.03718 -0.00651 0.03068 1.35414 D50 -0.88560 -0.00018 0.03777 -0.01032 0.02746 -0.85814 Item Value Threshold Converged? Maximum Force 0.003343 0.002500 NO RMS Force 0.000831 0.001667 YES Maximum Displacement 0.158494 0.010000 NO RMS Displacement 0.039735 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.686702 0.000000 3 C 5.779888 2.496902 0.000000 4 C 5.010299 3.770296 3.024999 0.000000 5 C 1.502662 2.309868 4.277869 3.786294 0.000000 6 C 4.279348 1.384336 1.504152 2.533999 2.776712 7 C 3.820769 2.401810 2.565903 1.465905 2.447721 8 C 2.529388 2.727676 3.831205 2.481395 1.424212 9 N 2.441405 1.348799 3.767109 4.271646 1.325773 10 O 2.784945 4.064409 4.979716 2.862934 2.362373 11 O 8.613336 5.808387 3.867317 4.941149 7.228376 12 O 8.472795 5.609758 3.167555 4.050252 7.011644 13 O 5.215863 4.778983 4.258204 1.233717 4.259752 14 O 8.778098 5.300923 3.166562 5.559212 7.296647 15 O 6.449427 3.443864 1.454976 3.146547 4.985561 16 P 8.047723 4.898319 2.625654 4.359856 6.575526 17 H 1.091736 3.864723 6.205439 5.883841 2.131441 18 H 1.096184 4.324873 6.264442 5.216260 2.153372 19 H 1.097053 4.337863 6.271823 5.186835 2.153993 20 H 4.509540 1.088415 2.699551 4.673712 3.266996 21 H 6.187790 2.574603 1.093276 4.096018 4.722571 22 H 6.288168 3.254287 1.096094 2.958685 4.808249 23 H 5.974401 4.126958 2.649020 1.101169 4.649679 24 H 3.772249 4.505261 4.910251 2.302737 3.183622 25 H 8.993129 6.093558 4.337542 5.722667 7.632066 26 H 9.369558 6.394821 3.905611 4.947353 7.897155 6 7 8 9 10 6 C 0.000000 7 C 1.420585 0.000000 8 C 2.425979 1.410009 0.000000 9 N 2.414325 2.806400 2.396619 0.000000 10 O 3.679180 2.418254 1.339783 3.583415 0.000000 11 O 4.857475 5.296402 6.524812 6.917533 7.309244 12 O 4.393248 4.714889 6.113340 6.794095 6.850332 13 O 3.664496 2.377360 2.837673 5.032442 2.608084 14 O 4.590863 5.555200 6.865563 6.625193 7.932704 15 O 2.409986 3.081351 4.373428 4.614324 5.368721 16 P 3.916686 4.584690 5.928425 6.142112 6.859883 17 H 4.751544 4.578570 3.426758 2.517047 3.857558 18 H 4.785153 4.172866 2.845781 3.162156 2.787238 19 H 4.783602 4.153729 2.819727 3.183270 2.736260 20 H 2.148720 3.399846 3.815132 2.068149 5.150299 21 H 2.144873 3.456569 4.568576 3.922362 5.811884 22 H 2.164140 2.865794 4.187107 4.439610 5.202315 23 H 2.755462 2.204944 3.460282 4.902300 3.961185 24 H 3.817646 2.412428 1.887802 4.281695 0.994454 25 H 5.318601 5.904734 7.073947 7.202755 7.927867 26 H 5.228171 5.618688 7.023989 7.621853 7.766165 11 12 13 14 15 11 O 0.000000 12 O 2.525852 0.000000 13 O 5.797112 4.913532 0.000000 14 O 2.618641 2.620999 6.681308 0.000000 15 O 2.482606 2.482630 4.286876 2.637867 0.000000 16 P 1.608792 1.615873 5.403285 1.479501 1.603369 17 H 9.115712 9.084822 6.209896 9.102757 6.936277 18 H 9.266660 8.866497 5.266228 9.368969 7.037968 19 H 8.695617 8.759537 5.233188 9.168780 6.724533 20 H 5.909902 5.819909 5.757653 5.018008 3.670046 21 H 4.209315 3.713619 5.327928 2.891565 2.081992 22 H 4.221368 2.800071 4.122437 3.355493 2.083060 23 H 4.145538 2.976083 2.013961 4.721425 2.556584 24 H 6.938789 6.339908 1.721733 7.716515 5.162010 25 H 0.972078 3.346591 6.619260 2.667778 3.008591 26 H 3.008603 0.972383 5.772325 2.697137 3.330443 16 17 18 19 20 16 P 0.000000 17 H 8.516530 0.000000 18 H 8.614420 1.788075 0.000000 19 H 8.324115 1.786046 1.756844 0.000000 20 H 4.920236 4.472024 5.176021 5.198204 0.000000 21 H 2.883012 6.437966 6.726822 6.764331 2.311667 22 H 2.820536 6.793056 6.608093 6.830685 3.508033 23 H 3.482865 6.778110 6.224515 6.192149 4.854667 24 H 6.540200 4.836144 3.736953 3.692477 5.586036 25 H 2.147446 9.403012 9.723383 9.068478 6.056908 26 H 2.160922 9.958660 9.740308 9.693853 6.509146 21 22 23 24 25 21 H 0.000000 22 H 1.774359 0.000000 23 H 3.733376 2.395949 0.000000 24 H 5.858016 4.996639 3.382452 0.000000 25 H 4.474816 4.826326 4.993503 7.641788 0.000000 26 H 4.285078 3.436021 3.859241 7.240684 3.707244 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.805081 -0.880521 0.480628 2 6 0 -1.354575 -1.909453 -0.311254 3 6 0 0.834064 -0.804878 -0.784846 4 6 0 -0.648450 1.794023 -0.339331 5 6 0 -3.338519 -0.823610 0.158213 6 6 0 -0.626707 -0.738171 -0.432471 7 6 0 -1.312080 0.490866 -0.238062 8 6 0 -2.689068 0.440174 0.061033 9 7 0 -2.672509 -1.954735 -0.027956 10 8 0 -3.434709 1.534368 0.265429 11 8 0 3.647173 0.329249 1.614386 12 8 0 3.328293 1.147370 -0.753931 13 8 0 -1.240621 2.866777 -0.195841 14 8 0 3.919137 -1.374847 -0.355227 15 8 0 1.615179 -0.287133 0.328148 16 15 0 3.205747 -0.183213 0.154682 17 1 0 -5.121755 -1.922917 0.551447 18 1 0 -5.395320 -0.367907 -0.287790 19 1 0 -5.018260 -0.370272 1.428112 20 1 0 -0.868975 -2.873086 -0.453560 21 1 0 1.132715 -1.839715 -0.972393 22 1 0 1.062825 -0.213623 -1.678999 23 1 0 0.432546 1.802889 -0.548955 24 1 0 -2.836385 2.320150 0.149267 25 1 0 4.023099 -0.405458 2.128021 26 1 0 4.177752 1.164432 -1.226854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9928048 0.2430520 0.2091150 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.7567399326 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39605862 A.U. after 12 cycles Convg = 0.8874D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001557160 RMS 0.000363961 Step number 24 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 1.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00379 0.00477 0.01159 0.01437 Eigenvalues --- 0.01679 0.01895 0.02009 0.02148 0.02254 Eigenvalues --- 0.02386 0.02637 0.03130 0.04732 0.04835 Eigenvalues --- 0.05444 0.07104 0.07338 0.07511 0.07683 Eigenvalues --- 0.09014 0.11855 0.14033 0.14171 0.14325 Eigenvalues --- 0.15220 0.15940 0.15990 0.16004 0.16089 Eigenvalues --- 0.16271 0.16394 0.17216 0.19901 0.20216 Eigenvalues --- 0.21606 0.22097 0.22753 0.23406 0.24274 Eigenvalues --- 0.24560 0.25011 0.25334 0.27894 0.29476 Eigenvalues --- 0.33549 0.34259 0.34509 0.34673 0.34716 Eigenvalues --- 0.34749 0.34967 0.37504 0.40799 0.42640 Eigenvalues --- 0.43813 0.44854 0.46185 0.48749 0.51907 Eigenvalues --- 0.52976 0.53300 0.62199 0.76120 0.76959 Eigenvalues --- 0.77259 0.79429 0.88429 0.93649 0.99177 Eigenvalues --- 0.99765 1.010511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.01541 0.04363 -0.04080 -0.43833 -0.28804 DIIS coeff's: 0.70813 Cosine: 0.617 > 0.500 Length: 1.322 GDIIS step was calculated using 6 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03263884 RMS(Int)= 0.00139385 Iteration 2 RMS(Cart)= 0.00143744 RMS(Int)= 0.00001363 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00001353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001353 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83962 0.00030 0.00189 -0.00001 0.00189 2.84151 R2 2.06308 -0.00014 0.00066 -0.00020 0.00046 2.06354 R3 2.07149 0.00028 0.00040 0.00027 0.00067 2.07216 R4 2.07313 -0.00043 -0.00263 -0.00006 -0.00269 2.07044 R5 2.61602 0.00036 0.00110 0.00053 0.00163 2.61765 R6 2.54886 -0.00061 -0.00219 -0.00062 -0.00281 2.54605 R7 2.05681 -0.00010 -0.00040 0.00014 -0.00027 2.05654 R8 2.84243 -0.00030 -0.00087 0.00028 -0.00059 2.84184 R9 2.74951 -0.00024 -0.00036 0.00019 -0.00017 2.74934 R10 2.06599 0.00003 -0.00030 0.00021 -0.00010 2.06590 R11 2.07132 0.00009 0.00043 -0.00000 0.00043 2.07175 R12 2.77016 -0.00030 -0.00036 0.00001 -0.00035 2.76981 R13 2.33139 -0.00003 0.00002 0.00006 0.00008 2.33147 R14 2.08091 -0.00017 -0.00051 -0.00018 -0.00069 2.08022 R15 2.69137 -0.00024 0.00022 -0.00178 -0.00156 2.68981 R16 2.50535 0.00067 0.00148 0.00085 0.00232 2.50767 R17 2.68452 -0.00068 -0.00195 -0.00056 -0.00252 2.68200 R18 2.66453 -0.00004 0.00223 0.00022 0.00245 2.66698 R19 2.53182 -0.00073 -0.00089 -0.00024 -0.00113 2.53070 R20 1.87925 -0.00101 -0.00161 -0.00017 -0.00178 1.87746 R21 3.04018 0.00076 0.00102 0.00056 0.00158 3.04176 R22 1.83696 -0.00044 -0.00073 0.00001 -0.00073 1.83623 R23 3.05356 0.00054 0.00050 0.00033 0.00084 3.05439 R24 1.83754 -0.00058 -0.00098 -0.00005 -0.00103 1.83651 R25 2.79585 -0.00042 -0.00059 -0.00023 -0.00082 2.79503 R26 3.02993 0.00156 0.00235 0.00159 0.00394 3.03387 A1 1.91047 -0.00017 0.00140 -0.00228 -0.00082 1.90965 A2 1.93627 0.00026 -0.00073 0.00003 -0.00066 1.93562 A3 1.93622 0.00009 0.00187 0.00153 0.00343 1.93965 A4 1.91324 -0.00034 -0.01072 0.00036 -0.01030 1.90294 A5 1.90890 0.00018 0.00072 0.00040 0.00116 1.91006 A6 1.85802 -0.00002 0.00706 0.00003 0.00711 1.86513 A7 2.16585 -0.00004 -0.00039 -0.00013 -0.00050 2.16535 A8 2.09794 -0.00004 -0.00047 -0.00009 -0.00055 2.09738 A9 2.01937 0.00008 0.00088 0.00020 0.00108 2.02045 A10 1.90328 -0.00012 -0.00059 0.00054 -0.00006 1.90322 A11 1.92566 0.00019 0.00218 -0.00061 0.00158 1.92723 A12 1.94967 -0.00019 -0.00306 0.00064 -0.00243 1.94724 A13 1.89800 0.00013 0.00149 -0.00007 0.00142 1.89942 A14 1.89656 -0.00003 0.00042 -0.00081 -0.00040 1.89615 A15 1.88981 0.00003 -0.00034 0.00029 -0.00004 1.88977 A16 2.15036 -0.00027 0.00023 0.00018 0.00041 2.15077 A17 2.05412 -0.00004 -0.00097 -0.00018 -0.00115 2.05297 A18 2.07869 0.00031 0.00074 0.00000 0.00075 2.07944 A19 2.08668 0.00092 0.00884 -0.00062 0.00823 2.09490 A20 2.08071 -0.00061 -0.00752 0.00069 -0.00683 2.07388 A21 2.11579 -0.00031 -0.00133 -0.00007 -0.00140 2.11440 A22 2.08704 0.00006 -0.00080 0.00035 -0.00045 2.08658 A23 2.05596 -0.00014 -0.00070 -0.00048 -0.00118 2.05479 A24 2.14001 0.00008 0.00152 0.00010 0.00162 2.14163 A25 2.14271 0.00011 -0.00170 -0.00018 -0.00188 2.14083 A26 2.08142 -0.00046 0.00005 -0.00032 -0.00027 2.08115 A27 2.05905 0.00035 0.00165 0.00050 0.00216 2.06121 A28 2.08484 -0.00004 -0.00117 -0.00002 -0.00119 2.08365 A29 2.04936 0.00108 0.00617 -0.00028 0.00590 2.05526 A30 2.14898 -0.00104 -0.00500 0.00030 -0.00470 2.14428 A31 2.08485 0.00019 0.00194 0.00018 0.00213 2.08698 A32 1.86780 -0.00044 -0.00104 0.00056 -0.00048 1.86732 A33 1.92280 -0.00010 0.00092 0.00002 0.00093 1.92373 A34 1.93283 -0.00008 -0.00075 0.00093 0.00018 1.93301 A35 2.06335 -0.00116 -0.00603 -0.00113 -0.00716 2.05618 A36 1.79988 -0.00037 -0.00545 0.00022 -0.00523 1.79466 A37 2.02302 0.00002 0.00133 0.00030 0.00163 2.02465 A38 1.76672 0.00034 0.00372 -0.00053 0.00318 1.76991 A39 2.01846 0.00055 0.00364 0.00112 0.00475 2.02322 A40 1.76139 -0.00027 0.00007 -0.00055 -0.00049 1.76090 A41 2.05264 -0.00033 -0.00368 -0.00073 -0.00440 2.04824 D1 -3.10450 -0.00027 0.09725 -0.00504 0.09220 -3.01230 D2 0.03470 -0.00021 0.09890 -0.00389 0.09500 0.12970 D3 1.06508 0.00009 0.10997 -0.00400 0.10598 1.17107 D4 -2.07891 0.00016 0.11162 -0.00285 0.10879 -1.97012 D5 -0.99634 -0.00010 0.10037 -0.00505 0.09532 -0.90102 D6 2.14286 -0.00003 0.10202 -0.00390 0.09812 2.24097 D7 -3.11561 -0.00004 -0.00425 0.00293 -0.00132 -3.11694 D8 0.00666 -0.00004 -0.00348 0.00134 -0.00214 0.00453 D9 0.01790 0.00012 0.00349 0.00173 0.00522 0.02312 D10 3.14017 0.00012 0.00426 0.00015 0.00441 -3.13860 D11 -0.00637 0.00008 0.00451 -0.00169 0.00280 -0.00357 D12 -3.14021 -0.00008 -0.00293 -0.00054 -0.00347 3.13950 D13 -2.01769 -0.00019 0.00279 -0.00804 -0.00525 -2.02293 D14 1.14419 -0.00019 0.00201 -0.00637 -0.00436 1.13983 D15 0.06584 0.00001 0.00557 -0.00816 -0.00259 0.06325 D16 -3.05547 0.00001 0.00479 -0.00649 -0.00170 -3.05717 D17 2.16894 0.00005 0.00462 -0.00779 -0.00318 2.16575 D18 -0.95237 0.00005 0.00384 -0.00612 -0.00229 -0.95466 D19 -3.08487 0.00038 0.01258 -0.00011 0.01246 -3.07240 D20 1.09770 0.00014 0.00938 0.00035 0.00973 1.10743 D21 -0.95587 0.00005 0.00871 0.00050 0.00921 -0.94666 D22 3.11809 0.00009 0.00405 0.00457 0.00863 3.12672 D23 -0.02066 0.00008 0.00150 0.00593 0.00742 -0.01324 D24 -0.02910 0.00017 0.00472 0.00512 0.00984 -0.01926 D25 3.11534 0.00015 0.00217 0.00647 0.00863 3.12397 D26 3.13863 0.00008 -0.00008 0.00367 0.00354 -3.14101 D27 -0.00072 -0.00004 -0.00217 0.00154 -0.00065 -0.00137 D28 -0.00052 0.00002 -0.00181 0.00249 0.00068 0.00016 D29 -3.13987 -0.00010 -0.00389 0.00036 -0.00351 3.13981 D30 -3.13607 -0.00013 -0.00333 -0.00145 -0.00484 -3.14092 D31 0.00308 -0.00006 -0.00172 -0.00029 -0.00199 0.00109 D32 3.14068 -0.00002 -0.00274 0.00225 -0.00049 3.14019 D33 -0.00372 -0.00001 -0.00021 0.00091 0.00070 -0.00302 D34 -0.02085 -0.00002 -0.00198 0.00062 -0.00136 -0.02221 D35 3.11793 -0.00000 0.00055 -0.00072 -0.00016 3.11776 D36 3.13977 0.00003 0.00514 -0.00402 0.00111 3.14088 D37 -0.00420 0.00017 0.00730 -0.00176 0.00554 0.00134 D38 0.00089 0.00001 0.00269 -0.00272 -0.00004 0.00085 D39 3.14010 0.00015 0.00486 -0.00047 0.00440 -3.13869 D40 -3.12843 -0.00009 -0.00645 -0.00202 -0.00847 -3.13689 D41 0.01550 -0.00022 -0.00860 -0.00423 -0.01282 0.00268 D42 -2.66398 -0.00038 -0.03279 -0.00550 -0.03829 -2.70226 D43 -0.44037 0.00005 -0.03152 -0.00367 -0.03518 -0.47554 D44 1.80131 -0.00010 -0.03246 -0.00482 -0.03730 1.76401 D45 1.69803 -0.00016 -0.00405 -0.00326 -0.00732 1.69071 D46 -0.52845 -0.00026 -0.00390 -0.00457 -0.00847 -0.53692 D47 -2.76315 0.00003 -0.00153 -0.00392 -0.00544 -2.76859 D48 -3.08062 -0.00021 0.00275 -0.00383 -0.00110 -3.08172 D49 1.35414 0.00016 0.00749 -0.00379 0.00371 1.35785 D50 -0.85814 -0.00012 0.00506 -0.00434 0.00073 -0.85741 Item Value Threshold Converged? Maximum Force 0.001557 0.002500 YES RMS Force 0.000364 0.001667 YES Maximum Displacement 0.152759 0.010000 NO RMS Displacement 0.032639 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.684774 0.000000 3 C 5.781624 2.497034 0.000000 4 C 5.017412 3.768527 3.023106 0.000000 5 C 1.503660 2.311072 4.278992 3.785622 0.000000 6 C 4.281726 1.385200 1.503839 2.531370 2.778183 7 C 3.825737 2.400549 2.565601 1.465719 2.447268 8 C 2.535585 2.728583 3.832883 2.482146 1.423384 9 N 2.438439 1.347313 3.765638 4.268883 1.327001 10 O 2.802011 4.065165 4.977277 2.858029 2.365369 11 O 8.634127 5.822702 3.869446 4.937342 7.243507 12 O 8.464652 5.606083 3.165137 4.025860 7.000617 13 O 5.225805 4.777872 4.256480 1.233761 4.259470 14 O 8.777797 5.300037 3.154961 5.542352 7.294777 15 O 6.453527 3.446243 1.454886 3.140202 4.986970 16 P 8.052720 4.902191 2.621769 4.346933 6.577426 17 H 1.091978 3.859179 6.201154 5.883114 2.131902 18 H 1.096541 4.295674 6.263546 5.272590 2.154051 19 H 1.095628 4.362659 6.283008 5.163735 2.156240 20 H 4.505800 1.088273 2.699113 4.671411 3.268318 21 H 6.188501 2.575807 1.093225 4.094358 4.724856 22 H 6.288222 3.252246 1.096321 2.957657 4.807270 23 H 5.979605 4.123420 2.644763 1.100803 4.648082 24 H 3.787678 4.501586 4.902839 2.294543 3.184029 25 H 8.992683 6.088998 4.324887 5.704178 7.627123 26 H 9.360615 6.392622 3.903795 4.920758 7.886044 6 7 8 9 10 6 C 0.000000 7 C 1.419253 0.000000 8 C 2.427516 1.411304 0.000000 9 N 2.413461 2.803789 2.396005 0.000000 10 O 3.677676 2.415798 1.339187 3.585774 0.000000 11 O 4.865289 5.302564 6.536019 6.931852 7.315253 12 O 4.384521 4.699176 6.098544 6.785926 6.825571 13 O 3.662452 2.377490 2.838282 5.030687 2.602522 14 O 4.583518 5.545191 6.859984 6.623524 7.921519 15 O 2.409609 3.079449 4.373943 4.614349 5.364748 16 P 3.914824 4.579638 5.927048 6.144203 6.852221 17 H 4.748332 4.576760 3.427453 2.513945 3.868593 18 H 4.786987 4.207794 2.895331 3.122752 2.887904 19 H 4.793195 4.142465 2.795837 3.211811 2.690670 20 H 2.149044 3.398309 3.815902 2.067418 5.151051 21 H 2.145696 3.456610 4.570957 3.922174 5.810910 22 H 2.162316 2.864834 4.187317 4.436126 5.197117 23 H 2.750933 2.203735 3.460447 4.897864 3.956069 24 H 3.811376 2.406744 1.886272 4.280068 0.993511 25 H 5.308373 5.892771 7.065912 7.197277 7.916107 26 H 5.219950 5.601989 7.007971 7.614859 7.738632 11 12 13 14 15 11 O 0.000000 12 O 2.521605 0.000000 13 O 5.787028 4.883987 0.000000 14 O 2.620331 2.624921 6.662108 0.000000 15 O 2.488105 2.484071 4.277763 2.635795 0.000000 16 P 1.609628 1.616315 5.386653 1.479066 1.605454 17 H 9.101543 9.066851 6.212244 9.087224 6.917616 18 H 9.310371 8.877374 5.347421 9.361907 7.055485 19 H 8.738086 8.748257 5.194617 9.192742 6.743300 20 H 5.922865 5.820818 5.756052 5.019251 3.671678 21 H 4.212095 3.717985 5.326663 2.883045 2.082900 22 H 4.217227 2.792676 4.122929 3.335173 2.082859 23 H 4.140551 2.950718 2.014130 4.701575 2.550997 24 H 6.933088 6.307216 1.714235 7.696318 5.150239 25 H 0.971694 3.350524 6.595276 2.678057 2.996744 26 H 3.000587 0.971837 5.739341 2.704733 3.332511 16 17 18 19 20 16 P 0.000000 17 H 8.501184 0.000000 18 H 8.629504 1.782047 0.000000 19 H 8.344842 1.785814 1.760642 0.000000 20 H 4.925356 4.465106 5.130971 5.231614 0.000000 21 H 2.882800 6.434568 6.708869 6.785159 2.312477 22 H 2.810008 6.798332 6.607426 6.826877 3.506530 23 H 3.467967 6.774793 6.269607 6.175973 4.850280 24 H 6.523206 4.844569 3.838690 3.646948 5.581945 25 H 2.148568 9.362565 9.741414 9.098491 6.051930 26 H 2.161053 9.943793 9.745709 9.681380 6.512960 21 22 23 24 25 21 H 0.000000 22 H 1.774475 0.000000 23 H 3.728930 2.391024 0.000000 24 H 5.851834 4.988522 3.374093 0.000000 25 H 4.463754 4.812507 4.977028 7.619329 0.000000 26 H 4.291654 3.427361 3.831458 7.204774 3.715929 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.812237 -0.876361 0.473049 2 6 0 -1.361731 -1.910429 -0.303014 3 6 0 0.833221 -0.816553 -0.772907 4 6 0 -0.638453 1.787885 -0.336730 5 6 0 -3.342997 -0.814106 0.159278 6 6 0 -0.627810 -0.741939 -0.424548 7 6 0 -1.309136 0.488583 -0.235099 8 6 0 -2.688430 0.445994 0.060724 9 7 0 -2.678848 -1.948565 -0.021943 10 8 0 -3.424421 1.547957 0.254161 11 8 0 3.661629 0.332535 1.604554 12 8 0 3.314196 1.148787 -0.755851 13 8 0 -1.223415 2.864082 -0.189129 14 8 0 3.911063 -1.377357 -0.365265 15 8 0 1.613537 -0.293900 0.338235 16 15 0 3.204259 -0.184903 0.150604 17 1 0 -5.104664 -1.915597 0.637035 18 1 0 -5.406135 -0.463606 -0.351160 19 1 0 -5.051265 -0.285370 1.364113 20 1 0 -0.878608 -2.876259 -0.437556 21 1 0 1.129426 -1.852940 -0.955404 22 1 0 1.064148 -0.229957 -1.669846 23 1 0 0.441148 1.789619 -0.551731 24 1 0 -2.816322 2.326030 0.145159 25 1 0 4.014272 -0.406054 2.128309 26 1 0 4.160768 1.172363 -1.232535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9942287 0.2433368 0.2092162 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.0542850655 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39605422 A.U. after 12 cycles Convg = 0.2926D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000709617 RMS 0.000176237 Step number 25 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.31D-01 RLast= 2.55D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00093 0.00389 0.00478 0.01158 0.01436 Eigenvalues --- 0.01684 0.01883 0.01998 0.02037 0.02187 Eigenvalues --- 0.02399 0.02521 0.03119 0.04729 0.04826 Eigenvalues --- 0.05434 0.07215 0.07333 0.07517 0.07726 Eigenvalues --- 0.09010 0.11828 0.14005 0.14172 0.14346 Eigenvalues --- 0.15176 0.15900 0.15990 0.16004 0.16092 Eigenvalues --- 0.16265 0.16364 0.17185 0.19260 0.20276 Eigenvalues --- 0.21612 0.22091 0.22781 0.23471 0.24274 Eigenvalues --- 0.24770 0.25011 0.25563 0.27859 0.29749 Eigenvalues --- 0.33516 0.34250 0.34552 0.34665 0.34740 Eigenvalues --- 0.34784 0.35018 0.37528 0.40800 0.42658 Eigenvalues --- 0.43801 0.44768 0.46404 0.48750 0.51935 Eigenvalues --- 0.53099 0.53321 0.62233 0.75074 0.76959 Eigenvalues --- 0.77166 0.79377 0.88514 0.93701 0.99247 Eigenvalues --- 0.99775 1.010311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.77127 0.23875 -0.04877 0.41101 -0.64520 DIIS coeff's: 0.27295 Cosine: 0.932 > 0.500 Length: 0.650 GDIIS step was calculated using 6 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.02212002 RMS(Int)= 0.00067917 Iteration 2 RMS(Cart)= 0.00070246 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84151 -0.00022 -0.00048 -0.00027 -0.00075 2.84076 R2 2.06354 -0.00021 -0.00050 -0.00007 -0.00057 2.06297 R3 2.07216 0.00040 0.00019 0.00015 0.00034 2.07250 R4 2.07044 -0.00000 0.00069 0.00017 0.00086 2.07130 R5 2.61765 0.00010 -0.00037 0.00048 0.00011 2.61776 R6 2.54605 -0.00001 0.00060 -0.00031 0.00029 2.54634 R7 2.05654 0.00004 -0.00005 0.00005 -0.00000 2.05654 R8 2.84184 -0.00004 -0.00009 -0.00004 -0.00013 2.84172 R9 2.74934 0.00006 -0.00015 0.00015 0.00000 2.74934 R10 2.06590 0.00001 -0.00007 0.00004 -0.00003 2.06587 R11 2.07175 -0.00000 -0.00005 0.00012 0.00007 2.07182 R12 2.76981 0.00003 -0.00007 0.00005 -0.00002 2.76979 R13 2.33147 0.00001 0.00001 0.00002 0.00003 2.33150 R14 2.08022 -0.00002 0.00010 -0.00012 -0.00002 2.08020 R15 2.68981 -0.00043 0.00063 -0.00116 -0.00053 2.68928 R16 2.50767 0.00015 -0.00049 0.00044 -0.00005 2.50762 R17 2.68200 -0.00000 0.00054 -0.00043 0.00010 2.68210 R18 2.66698 -0.00002 -0.00032 -0.00009 -0.00041 2.66657 R19 2.53070 -0.00021 0.00002 -0.00035 -0.00032 2.53037 R20 1.87746 -0.00005 0.00010 -0.00023 -0.00014 1.87733 R21 3.04176 0.00018 -0.00018 0.00040 0.00021 3.04197 R22 1.83623 0.00001 -0.00002 -0.00001 -0.00003 1.83621 R23 3.05439 0.00009 0.00021 0.00028 0.00049 3.05488 R24 1.83651 0.00001 0.00004 -0.00005 -0.00001 1.83649 R25 2.79503 -0.00010 0.00018 -0.00021 -0.00003 2.79500 R26 3.03387 0.00071 -0.00105 0.00129 0.00023 3.03410 A1 1.90965 -0.00042 0.00001 -0.00116 -0.00113 1.90852 A2 1.93562 0.00022 0.00128 -0.00012 0.00118 1.93680 A3 1.93965 0.00003 -0.00129 0.00044 -0.00084 1.93881 A4 1.90294 0.00009 0.00218 0.00121 0.00341 1.90635 A5 1.91006 0.00048 0.00101 0.00045 0.00147 1.91153 A6 1.86513 -0.00038 -0.00327 -0.00076 -0.00401 1.86112 A7 2.16535 0.00002 0.00018 0.00004 0.00023 2.16558 A8 2.09738 -0.00002 -0.00001 -0.00009 -0.00009 2.09729 A9 2.02045 0.00000 -0.00021 0.00006 -0.00014 2.02031 A10 1.90322 0.00001 -0.00058 0.00055 -0.00004 1.90319 A11 1.92723 -0.00001 0.00048 -0.00028 0.00020 1.92744 A12 1.94724 -0.00003 -0.00015 -0.00036 -0.00052 1.94672 A13 1.89942 -0.00000 -0.00007 0.00008 0.00001 1.89943 A14 1.89615 0.00002 0.00035 -0.00019 0.00015 1.89630 A15 1.88977 0.00002 -0.00001 0.00020 0.00020 1.88997 A16 2.15077 -0.00000 -0.00029 0.00004 -0.00025 2.15052 A17 2.05297 0.00002 0.00026 -0.00009 0.00017 2.05314 A18 2.07944 -0.00002 0.00003 0.00006 0.00009 2.07953 A19 2.09490 -0.00071 -0.00153 -0.00097 -0.00250 2.09240 A20 2.07388 0.00062 0.00132 0.00091 0.00223 2.07612 A21 2.11440 0.00009 0.00021 0.00006 0.00027 2.11467 A22 2.08658 -0.00001 -0.00045 0.00046 0.00000 2.08659 A23 2.05479 -0.00000 0.00031 -0.00019 0.00012 2.05490 A24 2.14163 0.00002 0.00016 -0.00028 -0.00012 2.14151 A25 2.14083 0.00005 0.00065 0.00007 0.00072 2.14155 A26 2.08115 0.00005 -0.00009 -0.00011 -0.00020 2.08095 A27 2.06121 -0.00009 -0.00057 0.00004 -0.00053 2.06068 A28 2.08365 0.00013 0.00029 0.00026 0.00055 2.08420 A29 2.05526 -0.00054 -0.00108 -0.00062 -0.00171 2.05355 A30 2.14428 0.00041 0.00079 0.00037 0.00116 2.14544 A31 2.08698 -0.00014 -0.00044 -0.00020 -0.00064 2.08634 A32 1.86732 0.00009 0.00007 -0.00045 -0.00038 1.86694 A33 1.92373 0.00000 -0.00128 0.00014 -0.00114 1.92259 A34 1.93301 0.00008 -0.00089 0.00109 0.00020 1.93321 A35 2.05618 -0.00018 0.00042 -0.00137 -0.00095 2.05523 A36 1.79466 0.00000 0.00126 0.00025 0.00151 1.79616 A37 2.02465 0.00005 -0.00108 0.00022 -0.00087 2.02378 A38 1.76991 -0.00002 -0.00003 -0.00045 -0.00048 1.76942 A39 2.02322 0.00004 -0.00064 0.00062 -0.00003 2.02319 A40 1.76090 -0.00010 -0.00047 -0.00039 -0.00087 1.76002 A41 2.04824 0.00001 0.00114 -0.00035 0.00079 2.04903 D1 -3.01230 -0.00029 -0.06318 -0.00555 -0.06874 -3.08104 D2 0.12970 -0.00026 -0.06396 -0.00455 -0.06851 0.06119 D3 1.17107 -0.00027 -0.06677 -0.00623 -0.07300 1.09807 D4 -1.97012 -0.00023 -0.06754 -0.00523 -0.07277 -2.04289 D5 -0.90102 0.00005 -0.06272 -0.00548 -0.06819 -0.96922 D6 2.24097 0.00009 -0.06350 -0.00447 -0.06796 2.17301 D7 -3.11694 -0.00000 -0.00032 -0.00060 -0.00092 -3.11786 D8 0.00453 0.00000 0.00062 -0.00146 -0.00084 0.00369 D9 0.02312 -0.00000 -0.00189 0.00287 0.00097 0.02409 D10 -3.13860 0.00000 -0.00096 0.00201 0.00106 -3.13754 D11 -0.00357 0.00001 -0.00003 0.00094 0.00090 -0.00267 D12 3.13950 0.00001 0.00147 -0.00239 -0.00092 3.13858 D13 -2.02293 -0.00002 0.00825 -0.00862 -0.00037 -2.02330 D14 1.13983 -0.00002 0.00726 -0.00772 -0.00046 1.13937 D15 0.06325 -0.00002 0.00810 -0.00835 -0.00025 0.06300 D16 -3.05717 -0.00003 0.00711 -0.00745 -0.00034 -3.05751 D17 2.16575 -0.00002 0.00832 -0.00852 -0.00021 2.16555 D18 -0.95466 -0.00003 0.00733 -0.00762 -0.00030 -0.95496 D19 -3.07240 0.00016 0.00276 0.00364 0.00640 -3.06601 D20 1.10743 0.00016 0.00257 0.00360 0.00616 1.11359 D21 -0.94666 0.00013 0.00241 0.00342 0.00583 -0.94082 D22 3.12672 -0.00002 -0.00269 0.00405 0.00137 3.12808 D23 -0.01324 -0.00002 -0.00316 0.00411 0.00094 -0.01230 D24 -0.01926 0.00005 -0.00317 0.00467 0.00151 -0.01775 D25 3.12397 0.00006 -0.00364 0.00473 0.00108 3.12505 D26 -3.14101 0.00004 -0.00198 0.00216 0.00017 -3.14084 D27 -0.00137 0.00002 -0.00227 0.00305 0.00077 -0.00059 D28 0.00016 -0.00000 -0.00120 0.00113 -0.00006 0.00010 D29 3.13981 -0.00002 -0.00150 0.00203 0.00054 3.14035 D30 -3.14092 -0.00005 0.00113 -0.00176 -0.00065 -3.14157 D31 0.00109 -0.00001 0.00032 -0.00074 -0.00042 0.00067 D32 3.14019 -0.00001 -0.00191 0.00180 -0.00011 3.14008 D33 -0.00302 -0.00002 -0.00144 0.00175 0.00031 -0.00271 D34 -0.02221 -0.00000 -0.00095 0.00093 -0.00002 -0.02223 D35 3.11776 -0.00001 -0.00047 0.00088 0.00040 3.11817 D36 3.14088 0.00001 0.00219 -0.00167 0.00052 3.14140 D37 0.00134 0.00002 0.00250 -0.00261 -0.00012 0.00122 D38 0.00085 0.00002 0.00173 -0.00162 0.00011 0.00096 D39 -3.13869 0.00003 0.00203 -0.00256 -0.00053 -3.13921 D40 -3.13689 -0.00007 0.00155 -0.00290 -0.00135 -3.13825 D41 0.00268 -0.00008 0.00125 -0.00198 -0.00073 0.00195 D42 -2.70226 -0.00017 0.02343 -0.00386 0.01957 -2.68269 D43 -0.47554 -0.00009 0.02286 -0.00272 0.02016 -0.45539 D44 1.76401 -0.00006 0.02363 -0.00338 0.02024 1.78424 D45 1.69071 -0.00007 0.00373 -0.00277 0.00096 1.69167 D46 -0.53692 -0.00016 0.00458 -0.00367 0.00091 -0.53601 D47 -2.76859 -0.00012 0.00388 -0.00330 0.00059 -2.76801 D48 -3.08172 -0.00002 0.00124 -0.00229 -0.00106 -3.08278 D49 1.35785 0.00001 0.00004 -0.00234 -0.00229 1.35555 D50 -0.85741 0.00003 0.00053 -0.00260 -0.00207 -0.85947 Item Value Threshold Converged? Maximum Force 0.000710 0.002500 YES RMS Force 0.000176 0.001667 YES Maximum Displacement 0.127864 0.010000 NO RMS Displacement 0.022125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685330 0.000000 3 C 5.780984 2.497025 0.000000 4 C 5.014600 3.768972 3.023868 0.000000 5 C 1.503264 2.310749 4.278627 3.785346 0.000000 6 C 4.281065 1.385257 1.503771 2.531909 2.777881 7 C 3.824002 2.400728 2.565505 1.465708 2.447233 8 C 2.533169 2.728049 3.832343 2.481808 1.423105 9 N 2.439666 1.347465 3.765859 4.269422 1.326973 10 O 2.796202 4.064348 4.977502 2.858824 2.363765 11 O 8.633207 5.824312 3.868914 4.933757 7.243256 12 O 8.454797 5.602074 3.162104 4.013873 6.992423 13 O 5.221537 4.777912 4.257293 1.233778 4.258614 14 O 8.781438 5.305595 3.155739 5.539182 7.298009 15 O 6.452277 3.446371 1.454887 3.140443 4.986335 16 P 8.051390 4.903705 2.621127 4.342283 6.576605 17 H 1.091676 3.858053 6.200625 5.883535 2.130508 18 H 1.096721 4.315185 6.265373 5.237762 2.154682 19 H 1.096084 4.347313 6.279447 5.185681 2.155638 20 H 4.507089 1.088272 2.699050 4.671908 3.268059 21 H 6.188736 2.575974 1.093211 4.095141 4.724682 22 H 6.286962 3.251894 1.096359 2.958248 4.806662 23 H 5.977397 4.124406 2.646180 1.100795 4.648096 24 H 3.781977 4.501340 4.903811 2.295683 3.182630 25 H 9.010714 6.105292 4.332216 5.711689 7.644240 26 H 9.350591 6.389041 3.900594 4.907497 7.877692 6 7 8 9 10 6 C 0.000000 7 C 1.419308 0.000000 8 C 2.426992 1.411086 0.000000 9 N 2.413794 2.804360 2.395917 0.000000 10 O 3.677571 2.416216 1.339015 3.584636 0.000000 11 O 4.865126 5.300634 6.534316 6.933295 7.313585 12 O 4.378538 4.689308 6.088324 6.780771 6.815078 13 O 3.662762 2.377333 2.837650 5.030644 2.603136 14 O 4.585724 5.544831 6.860480 6.629226 7.921552 15 O 2.409523 3.079055 4.373151 4.614404 5.364729 16 P 3.914206 4.576750 5.924433 6.145450 6.849582 17 H 4.748002 4.577056 3.427288 2.511666 3.866741 18 H 4.787321 4.186718 2.864574 3.149691 2.826403 19 H 4.790757 4.155564 2.816890 3.192318 2.731892 20 H 2.149040 3.398429 3.815371 2.067461 5.150206 21 H 2.145770 3.456667 4.570529 3.922527 5.811002 22 H 2.161917 2.864346 4.186523 4.436152 5.197410 23 H 2.751926 2.203826 3.460205 4.898860 3.956865 24 H 3.811820 2.407328 1.885811 4.279412 0.993439 25 H 5.321120 5.904691 7.080274 7.215398 7.930400 26 H 5.213926 5.591521 6.997078 7.610056 7.726961 11 12 13 14 15 11 O 0.000000 12 O 2.523412 0.000000 13 O 5.782592 4.871410 0.000000 14 O 2.619707 2.625110 6.658237 0.000000 15 O 2.487795 2.483471 4.277838 2.636522 0.000000 16 P 1.609741 1.616575 5.381501 1.479051 1.605578 17 H 9.124928 9.063761 6.211928 9.100736 6.929632 18 H 9.292096 8.851827 5.297639 9.367041 7.045644 19 H 8.727793 8.744876 5.226420 9.184923 6.735820 20 H 5.925084 5.819327 5.756198 5.026727 3.671559 21 H 4.212992 3.718680 5.327480 2.887308 2.082899 22 H 4.215078 2.787236 4.124030 3.331733 2.082997 23 H 4.137047 2.938479 2.014191 4.697219 2.552387 24 H 6.930736 6.296367 1.715180 7.695371 5.150694 25 H 0.971679 3.347960 6.601941 2.671996 3.005276 26 H 3.002958 0.971830 5.724837 2.704914 3.332024 16 17 18 19 20 16 P 0.000000 17 H 8.513160 0.000000 18 H 8.619328 1.784113 0.000000 19 H 8.337581 1.786869 1.758527 0.000000 20 H 4.928159 4.463859 5.161307 5.208895 0.000000 21 H 2.884746 6.433088 6.722501 6.774568 2.312622 22 H 2.806737 6.789025 6.606930 6.832346 3.506438 23 H 3.462983 6.775801 6.240647 6.193682 4.851394 24 H 6.520080 4.843105 3.777723 3.686357 5.581749 25 H 2.147881 9.408770 9.744893 9.101435 6.067510 26 H 2.161419 9.938509 9.721856 9.678135 6.512424 21 22 23 24 25 21 H 0.000000 22 H 1.774620 0.000000 23 H 3.730313 2.391892 0.000000 24 H 5.852703 4.989763 3.375241 0.000000 25 H 4.471156 4.814376 4.981455 7.631427 0.000000 26 H 4.292768 3.420580 3.817876 7.192418 3.709761 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.812298 -0.869467 0.472033 2 6 0 -1.363277 -1.912338 -0.301481 3 6 0 0.833441 -0.821522 -0.770189 4 6 0 -0.635888 1.785607 -0.336917 5 6 0 -3.343023 -0.813268 0.159181 6 6 0 -0.627745 -0.744817 -0.423231 7 6 0 -1.307556 0.486829 -0.235242 8 6 0 -2.686844 0.445610 0.059768 9 7 0 -2.680622 -1.948953 -0.020550 10 8 0 -3.423074 1.547288 0.252724 11 8 0 3.661393 0.333649 1.603997 12 8 0 3.305141 1.150638 -0.756770 13 8 0 -1.220248 2.862108 -0.189004 14 8 0 3.914415 -1.372928 -0.367408 15 8 0 1.613336 -0.298540 0.341094 16 15 0 3.203375 -0.183729 0.150104 17 1 0 -5.122053 -1.911858 0.568099 18 1 0 -5.400714 -0.389312 -0.319179 19 1 0 -5.038525 -0.333042 1.400725 20 1 0 -0.880971 -2.878858 -0.433981 21 1 0 1.128771 -1.858365 -0.951428 22 1 0 1.065342 -0.235891 -1.667551 23 1 0 0.443623 1.786704 -0.552329 24 1 0 -2.814670 2.325166 0.144691 25 1 0 4.034284 -0.401279 2.118772 26 1 0 4.150086 1.177827 -1.236126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9950982 0.2434616 0.2093285 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.2453133443 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39610445 A.U. after 10 cycles Convg = 0.8843D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000583999 RMS 0.000088199 Step number 26 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.75D-01 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00106 0.00391 0.00474 0.01115 0.01432 Eigenvalues --- 0.01688 0.01804 0.01910 0.02013 0.02171 Eigenvalues --- 0.02422 0.02456 0.03137 0.04681 0.04829 Eigenvalues --- 0.05396 0.07318 0.07350 0.07530 0.07748 Eigenvalues --- 0.09034 0.11830 0.14090 0.14169 0.14358 Eigenvalues --- 0.15214 0.15927 0.15987 0.16006 0.16103 Eigenvalues --- 0.16240 0.16584 0.17178 0.20143 0.20255 Eigenvalues --- 0.21660 0.22081 0.22740 0.23450 0.24281 Eigenvalues --- 0.24557 0.25010 0.25308 0.27867 0.29812 Eigenvalues --- 0.33599 0.34254 0.34529 0.34680 0.34739 Eigenvalues --- 0.34790 0.35090 0.37568 0.40928 0.42680 Eigenvalues --- 0.43796 0.44802 0.46446 0.48693 0.52015 Eigenvalues --- 0.52937 0.53201 0.62036 0.75118 0.76960 Eigenvalues --- 0.77100 0.79353 0.88571 0.93379 0.99292 Eigenvalues --- 0.99812 1.010011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.62807 -0.49550 -0.18353 0.06039 0.08702 DIIS coeff's: -0.23098 0.61581 -0.51779 0.03652 Cosine: 0.982 > 0.500 Length: 0.832 GDIIS step was calculated using 9 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01530043 RMS(Int)= 0.00028085 Iteration 2 RMS(Cart)= 0.00029190 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84076 -0.00006 -0.00028 0.00009 -0.00019 2.84056 R2 2.06297 -0.00007 -0.00032 0.00002 -0.00030 2.06267 R3 2.07250 0.00011 0.00025 -0.00011 0.00015 2.07265 R4 2.07130 -0.00000 0.00033 -0.00005 0.00028 2.07158 R5 2.61776 0.00002 0.00016 0.00006 0.00023 2.61798 R6 2.54634 -0.00005 -0.00007 -0.00020 -0.00027 2.54607 R7 2.05654 0.00003 -0.00002 0.00003 0.00001 2.05654 R8 2.84172 0.00001 -0.00020 0.00013 -0.00007 2.84165 R9 2.74934 0.00009 -0.00012 0.00026 0.00014 2.74948 R10 2.06587 0.00001 -0.00003 0.00002 -0.00001 2.06586 R11 2.07182 -0.00002 0.00011 -0.00007 0.00004 2.07186 R12 2.76979 0.00003 -0.00002 0.00007 0.00006 2.76985 R13 2.33150 -0.00002 -0.00003 -0.00001 -0.00003 2.33147 R14 2.08020 -0.00002 0.00005 -0.00016 -0.00011 2.08010 R15 2.68928 -0.00009 -0.00043 0.00022 -0.00021 2.68907 R16 2.50762 0.00005 0.00017 0.00001 0.00018 2.50780 R17 2.68210 0.00002 -0.00012 -0.00007 -0.00020 2.68191 R18 2.66657 0.00002 0.00000 0.00010 0.00010 2.66667 R19 2.53037 0.00001 -0.00021 -0.00000 -0.00021 2.53016 R20 1.87733 -0.00000 -0.00018 -0.00019 -0.00037 1.87696 R21 3.04197 0.00011 0.00041 0.00001 0.00042 3.04239 R22 1.83621 0.00002 -0.00004 -0.00005 -0.00009 1.83612 R23 3.05488 0.00003 0.00045 -0.00009 0.00036 3.05525 R24 1.83649 0.00002 -0.00007 -0.00005 -0.00012 1.83637 R25 2.79500 -0.00006 -0.00009 -0.00010 -0.00019 2.79481 R26 3.03410 0.00058 0.00056 0.00077 0.00134 3.03544 A1 1.90852 -0.00012 -0.00070 0.00017 -0.00052 1.90800 A2 1.93680 0.00004 0.00077 -0.00007 0.00070 1.93750 A3 1.93881 0.00005 -0.00031 0.00010 -0.00021 1.93860 A4 1.90635 0.00006 0.00116 0.00060 0.00177 1.90812 A5 1.91153 0.00011 0.00097 -0.00067 0.00030 1.91184 A6 1.86112 -0.00014 -0.00189 -0.00014 -0.00202 1.85909 A7 2.16558 0.00003 0.00005 0.00018 0.00023 2.16581 A8 2.09729 -0.00003 -0.00009 -0.00021 -0.00029 2.09700 A9 2.02031 0.00000 0.00003 0.00003 0.00006 2.02037 A10 1.90319 0.00001 -0.00045 0.00061 0.00016 1.90335 A11 1.92744 -0.00004 0.00073 -0.00099 -0.00026 1.92717 A12 1.94672 0.00002 -0.00066 0.00034 -0.00032 1.94640 A13 1.89943 -0.00002 0.00034 -0.00047 -0.00013 1.89930 A14 1.89630 0.00002 -0.00016 0.00070 0.00054 1.89684 A15 1.88997 0.00000 0.00022 -0.00019 0.00003 1.89000 A16 2.15052 -0.00002 -0.00015 0.00001 -0.00014 2.15038 A17 2.05314 0.00004 0.00002 0.00017 0.00019 2.05332 A18 2.07953 -0.00002 0.00013 -0.00018 -0.00005 2.07948 A19 2.09240 -0.00022 -0.00075 0.00031 -0.00044 2.09196 A20 2.07612 0.00018 0.00069 -0.00033 0.00036 2.07647 A21 2.11467 0.00004 0.00006 0.00003 0.00009 2.11475 A22 2.08659 -0.00004 -0.00017 -0.00001 -0.00019 2.08640 A23 2.05490 0.00001 0.00004 -0.00001 0.00002 2.05493 A24 2.14151 0.00003 0.00015 0.00001 0.00016 2.14167 A25 2.14155 0.00002 0.00030 0.00002 0.00033 2.14188 A26 2.08095 0.00003 -0.00013 0.00004 -0.00010 2.08086 A27 2.06068 -0.00004 -0.00017 -0.00006 -0.00023 2.06045 A28 2.08420 0.00002 0.00021 -0.00002 0.00018 2.08438 A29 2.05355 -0.00018 -0.00058 0.00024 -0.00034 2.05321 A30 2.14544 0.00016 0.00038 -0.00022 0.00015 2.14559 A31 2.08634 -0.00005 -0.00018 -0.00012 -0.00030 2.08604 A32 1.86694 0.00018 -0.00015 0.00068 0.00053 1.86746 A33 1.92259 0.00001 -0.00070 0.00021 -0.00049 1.92210 A34 1.93321 0.00007 0.00004 0.00073 0.00077 1.93398 A35 2.05523 -0.00004 -0.00179 0.00027 -0.00151 2.05372 A36 1.79616 0.00000 0.00039 -0.00028 0.00011 1.79628 A37 2.02378 0.00006 -0.00037 0.00024 -0.00013 2.02365 A38 1.76942 -0.00004 0.00007 -0.00012 -0.00006 1.76937 A39 2.02319 -0.00001 0.00070 -0.00018 0.00051 2.02370 A40 1.76002 -0.00005 -0.00089 0.00004 -0.00085 1.75917 A41 2.04903 0.00003 0.00004 0.00024 0.00027 2.04931 D1 -3.08104 -0.00009 -0.03833 -0.00357 -0.04190 -3.12294 D2 0.06119 -0.00011 -0.03903 -0.00378 -0.04281 0.01838 D3 1.09807 -0.00011 -0.03982 -0.00439 -0.04421 1.05386 D4 -2.04289 -0.00013 -0.04053 -0.00459 -0.04512 -2.08801 D5 -0.96922 -0.00000 -0.03777 -0.00423 -0.04200 -1.01121 D6 2.17301 -0.00002 -0.03847 -0.00444 -0.04291 2.13010 D7 -3.11786 0.00006 0.00011 0.00217 0.00228 -3.11558 D8 0.00369 0.00006 0.00049 0.00156 0.00204 0.00573 D9 0.02409 -0.00004 0.00037 -0.00067 -0.00029 0.02380 D10 -3.13754 -0.00004 0.00075 -0.00128 -0.00053 -3.13807 D11 -0.00267 -0.00005 -0.00005 -0.00188 -0.00193 -0.00460 D12 3.13858 0.00004 -0.00030 0.00084 0.00054 3.13912 D13 -2.02330 0.00000 0.00232 -0.00465 -0.00233 -2.02563 D14 1.13937 0.00001 0.00193 -0.00400 -0.00207 1.13730 D15 0.06300 -0.00003 0.00290 -0.00545 -0.00255 0.06046 D16 -3.05751 -0.00002 0.00250 -0.00480 -0.00229 -3.05980 D17 2.16555 -0.00004 0.00324 -0.00613 -0.00289 2.16265 D18 -0.95496 -0.00003 0.00284 -0.00548 -0.00264 -0.95761 D19 -3.06601 0.00011 0.00366 0.00437 0.00803 -3.05797 D20 1.11359 0.00015 0.00285 0.00549 0.00834 1.12193 D21 -0.94082 0.00015 0.00248 0.00559 0.00807 -0.93276 D22 3.12808 -0.00003 0.00239 0.00073 0.00312 3.13120 D23 -0.01230 -0.00002 0.00242 0.00100 0.00342 -0.00888 D24 -0.01775 0.00004 0.00282 0.00181 0.00463 -0.01312 D25 3.12505 0.00006 0.00285 0.00208 0.00493 3.12999 D26 -3.14084 0.00001 -0.00015 0.00085 0.00069 -3.14015 D27 -0.00059 -0.00002 -0.00057 0.00005 -0.00053 -0.00112 D28 0.00010 0.00002 0.00056 0.00106 0.00163 0.00173 D29 3.14035 -0.00000 0.00015 0.00026 0.00041 3.14076 D30 -3.14157 0.00003 0.00024 0.00073 0.00096 -3.14061 D31 0.00067 0.00001 -0.00048 0.00051 0.00003 0.00070 D32 3.14008 -0.00001 -0.00035 0.00036 0.00001 3.14010 D33 -0.00271 -0.00002 -0.00038 0.00009 -0.00029 -0.00299 D34 -0.02223 -0.00001 0.00004 -0.00028 -0.00024 -0.02247 D35 3.11817 -0.00002 0.00001 -0.00054 -0.00053 3.11763 D36 3.14140 -0.00003 -0.00014 -0.00158 -0.00172 3.13968 D37 0.00122 -0.00000 0.00030 -0.00073 -0.00044 0.00079 D38 0.00096 -0.00002 -0.00011 -0.00132 -0.00143 -0.00047 D39 -3.13921 0.00001 0.00033 -0.00048 -0.00015 -3.13936 D40 -3.13825 -0.00003 -0.00125 -0.00041 -0.00166 -3.13991 D41 0.00195 -0.00005 -0.00168 -0.00124 -0.00292 -0.00097 D42 -2.68269 -0.00017 0.00792 -0.00425 0.00367 -2.67903 D43 -0.45539 -0.00015 0.00888 -0.00455 0.00433 -0.45106 D44 1.78424 -0.00010 0.00874 -0.00419 0.00455 1.78880 D45 1.69167 -0.00008 -0.00105 -0.00352 -0.00457 1.68710 D46 -0.53601 -0.00015 -0.00133 -0.00349 -0.00483 -0.54084 D47 -2.76801 -0.00014 -0.00113 -0.00371 -0.00484 -2.77285 D48 -3.08278 -0.00003 -0.00303 -0.00169 -0.00473 -3.08751 D49 1.35555 -0.00001 -0.00323 -0.00138 -0.00461 1.35094 D50 -0.85947 0.00003 -0.00344 -0.00133 -0.00477 -0.86424 Item Value Threshold Converged? Maximum Force 0.000584 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.089652 0.010000 NO RMS Displacement 0.015303 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685212 0.000000 3 C 5.780711 2.496959 0.000000 4 C 5.014079 3.769183 3.024373 0.000000 5 C 1.503162 2.310505 4.278440 3.785349 0.000000 6 C 4.280862 1.385376 1.503735 2.532073 2.777774 7 C 3.823746 2.400757 2.565496 1.465739 2.447317 8 C 2.532660 2.727767 3.832228 2.481811 1.422994 9 N 2.439911 1.347322 3.765744 4.269733 1.327069 10 O 2.795017 4.063933 4.977501 2.858897 2.363334 11 O 8.637650 5.829843 3.869193 4.925679 7.247094 12 O 8.445207 5.596976 3.157637 3.999620 6.983438 13 O 5.220499 4.777879 4.257831 1.233760 4.258291 14 O 8.786687 5.312399 3.156944 5.534842 7.302701 15 O 6.453305 3.447525 1.454960 3.138999 4.987336 16 P 8.052584 4.906670 2.620610 4.335541 6.577592 17 H 1.091518 3.857110 6.199799 5.883565 2.129924 18 H 1.096798 4.326869 6.266670 5.218142 2.155154 19 H 1.096230 4.336890 6.278246 5.202489 2.155507 20 H 4.507253 1.088276 2.698628 4.672003 3.267936 21 H 6.188099 2.575437 1.093208 4.095672 4.724044 22 H 6.285667 3.250775 1.096380 2.960574 4.805637 23 H 5.977093 4.124984 2.647087 1.100739 4.648281 24 H 3.780701 4.501469 4.904601 2.296347 3.182380 25 H 9.023485 6.117275 4.335255 5.707685 7.655613 26 H 9.342103 6.386693 3.898723 4.893056 7.870080 6 7 8 9 10 6 C 0.000000 7 C 1.419204 0.000000 8 C 2.426782 1.411141 0.000000 9 N 2.413921 2.804649 2.395961 0.000000 10 O 3.677349 2.416269 1.338905 3.584407 0.000000 11 O 4.866375 5.298018 6.533565 6.939925 7.310739 12 O 4.371114 4.677920 6.077050 6.774492 6.802322 13 O 3.662786 2.377256 2.837420 5.030663 2.603005 14 O 4.588498 5.544488 6.861699 6.636379 7.921231 15 O 2.409690 3.078313 4.372934 4.616067 5.364237 16 P 3.914014 4.573516 5.922409 6.148632 6.846208 17 H 4.747514 4.577000 3.427104 2.510618 3.866417 18 H 4.787987 4.175166 2.847430 3.165355 2.791887 19 H 4.790008 4.165715 2.831857 3.179136 2.761526 20 H 2.148973 3.398334 3.815104 2.067376 5.149806 21 H 2.145547 3.456531 4.570124 3.921807 5.810718 22 H 2.161673 2.865032 4.186658 4.434674 5.198097 23 H 2.752405 2.203932 3.460284 4.899429 3.956932 24 H 3.812208 2.407893 1.885929 4.279534 0.993245 25 H 5.327488 5.907387 7.085951 7.229621 7.933839 26 H 5.208693 5.581134 6.986488 7.606043 7.713900 11 12 13 14 15 11 O 0.000000 12 O 2.523851 0.000000 13 O 5.771445 4.856123 0.000000 14 O 2.619703 2.625611 6.652515 0.000000 15 O 2.488458 2.483289 4.275566 2.637267 0.000000 16 P 1.609963 1.616767 5.373324 1.478948 1.606285 17 H 9.145348 9.057855 6.211635 9.112482 6.938568 18 H 9.283360 8.831023 5.269775 9.371921 7.040626 19 H 8.728829 8.742110 5.249717 9.184296 6.734521 20 H 5.933142 5.816843 5.756109 5.035988 3.673074 21 H 4.216023 3.718616 5.328078 2.892761 2.082866 22 H 4.212136 2.779341 4.127146 3.328091 2.083465 23 H 4.129304 2.924013 2.014101 4.691766 2.552721 24 H 6.924592 6.282958 1.715539 7.693318 5.149738 25 H 0.971631 3.347435 6.594697 2.670669 3.007727 26 H 3.001630 0.971766 5.708186 2.707413 3.333007 16 17 18 19 20 16 P 0.000000 17 H 8.522721 0.000000 18 H 8.613568 1.785168 0.000000 19 H 8.337048 1.787052 1.757381 0.000000 20 H 4.933149 4.463015 5.179002 5.193584 0.000000 21 H 2.887494 6.431001 6.730339 6.767405 2.311565 22 H 2.802729 6.781470 6.606493 6.836576 3.504390 23 H 3.456066 6.776106 6.223795 6.208248 4.851855 24 H 6.515110 4.842760 3.743899 3.714620 5.581875 25 H 2.147713 9.440313 9.746405 9.106528 6.082009 26 H 2.162070 9.932734 9.703248 9.676206 6.513400 21 22 23 24 25 21 H 0.000000 22 H 1.774657 0.000000 23 H 3.731298 2.393672 0.000000 24 H 5.853334 4.992240 3.375841 0.000000 25 H 4.476633 4.812883 4.976684 7.630640 0.000000 26 H 4.296418 3.414624 3.803028 7.178209 3.707010 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.814792 -0.861724 0.467950 2 6 0 -1.366727 -1.914466 -0.295838 3 6 0 0.833004 -0.829707 -0.764122 4 6 0 -0.631005 1.781988 -0.336851 5 6 0 -3.344829 -0.810137 0.158039 6 6 0 -0.628294 -0.748758 -0.418762 7 6 0 -1.305412 0.484706 -0.233777 8 6 0 -2.685267 0.446899 0.059294 9 7 0 -2.684817 -1.947792 -0.018703 10 8 0 -3.419488 1.550242 0.249618 11 8 0 3.663352 0.342491 1.599294 12 8 0 3.294819 1.147700 -0.764104 13 8 0 -1.212880 2.859725 -0.188295 14 8 0 3.917412 -1.371671 -0.365381 15 8 0 1.613198 -0.303910 0.345717 16 15 0 3.202827 -0.183363 0.148992 17 1 0 -5.136185 -1.903467 0.521697 18 1 0 -5.397483 -0.341327 -0.301870 19 1 0 -5.035223 -0.360544 1.417660 20 1 0 -0.886317 -2.882170 -0.426598 21 1 0 1.126223 -1.867941 -0.940750 22 1 0 1.066405 -0.248431 -1.663951 23 1 0 0.447824 1.780874 -0.555374 24 1 0 -2.809292 2.326829 0.144215 25 1 0 4.044581 -0.387951 2.114256 26 1 0 4.139424 1.179696 -1.243632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9962750 0.2435784 0.2094005 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.4007963541 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39612255 A.U. after 10 cycles Convg = 0.7666D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000171438 RMS 0.000058882 Step number 27 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.08D-01 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00118 0.00393 0.00466 0.00925 0.01372 Eigenvalues --- 0.01489 0.01692 0.01899 0.02011 0.02167 Eigenvalues --- 0.02377 0.02490 0.03145 0.04626 0.04831 Eigenvalues --- 0.05362 0.07322 0.07387 0.07550 0.08084 Eigenvalues --- 0.09033 0.11849 0.14109 0.14176 0.14401 Eigenvalues --- 0.15278 0.15975 0.15996 0.16010 0.16109 Eigenvalues --- 0.16260 0.16829 0.17377 0.20185 0.21460 Eigenvalues --- 0.21970 0.22095 0.23017 0.23502 0.24282 Eigenvalues --- 0.24665 0.25011 0.25335 0.27893 0.30124 Eigenvalues --- 0.33701 0.34260 0.34537 0.34690 0.34744 Eigenvalues --- 0.34810 0.35657 0.37870 0.41258 0.42782 Eigenvalues --- 0.43771 0.44826 0.46827 0.48630 0.52061 Eigenvalues --- 0.52738 0.53430 0.61889 0.76543 0.76980 Eigenvalues --- 0.77081 0.79432 0.88809 0.93075 0.99476 Eigenvalues --- 0.99961 1.010311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.413 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.91448 -1.01084 -0.24064 0.34223 0.05630 DIIS coeff's: -0.29436 0.16519 -0.10046 0.16810 Cosine: 0.612 > 0.500 Length: 1.577 GDIIS step was calculated using 9 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00738731 RMS(Int)= 0.00002784 Iteration 2 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84056 -0.00003 0.00028 0.00012 0.00040 2.84097 R2 2.06267 0.00001 0.00025 -0.00005 0.00020 2.06287 R3 2.07265 -0.00006 -0.00015 -0.00014 -0.00029 2.07236 R4 2.07158 0.00008 -0.00035 0.00010 -0.00025 2.07133 R5 2.61798 -0.00004 0.00024 -0.00004 0.00020 2.61819 R6 2.54607 0.00005 -0.00048 -0.00001 -0.00049 2.54558 R7 2.05654 0.00004 -0.00004 0.00010 0.00006 2.05660 R8 2.84165 0.00005 -0.00014 0.00028 0.00015 2.84179 R9 2.74948 0.00009 0.00014 0.00009 0.00023 2.74970 R10 2.06586 0.00002 -0.00008 0.00014 0.00007 2.06593 R11 2.07186 -0.00003 0.00008 -0.00018 -0.00010 2.07176 R12 2.76985 0.00004 0.00009 -0.00001 0.00008 2.76993 R13 2.33147 0.00001 -0.00007 0.00004 -0.00004 2.33143 R14 2.08010 0.00001 -0.00009 -0.00003 -0.00012 2.07998 R15 2.68907 -0.00003 0.00027 -0.00043 -0.00016 2.68891 R16 2.50780 -0.00003 0.00015 0.00020 0.00036 2.50816 R17 2.68191 0.00009 -0.00032 0.00011 -0.00022 2.68169 R18 2.66667 0.00000 0.00037 0.00009 0.00046 2.66713 R19 2.53016 0.00009 -0.00008 0.00011 0.00003 2.53019 R20 1.87696 0.00011 -0.00035 0.00010 -0.00025 1.87671 R21 3.04239 -0.00003 0.00031 0.00001 0.00031 3.04270 R22 1.83612 0.00008 -0.00009 0.00009 -0.00000 1.83611 R23 3.05525 -0.00007 0.00007 -0.00013 -0.00006 3.05519 R24 1.83637 0.00009 -0.00014 0.00007 -0.00007 1.83630 R25 2.79481 0.00002 -0.00021 -0.00000 -0.00021 2.79460 R26 3.03544 0.00016 0.00128 0.00023 0.00151 3.03695 A1 1.90800 0.00001 0.00076 -0.00047 0.00031 1.90831 A2 1.93750 -0.00004 -0.00040 0.00024 -0.00014 1.93736 A3 1.93860 0.00000 0.00007 0.00014 0.00022 1.93882 A4 1.90812 0.00007 -0.00080 0.00000 -0.00077 1.90735 A5 1.91184 -0.00006 -0.00073 -0.00066 -0.00138 1.91046 A6 1.85909 0.00001 0.00100 0.00075 0.00174 1.86084 A7 2.16581 -0.00001 0.00012 -0.00020 -0.00009 2.16572 A8 2.09700 0.00000 -0.00024 0.00005 -0.00020 2.09680 A9 2.02037 0.00001 0.00015 0.00015 0.00029 2.02066 A10 1.90335 0.00003 0.00024 0.00007 0.00031 1.90365 A11 1.92717 -0.00004 -0.00022 -0.00027 -0.00049 1.92668 A12 1.94640 0.00004 -0.00052 0.00074 0.00023 1.94663 A13 1.89930 -0.00002 -0.00003 -0.00014 -0.00018 1.89912 A14 1.89684 -0.00001 0.00074 -0.00039 0.00034 1.89718 A15 1.89000 -0.00000 -0.00018 -0.00003 -0.00021 1.88979 A16 2.15038 0.00001 0.00001 0.00007 0.00008 2.15046 A17 2.05332 0.00001 0.00007 -0.00006 0.00001 2.05333 A18 2.07948 -0.00002 -0.00007 -0.00001 -0.00009 2.07939 A19 2.09196 -0.00012 0.00151 0.00001 0.00152 2.09348 A20 2.07647 0.00010 -0.00142 0.00015 -0.00127 2.07521 A21 2.11475 0.00003 -0.00010 -0.00016 -0.00026 2.11450 A22 2.08640 -0.00005 -0.00015 -0.00032 -0.00047 2.08593 A23 2.05493 0.00000 -0.00001 -0.00020 -0.00021 2.05471 A24 2.14167 0.00005 0.00016 0.00052 0.00068 2.14235 A25 2.14188 -0.00002 -0.00015 -0.00016 -0.00031 2.14157 A26 2.08086 0.00004 0.00012 -0.00016 -0.00004 2.08081 A27 2.06045 -0.00002 0.00003 0.00032 0.00035 2.06080 A28 2.08438 -0.00000 -0.00012 -0.00012 -0.00024 2.08415 A29 2.05321 -0.00014 0.00091 -0.00005 0.00086 2.05407 A30 2.14559 0.00014 -0.00080 0.00017 -0.00062 2.14497 A31 2.08604 0.00000 0.00007 0.00036 0.00044 2.08647 A32 1.86746 0.00006 0.00024 -0.00009 0.00015 1.86761 A33 1.92210 0.00005 0.00049 0.00041 0.00091 1.92301 A34 1.93398 0.00003 0.00076 -0.00006 0.00070 1.93468 A35 2.05372 0.00017 -0.00136 0.00093 -0.00043 2.05329 A36 1.79628 0.00005 -0.00122 -0.00001 -0.00123 1.79505 A37 2.02365 0.00004 0.00058 0.00015 0.00073 2.02438 A38 1.76937 -0.00007 0.00044 -0.00007 0.00037 1.76973 A39 2.02370 -0.00006 0.00053 0.00012 0.00064 2.02434 A40 1.75917 -0.00000 -0.00011 -0.00007 -0.00018 1.75899 A41 2.04931 0.00005 -0.00040 -0.00013 -0.00053 2.04878 D1 -3.12294 0.00003 0.01595 -0.00160 0.01434 -3.10859 D2 0.01838 0.00001 0.01498 -0.00115 0.01382 0.03220 D3 1.05386 -0.00004 0.01664 -0.00145 0.01519 1.06905 D4 -2.08801 -0.00006 0.01566 -0.00101 0.01467 -2.07334 D5 -1.01121 -0.00003 0.01561 -0.00265 0.01296 -0.99825 D6 2.13010 -0.00005 0.01464 -0.00220 0.01244 2.14254 D7 -3.11558 0.00002 0.00097 -0.00052 0.00045 -3.11513 D8 0.00573 0.00001 0.00098 -0.00075 0.00023 0.00596 D9 0.02380 -0.00001 -0.00004 0.00096 0.00093 0.02473 D10 -3.13807 -0.00002 -0.00003 0.00073 0.00070 -3.13737 D11 -0.00460 -0.00002 -0.00102 0.00053 -0.00049 -0.00509 D12 3.13912 0.00001 -0.00005 -0.00089 -0.00094 3.13818 D13 -2.02563 0.00001 -0.00299 0.00070 -0.00229 -2.02792 D14 1.13730 0.00001 -0.00299 0.00095 -0.00205 1.13525 D15 0.06046 -0.00002 -0.00302 0.00040 -0.00262 0.05784 D16 -3.05980 -0.00002 -0.00302 0.00065 -0.00237 -3.06218 D17 2.16265 -0.00002 -0.00374 0.00067 -0.00307 2.15958 D18 -0.95761 -0.00002 -0.00374 0.00092 -0.00282 -0.96043 D19 -3.05797 0.00009 0.00582 0.00387 0.00969 -3.04828 D20 1.12193 0.00012 0.00597 0.00424 0.01021 1.13214 D21 -0.93276 0.00015 0.00579 0.00458 0.01038 -0.92238 D22 3.13120 -0.00002 0.00258 0.00012 0.00271 3.13391 D23 -0.00888 -0.00001 0.00242 0.00053 0.00295 -0.00594 D24 -0.01312 -0.00002 0.00399 -0.00038 0.00362 -0.00950 D25 3.12999 -0.00001 0.00383 0.00003 0.00385 3.13384 D26 -3.14015 -0.00002 0.00006 0.00045 0.00050 -3.13965 D27 -0.00112 0.00000 0.00004 0.00044 0.00048 -0.00064 D28 0.00173 0.00000 0.00105 -0.00001 0.00103 0.00276 D29 3.14076 0.00002 0.00102 -0.00002 0.00101 -3.14142 D30 -3.14061 0.00003 0.00097 -0.00059 0.00037 -3.14024 D31 0.00070 0.00001 -0.00003 -0.00013 -0.00016 0.00054 D32 3.14010 0.00001 -0.00009 0.00097 0.00088 3.14098 D33 -0.00299 0.00000 0.00008 0.00056 0.00064 -0.00235 D34 -0.02247 0.00000 -0.00008 0.00072 0.00064 -0.02183 D35 3.11763 -0.00000 0.00008 0.00032 0.00040 3.11803 D36 3.13968 -0.00002 -0.00087 -0.00060 -0.00147 3.13820 D37 0.00079 -0.00003 -0.00086 -0.00060 -0.00145 -0.00067 D38 -0.00047 -0.00001 -0.00103 -0.00021 -0.00125 -0.00172 D39 -3.13936 -0.00003 -0.00102 -0.00021 -0.00123 -3.14059 D40 -3.13991 0.00001 -0.00174 0.00043 -0.00131 -3.14122 D41 -0.00097 0.00002 -0.00176 0.00042 -0.00133 -0.00230 D42 -2.67903 -0.00014 -0.01232 -0.00470 -0.01703 -2.69605 D43 -0.45106 -0.00016 -0.01222 -0.00447 -0.01669 -0.46774 D44 1.78880 -0.00013 -0.01201 -0.00460 -0.01662 1.77218 D45 1.68710 -0.00008 -0.00519 -0.00308 -0.00828 1.67882 D46 -0.54084 -0.00012 -0.00534 -0.00334 -0.00868 -0.54952 D47 -2.77285 -0.00014 -0.00508 -0.00319 -0.00826 -2.78111 D48 -3.08751 0.00002 -0.00284 -0.00078 -0.00362 -3.09113 D49 1.35094 -0.00001 -0.00165 -0.00073 -0.00237 1.34857 D50 -0.86424 0.00005 -0.00199 -0.00074 -0.00272 -0.86697 Item Value Threshold Converged? Maximum Force 0.000171 0.002500 YES RMS Force 0.000059 0.001667 YES Maximum Displacement 0.026672 0.010000 NO RMS Displacement 0.007393 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.684881 0.000000 3 C 5.781180 2.496777 0.000000 4 C 5.015548 3.769000 3.024786 0.000000 5 C 1.503376 2.310736 4.278774 3.785360 0.000000 6 C 4.281352 1.385484 1.503813 2.531796 2.778070 7 C 3.824736 2.400596 2.565941 1.465783 2.447283 8 C 2.533887 2.727993 3.832914 2.482026 1.422908 9 N 2.439353 1.347061 3.765364 4.269335 1.327259 10 O 2.798024 4.064235 4.977807 2.858394 2.363885 11 O 8.641880 5.835553 3.870231 4.918722 7.250460 12 O 8.437128 5.593954 3.156269 3.984121 6.975314 13 O 5.222514 4.777791 4.258259 1.233740 4.258379 14 O 8.792660 5.320242 3.157727 5.528883 7.308063 15 O 6.454841 3.448735 1.455080 3.138231 4.988470 16 P 8.054442 4.910590 2.621065 4.328350 6.578951 17 H 1.091624 3.856243 6.199430 5.884384 2.130416 18 H 1.096647 4.323151 6.267149 5.226226 2.155127 19 H 1.096099 4.339794 6.279711 5.199967 2.155750 20 H 4.506663 1.088308 2.698042 4.671737 3.268264 21 H 6.187361 2.574451 1.093244 4.096045 4.723643 22 H 6.286463 3.249787 1.096328 2.963214 4.806075 23 H 5.978309 4.124695 2.647346 1.100677 4.648250 24 H 3.783479 4.501322 4.904551 2.295619 3.182651 25 H 9.020613 6.116755 4.331016 5.695788 7.652181 26 H 9.336583 6.388355 3.901521 4.877567 7.864868 6 7 8 9 10 6 C 0.000000 7 C 1.419089 0.000000 8 C 2.427150 1.411385 0.000000 9 N 2.413731 2.804203 2.395876 0.000000 10 O 3.677387 2.416088 1.338920 3.584858 0.000000 11 O 4.868077 5.296191 6.533130 6.945575 7.306931 12 O 4.365337 4.667054 6.066119 6.769340 6.787959 13 O 3.662585 2.377330 2.837613 5.030433 2.602421 14 O 4.591449 5.543916 6.863212 6.644170 7.920011 15 O 2.410115 3.078341 4.373447 4.617118 5.363628 16 P 3.914494 4.570685 5.920813 6.151965 6.841933 17 H 4.747379 4.577400 3.428001 2.510028 3.869111 18 H 4.788673 4.180355 2.854685 3.159917 2.806967 19 H 4.791136 4.164309 2.828722 3.182686 2.755507 20 H 2.148977 3.398154 3.815364 2.067356 5.150162 21 H 2.145290 3.456602 4.570276 3.920584 5.810700 22 H 2.161865 2.866839 4.188433 4.433661 5.200030 23 H 2.751995 2.203927 3.460482 4.898912 3.956397 24 H 3.811793 2.407493 1.885946 4.279532 0.993113 25 H 5.322991 5.899333 7.078840 7.228787 7.923517 26 H 5.206631 5.572224 6.977280 7.605098 7.699880 11 12 13 14 15 11 O 0.000000 12 O 2.522718 0.000000 13 O 5.761111 4.838136 0.000000 14 O 2.620347 2.626017 6.644712 0.000000 15 O 2.489576 2.483692 4.273841 2.637440 0.000000 16 P 1.610128 1.616737 5.364142 1.478836 1.607082 17 H 9.146418 9.050115 6.213109 9.118177 6.937110 18 H 9.289647 8.824275 5.281603 9.375994 7.044147 19 H 8.735038 8.733107 5.245193 9.192710 6.737544 20 H 5.940809 5.817193 5.755948 5.046711 3.674129 21 H 4.220035 3.723190 5.328523 2.899381 2.082870 22 H 4.209904 2.775245 4.130462 3.321773 2.083779 23 H 4.122721 2.908096 2.013980 4.683730 2.553226 24 H 6.917094 6.266345 1.714856 7.688832 5.147894 25 H 0.971630 3.350068 6.579585 2.675801 3.001521 26 H 2.996945 0.971730 5.688493 2.710683 3.334996 16 17 18 19 20 16 P 0.000000 17 H 8.523150 0.000000 18 H 8.615985 1.784642 0.000000 19 H 8.340325 1.786159 1.758298 0.000000 20 H 4.939176 4.461778 5.173217 5.197584 0.000000 21 H 2.892297 6.429447 6.727831 6.768844 2.309989 22 H 2.798830 6.782758 6.607521 6.837125 3.502494 23 H 3.448179 6.776570 6.229989 6.206974 4.851431 24 H 6.508093 4.845118 3.759062 3.708617 5.581713 25 H 2.148481 9.433610 9.745465 9.106192 6.084078 26 H 2.162492 9.928810 9.698253 9.668945 6.519575 21 22 23 24 25 21 H 0.000000 22 H 1.774507 0.000000 23 H 3.731716 2.395125 0.000000 24 H 5.853099 4.994606 3.375043 0.000000 25 H 4.475750 4.807215 4.966451 7.617036 0.000000 26 H 4.306998 3.414152 3.786805 7.161021 3.710199 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.817747 -0.855123 0.465520 2 6 0 -1.371245 -1.916140 -0.292251 3 6 0 0.832202 -0.838779 -0.759164 4 6 0 -0.625318 1.778025 -0.338092 5 6 0 -3.347102 -0.805627 0.157478 6 6 0 -0.629312 -0.752579 -0.415655 7 6 0 -1.303428 0.482771 -0.233193 8 6 0 -2.683870 0.449387 0.058819 9 7 0 -2.689612 -1.945275 -0.017236 10 8 0 -3.414136 1.555575 0.247936 11 8 0 3.665055 0.347550 1.595886 12 8 0 3.285194 1.147377 -0.766336 13 8 0 -1.203623 2.857595 -0.189067 14 8 0 3.920281 -1.369233 -0.367206 15 8 0 1.613096 -0.311274 0.349529 16 15 0 3.202354 -0.183426 0.147962 17 1 0 -5.137951 -1.896501 0.533675 18 1 0 -5.399720 -0.347512 -0.313115 19 1 0 -5.040693 -0.342077 1.408129 20 1 0 -0.893032 -2.885308 -0.420468 21 1 0 1.122321 -1.878657 -0.931406 22 1 0 1.068263 -0.262052 -1.661159 23 1 0 0.452880 1.773621 -0.559358 24 1 0 -2.800901 2.329775 0.143859 25 1 0 4.037750 -0.382703 2.117320 26 1 0 4.131045 1.187404 -1.242983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9969692 0.2436999 0.2094744 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.4964223072 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39612887 A.U. after 10 cycles Convg = 0.5164D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000448496 RMS 0.000100153 Step number 28 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.43D+00 RLast= 5.17D-02 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00116 0.00344 0.00413 0.00489 0.01243 Eigenvalues --- 0.01450 0.01699 0.01899 0.02011 0.02169 Eigenvalues --- 0.02313 0.02544 0.02912 0.04518 0.04860 Eigenvalues --- 0.05331 0.07319 0.07418 0.07559 0.07649 Eigenvalues --- 0.09055 0.11835 0.14053 0.14173 0.14440 Eigenvalues --- 0.15324 0.15971 0.16000 0.16034 0.16114 Eigenvalues --- 0.16236 0.16506 0.17445 0.20150 0.21258 Eigenvalues --- 0.21643 0.22079 0.23110 0.23770 0.24280 Eigenvalues --- 0.24999 0.25074 0.26440 0.27906 0.30824 Eigenvalues --- 0.33628 0.34261 0.34561 0.34682 0.34748 Eigenvalues --- 0.34914 0.35603 0.38570 0.40838 0.42766 Eigenvalues --- 0.43858 0.45348 0.46433 0.48930 0.51953 Eigenvalues --- 0.52886 0.54189 0.62461 0.76954 0.76988 Eigenvalues --- 0.78582 0.81966 0.89110 0.94156 0.99599 Eigenvalues --- 1.00499 1.013401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.219 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.54965 -1.38307 0.05678 -0.67658 0.23875 DIIS coeff's: 0.13405 0.03640 -0.06628 -0.68479 0.78843 DIIS coeff's: 0.00666 Cosine: 0.513 > 0.500 Length: 1.139 GDIIS step was calculated using 11 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01509052 RMS(Int)= 0.00008880 Iteration 2 RMS(Cart)= 0.00014380 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84097 -0.00015 0.00014 -0.00023 -0.00008 2.84088 R2 2.06287 -0.00004 0.00023 -0.00001 0.00022 2.06309 R3 2.07236 0.00007 -0.00041 0.00004 -0.00037 2.07199 R4 2.07133 0.00011 0.00004 0.00020 0.00024 2.07156 R5 2.61819 -0.00004 -0.00010 0.00025 0.00015 2.61834 R6 2.54558 0.00016 -0.00004 -0.00002 -0.00006 2.54552 R7 2.05660 0.00003 0.00014 -0.00006 0.00008 2.05668 R8 2.84179 0.00001 0.00009 0.00003 0.00012 2.84191 R9 2.74970 0.00002 0.00022 -0.00000 0.00021 2.74992 R10 2.06593 -0.00000 0.00010 -0.00008 0.00002 2.06595 R11 2.07176 -0.00000 -0.00019 0.00008 -0.00011 2.07165 R12 2.76993 0.00004 0.00024 -0.00012 0.00011 2.77004 R13 2.33143 0.00006 -0.00011 0.00012 0.00001 2.33145 R14 2.07998 0.00003 0.00002 -0.00010 -0.00008 2.07990 R15 2.68891 -0.00012 0.00051 -0.00059 -0.00009 2.68882 R16 2.50816 -0.00010 -0.00011 0.00005 -0.00006 2.50809 R17 2.68169 0.00010 0.00020 -0.00017 0.00003 2.68172 R18 2.66713 -0.00007 -0.00006 -0.00003 -0.00009 2.66704 R19 2.53019 0.00006 0.00034 -0.00016 0.00018 2.53037 R20 1.87671 0.00023 0.00002 0.00001 0.00004 1.87675 R21 3.04270 -0.00014 -0.00004 -0.00003 -0.00007 3.04263 R22 1.83611 0.00010 0.00017 -0.00006 0.00011 1.83623 R23 3.05519 -0.00013 -0.00039 -0.00009 -0.00048 3.05471 R24 1.83630 0.00013 0.00015 -0.00004 0.00011 1.83642 R25 2.79460 0.00006 -0.00010 -0.00004 -0.00014 2.79446 R26 3.03695 -0.00029 0.00133 -0.00034 0.00100 3.03794 A1 1.90831 -0.00013 0.00113 -0.00086 0.00030 1.90861 A2 1.93736 0.00004 -0.00037 0.00026 -0.00009 1.93727 A3 1.93882 0.00000 -0.00063 0.00039 -0.00022 1.93860 A4 1.90735 0.00010 0.00077 -0.00023 0.00058 1.90793 A5 1.91046 0.00012 -0.00159 0.00017 -0.00140 1.90905 A6 1.86084 -0.00012 0.00052 0.00029 0.00082 1.86166 A7 2.16572 0.00000 0.00003 0.00007 0.00012 2.16584 A8 2.09680 0.00002 -0.00021 0.00015 -0.00005 2.09675 A9 2.02066 -0.00002 0.00014 -0.00022 -0.00007 2.02059 A10 1.90365 -0.00001 0.00022 0.00006 0.00028 1.90393 A11 1.92668 -0.00001 -0.00057 -0.00024 -0.00080 1.92588 A12 1.94663 0.00002 0.00026 0.00017 0.00043 1.94705 A13 1.89912 -0.00002 -0.00037 -0.00025 -0.00061 1.89851 A14 1.89718 0.00001 0.00078 0.00029 0.00106 1.89825 A15 1.88979 0.00000 -0.00032 -0.00004 -0.00035 1.88943 A16 2.15046 0.00002 -0.00016 -0.00014 -0.00030 2.15016 A17 2.05333 0.00001 0.00039 -0.00009 0.00029 2.05363 A18 2.07939 -0.00003 -0.00023 0.00023 0.00000 2.07939 A19 2.09348 -0.00045 0.00032 -0.00046 -0.00013 2.09335 A20 2.07521 0.00036 -0.00029 0.00037 0.00009 2.07530 A21 2.11450 0.00009 -0.00005 0.00009 0.00004 2.11454 A22 2.08593 -0.00000 -0.00073 0.00009 -0.00064 2.08529 A23 2.05471 0.00002 0.00012 -0.00024 -0.00011 2.05460 A24 2.14235 -0.00001 0.00061 0.00013 0.00075 2.14310 A25 2.14157 -0.00000 0.00003 0.00008 0.00012 2.14169 A26 2.08081 0.00008 0.00012 -0.00020 -0.00008 2.08073 A27 2.06080 -0.00008 -0.00016 0.00012 -0.00004 2.06076 A28 2.08415 0.00007 0.00002 0.00007 0.00010 2.08425 A29 2.05407 -0.00038 -0.00005 -0.00028 -0.00033 2.05374 A30 2.14497 0.00032 0.00002 0.00021 0.00024 2.14520 A31 2.08647 -0.00009 0.00001 -0.00012 -0.00011 2.08637 A32 1.86761 0.00006 0.00006 0.00021 0.00027 1.86788 A33 1.92301 0.00004 0.00136 0.00032 0.00168 1.92469 A34 1.93468 0.00001 0.00088 0.00009 0.00096 1.93564 A35 2.05329 0.00020 0.00070 0.00033 0.00103 2.05432 A36 1.79505 0.00004 -0.00072 -0.00080 -0.00152 1.79353 A37 2.02438 0.00001 0.00122 -0.00020 0.00102 2.02539 A38 1.76973 -0.00004 -0.00020 0.00068 0.00048 1.77021 A39 2.02434 -0.00005 -0.00049 0.00068 0.00018 2.02453 A40 1.75899 -0.00000 -0.00028 0.00016 -0.00012 1.75887 A41 2.04878 0.00004 0.00026 -0.00052 -0.00026 2.04851 D1 -3.10859 -0.00004 0.01588 0.00020 0.01608 -3.09252 D2 0.03220 -0.00004 0.01362 0.00144 0.01505 0.04725 D3 1.06905 -0.00010 0.01433 0.00088 0.01521 1.08427 D4 -2.07334 -0.00010 0.01207 0.00211 0.01419 -2.05915 D5 -0.99825 0.00002 0.01429 0.00010 0.01439 -0.98387 D6 2.14254 0.00002 0.01203 0.00133 0.01336 2.15590 D7 -3.11513 0.00001 0.00100 0.00002 0.00102 -3.11411 D8 0.00596 0.00001 0.00109 -0.00034 0.00075 0.00672 D9 0.02473 -0.00002 0.00045 -0.00088 -0.00043 0.02429 D10 -3.13737 -0.00002 0.00054 -0.00124 -0.00070 -3.13807 D11 -0.00509 -0.00001 -0.00125 0.00040 -0.00087 -0.00595 D12 3.13818 0.00002 -0.00073 0.00126 0.00053 3.13871 D13 -2.02792 0.00001 -0.00268 0.00081 -0.00187 -2.02979 D14 1.13525 0.00002 -0.00277 0.00119 -0.00158 1.13367 D15 0.05784 -0.00002 -0.00334 0.00040 -0.00294 0.05490 D16 -3.06218 -0.00001 -0.00343 0.00078 -0.00265 -3.06482 D17 2.15958 -0.00001 -0.00395 0.00030 -0.00365 2.15594 D18 -0.96043 -0.00000 -0.00403 0.00068 -0.00335 -0.96378 D19 -3.04828 0.00008 0.02039 0.00154 0.02193 -3.02635 D20 1.13214 0.00010 0.02117 0.00195 0.02311 1.15526 D21 -0.92238 0.00010 0.02131 0.00197 0.02328 -0.89910 D22 3.13391 -0.00003 0.00161 -0.00144 0.00017 3.13408 D23 -0.00594 -0.00002 0.00250 -0.00147 0.00102 -0.00492 D24 -0.00950 -0.00006 0.00358 -0.00266 0.00092 -0.00858 D25 3.13384 -0.00004 0.00447 -0.00269 0.00177 3.13561 D26 -3.13965 -0.00001 -0.00058 0.00019 -0.00042 -3.14007 D27 -0.00064 -0.00000 0.00011 -0.00035 -0.00025 -0.00090 D28 0.00276 -0.00001 0.00170 -0.00107 0.00063 0.00339 D29 -3.14142 -0.00000 0.00239 -0.00161 0.00080 -3.14062 D30 -3.14024 0.00001 0.00216 -0.00093 0.00118 -3.13906 D31 0.00054 0.00001 -0.00018 0.00032 0.00014 0.00068 D32 3.14098 0.00000 0.00135 -0.00046 0.00090 -3.14131 D33 -0.00235 -0.00001 0.00048 -0.00042 0.00006 -0.00229 D34 -0.02183 0.00000 0.00142 -0.00083 0.00060 -0.02123 D35 3.11803 -0.00001 0.00055 -0.00079 -0.00024 3.11780 D36 3.13820 -0.00000 -0.00263 0.00112 -0.00152 3.13669 D37 -0.00067 -0.00000 -0.00338 0.00169 -0.00169 -0.00235 D38 -0.00172 0.00001 -0.00180 0.00109 -0.00071 -0.00243 D39 -3.14059 0.00001 -0.00254 0.00166 -0.00088 -3.14147 D40 -3.14122 0.00004 0.00006 0.00089 0.00094 -3.14028 D41 -0.00230 0.00004 0.00078 0.00033 0.00111 -0.00119 D42 -2.69605 -0.00010 -0.01945 -0.00620 -0.02564 -2.72170 D43 -0.46774 -0.00013 -0.01985 -0.00609 -0.02594 -0.49368 D44 1.77218 -0.00010 -0.01888 -0.00636 -0.02525 1.74694 D45 1.67882 -0.00007 -0.00961 -0.00405 -0.01366 1.66516 D46 -0.54952 -0.00008 -0.01029 -0.00360 -0.01389 -0.56341 D47 -2.78111 -0.00009 -0.01010 -0.00348 -0.01358 -2.79469 D48 -3.09113 0.00006 -0.00029 -0.00163 -0.00192 -3.09305 D49 1.34857 0.00003 0.00059 -0.00101 -0.00042 1.34816 D50 -0.86697 0.00007 0.00129 -0.00168 -0.00039 -0.86735 Item Value Threshold Converged? Maximum Force 0.000448 0.002500 YES RMS Force 0.000100 0.001667 YES Maximum Displacement 0.070808 0.010000 NO RMS Displacement 0.015105 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.684782 0.000000 3 C 5.781143 2.496433 0.000000 4 C 5.015318 3.769138 3.025949 0.000000 5 C 1.503331 2.310608 4.278781 3.785341 0.000000 6 C 4.281321 1.385565 1.503874 2.531945 2.778082 7 C 3.824597 2.400598 2.566535 1.465842 2.447271 8 C 2.533715 2.727838 3.833235 2.481978 1.422862 9 N 2.439350 1.347030 3.765149 4.269461 1.327225 10 O 2.797427 4.064149 4.978545 2.858598 2.363686 11 O 8.643883 5.841693 3.871484 4.907601 7.252486 12 O 8.415732 5.589028 3.157110 3.947067 6.956049 13 O 5.221783 4.777669 4.259445 1.233748 4.257964 14 O 8.805588 5.338514 3.159257 5.513892 7.319608 15 O 6.455775 3.449597 1.455193 3.138662 4.989524 16 P 8.054869 4.917639 2.622436 4.312095 6.579430 17 H 1.091742 3.856755 6.199765 5.884285 2.130683 18 H 1.096449 4.319644 6.266865 5.232040 2.154877 19 H 1.096223 4.342415 6.279561 5.193772 2.155650 20 H 4.506624 1.088350 2.697347 4.671941 3.268170 21 H 6.186074 2.572897 1.093256 4.097069 4.722451 22 H 6.286694 3.248591 1.096270 2.967198 4.806264 23 H 5.978255 4.125219 2.649047 1.100635 4.648428 24 H 3.782958 4.501661 4.905950 2.296199 3.182672 25 H 9.015690 6.114715 4.323505 5.679467 7.646926 26 H 9.319921 6.392515 3.909166 4.838793 7.850861 6 7 8 9 10 6 C 0.000000 7 C 1.419107 0.000000 8 C 2.427095 1.411336 0.000000 9 N 2.413851 2.804277 2.395832 0.000000 10 O 3.677526 2.416281 1.339013 3.584726 0.000000 11 O 4.868962 5.291556 6.529970 6.951669 7.300515 12 O 4.353909 4.641423 6.039302 6.759276 6.754477 13 O 3.662593 2.377202 2.837234 5.030203 2.602225 14 O 4.597909 5.541512 6.865238 6.662875 7.917344 15 O 2.410492 3.078693 4.374020 4.618364 5.364192 16 P 3.914578 4.563008 5.915010 6.157934 6.832373 17 H 4.747789 4.577472 3.427884 2.510700 3.868313 18 H 4.788653 4.184098 2.860241 3.155003 2.817622 19 H 4.790676 4.160233 2.823015 3.186811 2.744195 20 H 2.149051 3.398192 3.815251 2.067319 5.150111 21 H 2.144775 3.456631 4.569723 3.919005 5.810621 22 H 2.162178 2.869147 4.190071 4.432731 5.202811 23 H 2.752475 2.204137 3.460532 4.899344 3.956584 24 H 3.812366 2.408079 1.886221 4.279731 0.993133 25 H 5.315687 5.887682 7.068791 7.227208 7.910969 26 H 5.201713 5.549326 6.952849 7.603247 7.665662 11 12 13 14 15 11 O 0.000000 12 O 2.520960 0.000000 13 O 5.747414 4.795471 0.000000 14 O 2.621080 2.625886 6.626707 0.000000 15 O 2.490440 2.483777 4.274294 2.637623 0.000000 16 P 1.610088 1.616484 5.345457 1.478762 1.607609 17 H 9.146792 9.033146 6.212368 9.135421 6.935826 18 H 9.292719 8.802503 5.289525 9.383787 7.046762 19 H 8.737169 8.706678 5.236098 9.206930 6.738727 20 H 5.951038 5.821653 5.755929 5.073014 3.675186 21 H 4.226379 3.738606 5.329547 2.915500 2.082533 22 H 4.207101 2.773180 4.134754 3.305937 2.084605 23 H 4.110146 2.869506 2.013953 4.662381 2.554367 24 H 6.907895 6.228812 1.714903 7.680553 5.148802 25 H 0.971689 3.353890 6.561632 2.683871 2.991431 26 H 2.989296 0.971789 5.640010 2.714753 3.337594 16 17 18 19 20 16 P 0.000000 17 H 8.525121 0.000000 18 H 8.615213 1.784944 0.000000 19 H 8.340164 1.785470 1.758776 0.000000 20 H 4.952034 4.462446 5.167766 5.202094 0.000000 21 H 2.903977 6.428673 6.724653 6.768887 2.307815 22 H 2.791657 6.784779 6.607702 6.835914 3.499945 23 H 3.428681 6.776763 6.234653 6.202090 4.852069 24 H 6.495146 4.844433 3.769353 3.697640 5.582113 25 H 2.149633 9.426138 9.741423 9.102760 6.086279 26 H 2.162959 9.919053 9.679769 9.645680 6.535693 21 22 23 24 25 21 H 0.000000 22 H 1.774242 0.000000 23 H 3.733661 2.399553 0.000000 24 H 5.853905 4.998540 3.375519 0.000000 25 H 4.472910 4.797262 4.949560 7.602390 0.000000 26 H 4.333458 3.416672 3.746231 7.120385 3.714406 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.821322 -0.838844 0.462951 2 6 0 -1.379473 -1.920166 -0.286741 3 6 0 0.830643 -0.856723 -0.752199 4 6 0 -0.613692 1.769988 -0.339090 5 6 0 -3.350062 -0.798124 0.156777 6 6 0 -0.630877 -0.760878 -0.411008 7 6 0 -1.298626 0.478444 -0.231965 8 6 0 -2.679668 0.452998 0.057767 9 7 0 -2.698591 -1.941660 -0.014795 10 8 0 -3.404412 1.563303 0.244645 11 8 0 3.666094 0.344854 1.594035 12 8 0 3.262753 1.156270 -0.758445 13 8 0 -1.186822 2.852693 -0.192783 14 8 0 3.928273 -1.355975 -0.382959 15 8 0 1.613446 -0.329675 0.355513 16 15 0 3.200472 -0.182271 0.145684 17 1 0 -5.144573 -1.878158 0.548014 18 1 0 -5.400410 -0.342206 -0.324582 19 1 0 -5.044213 -0.310909 1.397462 20 1 0 -0.906459 -2.892185 -0.413002 21 1 0 1.114440 -1.899241 -0.919007 22 1 0 1.071338 -0.286297 -1.656902 23 1 0 0.464462 1.759857 -0.560175 24 1 0 -2.787306 2.334354 0.139890 25 1 0 4.029636 -0.388090 2.118258 26 1 0 4.109952 1.216628 -1.230658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9984997 0.2440348 0.2097243 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.8541667066 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39613582 A.U. after 11 cycles Convg = 0.8816D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000636458 RMS 0.000108579 Step number 29 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.74D+00 RLast= 7.40D-02 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00110 0.00275 0.00408 0.00483 0.01219 Eigenvalues --- 0.01445 0.01705 0.01898 0.02011 0.02161 Eigenvalues --- 0.02262 0.02599 0.02799 0.04497 0.04839 Eigenvalues --- 0.05325 0.07206 0.07325 0.07570 0.07660 Eigenvalues --- 0.09111 0.11832 0.14005 0.14165 0.14447 Eigenvalues --- 0.15263 0.15926 0.15996 0.16016 0.16124 Eigenvalues --- 0.16245 0.16464 0.17445 0.19794 0.20304 Eigenvalues --- 0.21639 0.22097 0.23115 0.23692 0.24278 Eigenvalues --- 0.24847 0.25009 0.25451 0.27892 0.29474 Eigenvalues --- 0.33536 0.34260 0.34553 0.34665 0.34748 Eigenvalues --- 0.34826 0.35010 0.37595 0.40840 0.42738 Eigenvalues --- 0.43926 0.45081 0.46164 0.49064 0.51998 Eigenvalues --- 0.53022 0.54429 0.63128 0.76599 0.76969 Eigenvalues --- 0.77952 0.80500 0.88570 0.97349 0.99503 Eigenvalues --- 1.00234 1.010951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.99049 -2.66687 1.67638 Cosine: 0.938 > 0.500 Length: 1.157 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01893643 RMS(Int)= 0.00026486 Iteration 2 RMS(Cart)= 0.00029044 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84088 -0.00011 -0.00076 0.00021 -0.00055 2.84033 R2 2.06309 -0.00011 -0.00011 -0.00023 -0.00035 2.06275 R3 2.07199 0.00021 0.00011 0.00000 0.00011 2.07210 R4 2.07156 -0.00001 0.00065 0.00002 0.00067 2.07223 R5 2.61834 -0.00006 -0.00019 -0.00012 -0.00031 2.61802 R6 2.54552 0.00018 0.00077 -0.00010 0.00067 2.54619 R7 2.05668 0.00000 -0.00002 0.00005 0.00002 2.05670 R8 2.84191 0.00000 -0.00013 0.00028 0.00015 2.84206 R9 2.74992 -0.00006 -0.00017 0.00011 -0.00006 2.74985 R10 2.06595 -0.00001 -0.00009 0.00003 -0.00006 2.06589 R11 2.07165 0.00002 0.00006 -0.00007 -0.00001 2.07163 R12 2.77004 0.00006 -0.00003 0.00016 0.00014 2.77018 R13 2.33145 0.00009 0.00008 0.00005 0.00013 2.33157 R14 2.07990 0.00002 0.00012 -0.00006 0.00006 2.07995 R15 2.68882 -0.00008 0.00019 0.00000 0.00019 2.68901 R16 2.50809 -0.00008 -0.00066 0.00022 -0.00044 2.50765 R17 2.68172 0.00010 0.00040 0.00015 0.00054 2.68227 R18 2.66704 -0.00005 -0.00086 0.00032 -0.00054 2.66650 R19 2.53037 -0.00003 0.00013 -0.00010 0.00002 2.53039 R20 1.87675 0.00020 0.00045 -0.00012 0.00034 1.87709 R21 3.04263 -0.00010 -0.00060 0.00040 -0.00019 3.04243 R22 1.83623 0.00005 0.00011 0.00001 0.00012 1.83635 R23 3.05471 -0.00003 -0.00038 0.00034 -0.00004 3.05468 R24 1.83642 0.00009 0.00022 -0.00001 0.00021 1.83662 R25 2.79446 0.00005 0.00021 -0.00018 0.00003 2.79449 R26 3.03794 -0.00064 -0.00154 0.00063 -0.00091 3.03703 A1 1.90861 -0.00019 -0.00022 -0.00006 -0.00028 1.90833 A2 1.93727 0.00011 0.00015 0.00046 0.00061 1.93788 A3 1.93860 -0.00001 -0.00058 -0.00017 -0.00075 1.93785 A4 1.90793 0.00001 0.00187 0.00059 0.00246 1.91039 A5 1.90905 0.00026 0.00093 -0.00009 0.00083 1.90989 A6 1.86166 -0.00018 -0.00211 -0.00073 -0.00284 1.85881 A7 2.16584 0.00001 0.00026 0.00002 0.00028 2.16612 A8 2.09675 0.00002 0.00028 -0.00027 0.00001 2.09676 A9 2.02059 -0.00003 -0.00055 0.00025 -0.00030 2.02030 A10 1.90393 0.00000 -0.00024 0.00036 0.00011 1.90404 A11 1.92588 0.00004 0.00003 0.00005 0.00008 1.92596 A12 1.94705 -0.00002 0.00004 0.00004 0.00008 1.94713 A13 1.89851 -0.00003 -0.00031 -0.00038 -0.00069 1.89782 A14 1.89825 -0.00000 0.00048 0.00006 0.00053 1.89878 A15 1.88943 0.00001 0.00001 -0.00014 -0.00013 1.88931 A16 2.15016 0.00007 -0.00043 0.00033 -0.00009 2.15007 A17 2.05363 -0.00001 0.00027 0.00015 0.00042 2.05405 A18 2.07939 -0.00006 0.00015 -0.00048 -0.00033 2.07906 A19 2.09335 -0.00041 -0.00268 0.00038 -0.00230 2.09105 A20 2.07530 0.00035 0.00221 -0.00020 0.00201 2.07731 A21 2.11454 0.00006 0.00047 -0.00017 0.00029 2.11483 A22 2.08529 0.00002 0.00015 -0.00047 -0.00032 2.08497 A23 2.05460 0.00003 0.00025 -0.00002 0.00023 2.05483 A24 2.14310 -0.00005 -0.00040 0.00050 0.00010 2.14320 A25 2.14169 0.00002 0.00064 0.00013 0.00077 2.14246 A26 2.08073 0.00007 -0.00001 -0.00013 -0.00013 2.08060 A27 2.06076 -0.00008 -0.00063 -0.00001 -0.00064 2.06013 A28 2.08425 0.00008 0.00049 0.00000 0.00049 2.08474 A29 2.05374 -0.00030 -0.00177 0.00024 -0.00152 2.05221 A30 2.14520 0.00023 0.00128 -0.00024 0.00103 2.14623 A31 2.08637 -0.00008 -0.00084 0.00018 -0.00066 2.08571 A32 1.86788 -0.00005 0.00002 -0.00054 -0.00052 1.86736 A33 1.92469 -0.00000 0.00014 0.00008 0.00022 1.92491 A34 1.93564 -0.00000 -0.00022 0.00086 0.00064 1.93628 A35 2.05432 0.00002 0.00175 -0.00119 0.00055 2.05488 A36 1.79353 -0.00003 0.00056 -0.00062 -0.00007 1.79346 A37 2.02539 -0.00001 -0.00021 0.00007 -0.00015 2.02525 A38 1.77021 0.00006 -0.00014 0.00053 0.00039 1.77060 A39 2.02453 0.00004 -0.00090 0.00106 0.00017 2.02469 A40 1.75887 -0.00001 0.00018 -0.00065 -0.00047 1.75840 A41 2.04851 -0.00004 0.00063 -0.00053 0.00010 2.04861 D1 -3.09252 -0.00016 -0.00812 -0.03531 -0.04343 -3.13595 D2 0.04725 -0.00013 -0.00826 -0.03531 -0.04357 0.00368 D3 1.08427 -0.00012 -0.01040 -0.03631 -0.04670 1.03756 D4 -2.05915 -0.00008 -0.01054 -0.03631 -0.04685 -2.10600 D5 -0.98387 0.00004 -0.00748 -0.03558 -0.04306 -1.02693 D6 2.15590 0.00007 -0.00762 -0.03558 -0.04320 2.11270 D7 -3.11411 -0.00003 0.00026 -0.00106 -0.00080 -3.11491 D8 0.00672 -0.00002 0.00036 -0.00085 -0.00049 0.00623 D9 0.02429 0.00000 -0.00198 0.00156 -0.00043 0.02387 D10 -3.13807 0.00001 -0.00188 0.00177 -0.00011 -3.13818 D11 -0.00595 0.00003 -0.00004 0.00049 0.00045 -0.00551 D12 3.13871 -0.00000 0.00211 -0.00202 0.00008 3.13879 D13 -2.02979 0.00001 0.00199 0.00202 0.00401 -2.02578 D14 1.13367 0.00001 0.00187 0.00180 0.00367 1.13735 D15 0.05490 0.00001 0.00147 0.00181 0.00328 0.05818 D16 -3.06482 0.00000 0.00135 0.00159 0.00294 -3.06188 D17 2.15594 0.00002 0.00153 0.00169 0.00322 2.15916 D18 -0.96378 0.00002 0.00141 0.00148 0.00289 -0.96090 D19 -3.02635 0.00005 0.00547 0.01374 0.01922 -3.00713 D20 1.15526 0.00002 0.00577 0.01370 0.01947 1.17473 D21 -0.89910 0.00003 0.00567 0.01405 0.01971 -0.87938 D22 3.13408 -0.00001 -0.00437 0.00167 -0.00270 3.13138 D23 -0.00492 -0.00000 -0.00393 0.00126 -0.00267 -0.00759 D24 -0.00858 -0.00007 -0.00515 0.00130 -0.00384 -0.01242 D25 3.13561 -0.00006 -0.00471 0.00089 -0.00382 3.13180 D26 -3.14007 0.00001 -0.00125 0.00021 -0.00103 -3.14110 D27 -0.00090 0.00001 -0.00105 0.00088 -0.00017 -0.00107 D28 0.00339 -0.00002 -0.00110 0.00021 -0.00089 0.00250 D29 -3.14062 -0.00003 -0.00091 0.00088 -0.00003 -3.14065 D30 -3.13906 -0.00004 0.00056 -0.00015 0.00041 -3.13865 D31 0.00068 -0.00001 0.00041 -0.00015 0.00026 0.00094 D32 -3.14131 0.00001 -0.00059 0.00045 -0.00014 -3.14145 D33 -0.00229 -0.00000 -0.00102 0.00086 -0.00017 -0.00245 D34 -0.02123 0.00001 -0.00047 0.00066 0.00019 -0.02105 D35 3.11780 0.00000 -0.00090 0.00106 0.00016 3.11795 D36 3.13669 0.00002 0.00097 -0.00018 0.00079 3.13748 D37 -0.00235 0.00003 0.00077 -0.00088 -0.00012 -0.00247 D38 -0.00243 0.00002 0.00138 -0.00057 0.00082 -0.00161 D39 -3.14147 0.00003 0.00118 -0.00127 -0.00009 -3.14156 D40 -3.14028 0.00003 0.00313 -0.00178 0.00135 -3.13893 D41 -0.00119 0.00002 0.00333 -0.00109 0.00224 0.00105 D42 -2.72170 -0.00007 0.00315 -0.00671 -0.00356 -2.72526 D43 -0.49368 -0.00005 0.00228 -0.00578 -0.00350 -0.49717 D44 1.74694 -0.00006 0.00285 -0.00600 -0.00315 1.74378 D45 1.66516 -0.00005 0.00036 -0.00934 -0.00898 1.65617 D46 -0.56341 -0.00004 0.00079 -0.00964 -0.00885 -0.57226 D47 -2.79469 0.00000 0.00040 -0.00913 -0.00873 -2.80342 D48 -3.09305 0.00007 0.00416 -0.00382 0.00034 -3.09271 D49 1.34816 0.00009 0.00357 -0.00313 0.00044 1.34859 D50 -0.86735 0.00008 0.00418 -0.00365 0.00053 -0.86682 Item Value Threshold Converged? Maximum Force 0.000636 0.002500 YES RMS Force 0.000109 0.001667 YES Maximum Displacement 0.071751 0.010000 NO RMS Displacement 0.018948 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685356 0.000000 3 C 5.780731 2.496128 0.000000 4 C 5.013130 3.769709 3.027397 0.000000 5 C 1.503038 2.310271 4.278553 3.785453 0.000000 6 C 4.280773 1.385399 1.503951 2.532795 2.777797 7 C 3.823244 2.400869 2.566922 1.465915 2.447463 8 C 2.531858 2.727402 3.832980 2.481698 1.422961 9 N 2.440331 1.347385 3.765382 4.270284 1.326990 10 O 2.792604 4.063620 4.979248 2.859389 2.362694 11 O 8.641627 5.842047 3.871554 4.905603 7.251384 12 O 8.393174 5.582542 3.156877 3.913680 6.936553 13 O 5.218541 4.778008 4.260939 1.233814 4.257802 14 O 8.814499 5.351914 3.159311 5.501683 7.327447 15 O 6.454530 3.447671 1.455160 3.143993 4.989024 16 P 8.051964 4.920484 2.622426 4.300584 6.577269 17 H 1.091559 3.858212 6.200391 5.883492 2.130083 18 H 1.096509 4.331695 6.267971 5.209719 2.155099 19 H 1.096579 4.331908 6.276486 5.207193 2.155125 20 H 4.507752 1.088361 2.696862 4.672631 3.267807 21 H 6.186070 2.572675 1.093223 4.098316 4.722038 22 H 6.286744 3.249378 1.096262 2.966645 4.806611 23 H 5.976724 4.126554 2.651578 1.100664 4.648939 24 H 3.778447 4.501645 4.907298 2.297062 3.181996 25 H 9.021402 6.118531 4.322369 5.681976 7.652428 26 H 9.300457 6.392803 3.913210 4.802039 7.834803 6 7 8 9 10 6 C 0.000000 7 C 1.419395 0.000000 8 C 2.426632 1.411049 0.000000 9 N 2.414198 2.805046 2.395914 0.000000 10 O 3.677652 2.416714 1.339025 3.583949 0.000000 11 O 4.868687 5.289995 6.528240 6.951930 7.299368 12 O 4.342304 4.616976 6.013298 6.748397 6.723889 13 O 3.663310 2.377265 2.836930 5.030645 2.603048 14 O 4.602145 5.538715 6.865599 6.676864 7.914956 15 O 2.410628 3.080919 4.375114 4.617123 5.367159 16 P 3.913242 4.556275 5.908948 6.160010 6.824954 17 H 4.748359 4.577317 3.426831 2.511666 3.864366 18 H 4.788579 4.170535 2.840367 3.171531 2.777087 19 H 4.788337 4.168035 2.836301 3.173715 2.769915 20 H 2.148919 3.398469 3.814828 2.067451 5.149565 21 H 2.144873 3.456938 4.569277 3.919109 5.810867 22 H 2.162296 2.868572 4.189454 4.434084 5.203018 23 H 2.754052 2.204501 3.460450 4.900833 3.957400 24 H 3.812976 2.408581 1.886013 4.279500 0.993312 25 H 5.318299 5.891095 7.073696 7.232701 7.917336 26 H 5.194364 5.525724 6.927526 7.598495 7.632941 11 12 13 14 15 11 O 0.000000 12 O 2.520798 0.000000 13 O 5.746732 4.757837 0.000000 14 O 2.620887 2.626019 6.612804 0.000000 15 O 2.490384 2.482908 4.280827 2.637300 0.000000 16 P 1.609986 1.616465 5.333355 1.478778 1.607128 17 H 9.160124 9.018256 6.210365 9.154919 6.942820 18 H 9.278365 8.768751 5.257015 9.389337 7.040143 19 H 8.729210 8.684948 5.256509 9.208968 6.733369 20 H 5.952252 5.823481 5.756403 5.092678 3.671989 21 H 4.229896 3.750851 5.330743 2.927866 2.081980 22 H 4.204063 2.770514 4.133854 3.290758 2.084956 23 H 4.105660 2.834775 2.013840 4.644469 2.559814 24 H 6.907556 6.195175 1.715730 7.674189 5.153713 25 H 0.971753 3.354510 6.566624 2.684580 2.990070 26 H 2.985311 0.971900 5.595206 2.717657 3.338369 16 17 18 19 20 16 P 0.000000 17 H 8.532865 0.000000 18 H 8.604748 1.786402 0.000000 19 H 8.332910 1.786138 1.757245 0.000000 20 H 4.958832 4.464563 5.186442 5.186884 0.000000 21 H 2.912609 6.429208 6.732488 6.761337 2.307456 22 H 2.784297 6.780736 6.608921 6.838753 3.501065 23 H 3.414028 6.776876 6.216953 6.212289 4.853641 24 H 6.486291 4.840972 3.729041 3.722896 5.582163 25 H 2.149736 9.449585 9.736559 9.100039 6.089427 26 H 2.163455 9.907626 9.649330 9.626167 6.546678 21 22 23 24 25 21 H 0.000000 22 H 1.774126 0.000000 23 H 3.736127 2.400655 0.000000 24 H 5.854826 4.998571 3.376344 0.000000 25 H 4.473731 4.791220 4.947539 7.609325 0.000000 26 H 4.353360 3.415883 3.708042 7.082330 3.712487 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.821418 -0.827282 0.463528 2 6 0 -1.383377 -1.923047 -0.285486 3 6 0 0.830372 -0.867465 -0.749941 4 6 0 -0.606496 1.765352 -0.339065 5 6 0 -3.350338 -0.794916 0.156933 6 6 0 -0.631151 -0.766330 -0.409954 7 6 0 -1.294941 0.475594 -0.231939 8 6 0 -2.675967 0.454089 0.056792 9 7 0 -2.702936 -1.940638 -0.013640 10 8 0 -3.398871 1.565708 0.243077 11 8 0 3.666908 0.331318 1.596527 12 8 0 3.240786 1.171091 -0.741769 13 8 0 -1.177550 2.849690 -0.196223 14 8 0 3.935224 -1.338987 -0.405256 15 8 0 1.614412 -0.347326 0.360116 16 15 0 3.198160 -0.180525 0.143824 17 1 0 -5.159051 -1.864437 0.506125 18 1 0 -5.394475 -0.287668 -0.299855 19 1 0 -5.035068 -0.334575 1.419603 20 1 0 -0.913392 -2.896633 -0.411081 21 1 0 1.110049 -1.910699 -0.918995 22 1 0 1.074424 -0.295946 -1.653044 23 1 0 0.472554 1.752673 -0.555751 24 1 0 -2.780251 2.335528 0.136520 25 1 0 4.038490 -0.405501 2.109681 26 1 0 4.087502 1.251679 -1.212053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9993515 0.2443760 0.2099963 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1264.2293008950 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39614982 A.U. after 10 cycles Convg = 0.7604D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000394001 RMS 0.000048384 Step number 30 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 1.16D-01 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00118 0.00256 0.00412 0.00479 0.01188 Eigenvalues --- 0.01440 0.01698 0.01896 0.02007 0.02158 Eigenvalues --- 0.02226 0.02577 0.02842 0.04451 0.04852 Eigenvalues --- 0.05330 0.07226 0.07320 0.07503 0.07603 Eigenvalues --- 0.09112 0.11822 0.14040 0.14154 0.14442 Eigenvalues --- 0.15173 0.15870 0.15984 0.16015 0.16121 Eigenvalues --- 0.16277 0.16453 0.17248 0.19801 0.20294 Eigenvalues --- 0.21672 0.22165 0.22924 0.23384 0.24301 Eigenvalues --- 0.24323 0.24998 0.25389 0.27951 0.29871 Eigenvalues --- 0.33532 0.34271 0.34508 0.34660 0.34729 Eigenvalues --- 0.34783 0.34932 0.37465 0.40894 0.42697 Eigenvalues --- 0.43850 0.44913 0.46728 0.48892 0.52023 Eigenvalues --- 0.53087 0.54173 0.63196 0.75485 0.76967 Eigenvalues --- 0.77406 0.79537 0.88558 0.97015 0.99323 Eigenvalues --- 0.99789 1.010081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.09903 0.14304 -0.82602 0.79858 -0.60638 DIIS coeff's: 0.41344 0.01060 -0.04335 0.03930 0.00561 DIIS coeff's: -0.55247 0.46755 0.05105 Cosine: 0.642 > 0.500 Length: 1.777 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00431122 RMS(Int)= 0.00002410 Iteration 2 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84033 0.00004 0.00010 0.00006 0.00016 2.84049 R2 2.06275 -0.00001 0.00005 0.00002 0.00008 2.06283 R3 2.07210 0.00003 0.00005 -0.00000 0.00005 2.07215 R4 2.07223 -0.00006 -0.00022 -0.00004 -0.00026 2.07198 R5 2.61802 -0.00001 -0.00004 -0.00003 -0.00007 2.61796 R6 2.54619 0.00001 0.00004 -0.00002 0.00001 2.54620 R7 2.05670 -0.00001 -0.00005 0.00003 -0.00002 2.05668 R8 2.84206 -0.00004 -0.00010 0.00001 -0.00008 2.84197 R9 2.74985 0.00002 -0.00008 0.00008 -0.00000 2.74985 R10 2.06589 -0.00001 -0.00003 0.00000 -0.00003 2.06586 R11 2.07163 0.00001 0.00004 -0.00000 0.00003 2.07167 R12 2.77018 -0.00005 -0.00002 -0.00003 -0.00005 2.77013 R13 2.33157 0.00003 0.00001 0.00004 0.00005 2.33162 R14 2.07995 -0.00000 0.00001 -0.00003 -0.00002 2.07993 R15 2.68901 0.00007 0.00032 -0.00016 0.00016 2.68917 R16 2.50765 -0.00004 -0.00010 0.00002 -0.00008 2.50757 R17 2.68227 -0.00004 -0.00009 0.00008 -0.00001 2.68226 R18 2.66650 -0.00001 -0.00005 0.00011 0.00006 2.66656 R19 2.53039 0.00002 0.00005 -0.00002 0.00003 2.53042 R20 1.87709 0.00008 0.00004 0.00010 0.00013 1.87722 R21 3.04243 -0.00001 -0.00014 0.00005 -0.00009 3.04234 R22 1.83635 -0.00001 -0.00002 0.00003 0.00000 1.83635 R23 3.05468 0.00005 -0.00019 0.00010 -0.00009 3.05459 R24 1.83662 -0.00001 -0.00001 0.00001 0.00000 1.83662 R25 2.79449 0.00001 0.00002 -0.00001 0.00000 2.79449 R26 3.03703 -0.00039 -0.00036 -0.00024 -0.00061 3.03642 A1 1.90833 -0.00000 0.00020 -0.00002 0.00018 1.90850 A2 1.93788 0.00000 -0.00009 -0.00024 -0.00033 1.93755 A3 1.93785 -0.00001 0.00013 -0.00003 0.00011 1.93795 A4 1.91039 -0.00003 -0.00083 -0.00002 -0.00085 1.90955 A5 1.90989 0.00003 0.00018 0.00005 0.00023 1.91011 A6 1.85881 0.00002 0.00038 0.00028 0.00066 1.85948 A7 2.16612 0.00000 0.00003 -0.00008 -0.00005 2.16608 A8 2.09676 0.00001 0.00005 0.00005 0.00010 2.09686 A9 2.02030 -0.00001 -0.00009 0.00003 -0.00005 2.02024 A10 1.90404 -0.00001 -0.00007 0.00006 -0.00001 1.90404 A11 1.92596 0.00000 0.00010 0.00001 0.00011 1.92607 A12 1.94713 -0.00002 -0.00014 -0.00011 -0.00025 1.94688 A13 1.89782 0.00001 0.00004 -0.00001 0.00003 1.89785 A14 1.89878 0.00002 0.00010 0.00001 0.00011 1.89889 A15 1.88931 0.00000 -0.00002 0.00003 0.00001 1.88932 A16 2.15007 -0.00004 -0.00003 -0.00009 -0.00012 2.14995 A17 2.05405 0.00001 -0.00003 0.00004 0.00001 2.05406 A18 2.07906 0.00004 0.00006 0.00005 0.00011 2.07917 A19 2.09105 0.00008 0.00038 0.00004 0.00042 2.09147 A20 2.07731 -0.00007 -0.00035 -0.00004 -0.00039 2.07691 A21 2.11483 -0.00001 -0.00002 -0.00001 -0.00003 2.11480 A22 2.08497 0.00004 0.00008 0.00005 0.00013 2.08509 A23 2.05483 -0.00000 0.00005 -0.00006 -0.00002 2.05481 A24 2.14320 -0.00004 -0.00013 0.00001 -0.00011 2.14309 A25 2.14246 -0.00002 -0.00010 -0.00004 -0.00015 2.14231 A26 2.08060 -0.00001 0.00010 -0.00006 0.00004 2.08064 A27 2.06013 0.00002 0.00000 0.00010 0.00011 2.06023 A28 2.08474 -0.00002 -0.00004 -0.00009 -0.00013 2.08461 A29 2.05221 0.00009 0.00036 -0.00003 0.00033 2.05254 A30 2.14623 -0.00007 -0.00033 0.00013 -0.00020 2.14603 A31 2.08571 0.00001 -0.00002 0.00014 0.00011 2.08582 A32 1.86736 0.00003 0.00005 0.00009 0.00014 1.86750 A33 1.92491 -0.00001 0.00030 0.00002 0.00032 1.92523 A34 1.93628 -0.00000 -0.00003 0.00016 0.00014 1.93642 A35 2.05488 0.00001 0.00027 -0.00017 0.00010 2.05498 A36 1.79346 -0.00007 -0.00059 -0.00013 -0.00072 1.79274 A37 2.02525 -0.00001 0.00015 0.00006 0.00021 2.02546 A38 1.77060 0.00008 0.00041 0.00016 0.00057 1.77117 A39 2.02469 0.00003 0.00010 0.00013 0.00022 2.02492 A40 1.75840 0.00003 0.00019 0.00004 0.00023 1.75862 A41 2.04861 -0.00006 -0.00025 -0.00025 -0.00051 2.04810 D1 -3.13595 -0.00004 0.01252 -0.00053 0.01198 -3.12396 D2 0.00368 -0.00002 0.01298 -0.00074 0.01224 0.01592 D3 1.03756 0.00000 0.01347 -0.00034 0.01313 1.05070 D4 -2.10600 0.00001 0.01394 -0.00055 0.01339 -2.09261 D5 -1.02693 -0.00001 0.01296 -0.00051 0.01245 -1.01448 D6 2.11270 -0.00000 0.01343 -0.00072 0.01271 2.12541 D7 -3.11491 0.00000 -0.00006 0.00003 -0.00003 -3.11494 D8 0.00623 0.00000 -0.00013 0.00007 -0.00006 0.00617 D9 0.02387 -0.00000 -0.00030 -0.00001 -0.00031 0.02356 D10 -3.13818 -0.00000 -0.00037 0.00003 -0.00034 -3.13852 D11 -0.00551 0.00000 0.00019 -0.00002 0.00018 -0.00533 D12 3.13879 0.00001 0.00042 0.00002 0.00044 3.13923 D13 -2.02578 -0.00000 0.00088 -0.00090 -0.00002 -2.02580 D14 1.13735 -0.00000 0.00095 -0.00094 0.00001 1.13736 D15 0.05818 0.00000 0.00095 -0.00086 0.00008 0.05826 D16 -3.06188 0.00000 0.00101 -0.00090 0.00011 -3.06177 D17 2.15916 -0.00000 0.00089 -0.00088 0.00001 2.15917 D18 -0.96090 -0.00001 0.00096 -0.00092 0.00004 -0.96086 D19 -3.00713 -0.00002 0.00071 -0.00070 0.00001 -3.00712 D20 1.17473 -0.00003 0.00061 -0.00075 -0.00014 1.17459 D21 -0.87938 -0.00005 0.00056 -0.00079 -0.00023 -0.87962 D22 3.13138 0.00000 -0.00110 0.00008 -0.00102 3.13036 D23 -0.00759 0.00000 -0.00087 -0.00013 -0.00100 -0.00859 D24 -0.01242 -0.00000 -0.00112 0.00005 -0.00107 -0.01349 D25 3.13180 -0.00001 -0.00089 -0.00016 -0.00105 3.13074 D26 -3.14110 0.00001 0.00002 -0.00007 -0.00005 -3.14115 D27 -0.00107 -0.00001 -0.00046 0.00003 -0.00044 -0.00150 D28 0.00250 -0.00000 -0.00046 0.00015 -0.00031 0.00219 D29 -3.14065 -0.00002 -0.00094 0.00024 -0.00070 -3.14135 D30 -3.13865 -0.00002 -0.00036 0.00012 -0.00025 -3.13890 D31 0.00094 -0.00000 0.00011 -0.00009 0.00002 0.00096 D32 -3.14145 -0.00001 -0.00000 -0.00021 -0.00021 3.14152 D33 -0.00245 -0.00001 -0.00023 -0.00001 -0.00023 -0.00269 D34 -0.02105 -0.00001 -0.00007 -0.00017 -0.00024 -0.02129 D35 3.11795 -0.00001 -0.00029 0.00003 -0.00026 3.11770 D36 3.13748 0.00001 0.00029 0.00011 0.00039 3.13787 D37 -0.00247 0.00003 0.00079 0.00001 0.00080 -0.00167 D38 -0.00161 0.00001 0.00050 -0.00009 0.00041 -0.00120 D39 -3.14156 0.00003 0.00101 -0.00019 0.00082 -3.14074 D40 -3.13893 0.00004 0.00085 0.00012 0.00096 -3.13797 D41 0.00105 0.00002 0.00035 0.00021 0.00056 0.00161 D42 -2.72526 -0.00003 -0.00562 -0.00166 -0.00727 -2.73253 D43 -0.49717 -0.00005 -0.00587 -0.00155 -0.00742 -0.50459 D44 1.74378 -0.00006 -0.00577 -0.00171 -0.00749 1.73630 D45 1.65617 -0.00005 -0.00142 -0.00058 -0.00200 1.65417 D46 -0.57226 -0.00000 -0.00121 -0.00064 -0.00185 -0.57411 D47 -2.80342 0.00003 -0.00108 -0.00043 -0.00151 -2.80493 D48 -3.09271 0.00005 0.00039 0.00108 0.00146 -3.09125 D49 1.34859 0.00009 0.00086 0.00116 0.00202 1.35061 D50 -0.86682 0.00007 0.00075 0.00112 0.00187 -0.86496 Item Value Threshold Converged? Maximum Force 0.000394 0.002500 YES RMS Force 0.000048 0.001667 YES Maximum Displacement 0.023872 0.010000 NO RMS Displacement 0.004311 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685272 0.000000 3 C 5.780804 2.496152 0.000000 4 C 5.013630 3.769573 3.027026 0.000000 5 C 1.503122 2.310317 4.278562 3.785492 0.000000 6 C 4.280895 1.385362 1.503908 2.532660 2.777839 7 C 3.823560 2.400821 2.566799 1.465887 2.447471 8 C 2.532312 2.727508 3.832966 2.481731 1.423047 9 N 2.440089 1.347393 3.765372 4.270152 1.326948 10 O 2.793675 4.063762 4.979051 2.859230 2.363016 11 O 8.642330 5.842047 3.871766 4.906487 7.251841 12 O 8.393545 5.583489 3.158214 3.912818 6.936823 13 O 5.219132 4.777876 4.260579 1.233840 4.257804 14 O 8.813548 5.350853 3.157788 5.499849 7.326375 15 O 6.454681 3.447681 1.455158 3.143463 4.989013 16 P 8.051800 4.920262 2.622226 4.299738 6.576954 17 H 1.091600 3.858082 6.200423 5.883842 2.130316 18 H 1.096535 4.328199 6.267446 5.215806 2.154957 19 H 1.096443 4.334967 6.277089 5.202675 2.155171 20 H 4.507471 1.088349 2.697043 4.672517 3.267789 21 H 6.186215 2.572874 1.093207 4.097973 4.722221 22 H 6.286552 3.249253 1.096279 2.966087 4.806342 23 H 5.977115 4.126338 2.651123 1.100653 4.648927 24 H 3.779563 4.501771 4.907004 2.296891 3.182364 25 H 9.016538 6.113597 4.319311 5.679485 7.647592 26 H 9.301279 6.394447 3.915076 4.801197 7.835559 6 7 8 9 10 6 C 0.000000 7 C 1.419388 0.000000 8 C 2.426731 1.411080 0.000000 9 N 2.414143 2.804938 2.395934 0.000000 10 O 3.677662 2.416623 1.339040 3.584141 0.000000 11 O 4.869037 5.290768 6.529114 6.951965 7.300576 12 O 4.343056 4.616979 6.013202 6.749033 6.723126 13 O 3.663180 2.377185 2.836855 5.030498 2.602724 14 O 4.600802 5.537286 6.864404 6.675852 7.913630 15 O 2.410585 3.080770 4.375121 4.617069 5.367133 16 P 3.912932 4.555815 5.908603 6.159708 6.824485 17 H 4.748386 4.577531 3.427247 2.511541 3.865356 18 H 4.788398 4.174134 2.845669 3.166812 2.787780 19 H 4.788766 4.165351 2.832139 3.177534 2.762077 20 H 2.148936 3.398451 3.814918 2.067414 5.149695 21 H 2.144903 3.456894 4.569404 3.919317 5.810832 22 H 2.162094 2.868189 4.189071 4.433877 5.202246 23 H 2.753862 2.204473 3.460468 4.900638 3.957227 24 H 3.812971 2.408543 1.886172 4.279698 0.993383 25 H 5.314250 5.887542 7.069772 7.227412 7.914003 26 H 5.195622 5.526007 6.927715 7.599800 7.632240 11 12 13 14 15 11 O 0.000000 12 O 2.519999 0.000000 13 O 5.748316 4.756567 0.000000 14 O 2.621019 2.626163 6.611166 0.000000 15 O 2.490681 2.482857 4.280615 2.636616 0.000000 16 P 1.609939 1.616417 5.332742 1.478780 1.606807 17 H 9.156609 9.018113 6.210845 9.152608 6.940687 18 H 9.282519 8.771838 5.265482 9.387780 7.041898 19 H 8.731211 8.683231 5.249988 9.210055 6.734443 20 H 5.952188 5.824948 5.756291 5.091993 3.672269 21 H 4.229529 3.752481 5.330398 2.926331 2.081989 22 H 4.204791 2.772755 4.133043 3.288995 2.085046 23 H 4.105753 2.833707 2.013918 4.642194 2.558587 24 H 6.909266 6.194086 1.715334 7.672792 5.153804 25 H 0.971754 3.355217 6.565068 2.686675 2.987016 26 H 2.983631 0.971900 5.593680 2.718435 3.338523 16 17 18 19 20 16 P 0.000000 17 H 8.530668 0.000000 18 H 8.606129 1.785921 0.000000 19 H 8.333458 1.786204 1.757591 0.000000 20 H 4.958936 4.464182 5.180990 5.191405 0.000000 21 H 2.912430 6.429478 6.730102 6.763616 2.307840 22 H 2.784395 6.782095 6.608173 6.837354 3.501104 23 H 3.412624 6.777069 6.222112 6.208461 4.853452 24 H 6.485873 4.841989 3.739516 3.715509 5.582276 25 H 2.149911 9.439644 9.734801 9.097624 6.084614 26 H 2.163505 9.908463 9.652475 9.624680 6.548990 21 22 23 24 25 21 H 0.000000 22 H 1.774135 0.000000 23 H 3.735648 2.400559 0.000000 24 H 5.854645 4.997522 3.376144 0.000000 25 H 4.470230 4.789796 4.945072 7.607022 0.000000 26 H 4.355785 3.418706 3.707076 7.081098 3.713994 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.821505 -0.827500 0.463738 2 6 0 -1.383520 -1.922942 -0.285589 3 6 0 0.830265 -0.867438 -0.750176 4 6 0 -0.605943 1.765181 -0.338461 5 6 0 -3.350338 -0.794615 0.157209 6 6 0 -0.631164 -0.766344 -0.409967 7 6 0 -1.294770 0.475631 -0.231672 8 6 0 -2.675853 0.454417 0.056957 9 7 0 -2.703041 -1.940326 -0.013508 10 8 0 -3.398456 1.566370 0.242521 11 8 0 3.667865 0.328737 1.596688 12 8 0 3.240976 1.172823 -0.739052 13 8 0 -1.177029 2.849637 -0.196411 14 8 0 3.933915 -1.338556 -0.408081 15 8 0 1.614466 -0.347514 0.359866 16 15 0 3.197883 -0.180660 0.143575 17 1 0 -5.156443 -1.865004 0.518459 18 1 0 -5.395628 -0.299414 -0.306910 19 1 0 -5.036996 -0.323866 1.413530 20 1 0 -0.913855 -2.896604 -0.411687 21 1 0 1.109988 -1.910586 -0.919581 22 1 0 1.073943 -0.295652 -1.653231 23 1 0 0.473308 1.752214 -0.554064 24 1 0 -2.779774 2.336104 0.135050 25 1 0 4.033431 -0.410188 2.111136 26 1 0 4.088151 1.254863 -1.208255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9993325 0.2444010 0.2100089 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1264.2626059207 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39615027 A.U. after 9 cycles Convg = 0.7735D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000171193 RMS 0.000028235 Step number 31 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.13D-01 RLast= 3.40D-02 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00122 0.00261 0.00399 0.00469 0.01091 Eigenvalues --- 0.01436 0.01687 0.01893 0.02000 0.02116 Eigenvalues --- 0.02186 0.02612 0.02729 0.02990 0.04952 Eigenvalues --- 0.05327 0.07227 0.07317 0.07517 0.07618 Eigenvalues --- 0.09071 0.11845 0.14059 0.14130 0.14416 Eigenvalues --- 0.15136 0.15893 0.15970 0.16024 0.16124 Eigenvalues --- 0.16346 0.16616 0.17105 0.19909 0.20400 Eigenvalues --- 0.21696 0.21925 0.22323 0.23328 0.24259 Eigenvalues --- 0.24391 0.24996 0.25518 0.28128 0.29731 Eigenvalues --- 0.33546 0.34267 0.34495 0.34668 0.34731 Eigenvalues --- 0.34806 0.35000 0.37507 0.40761 0.42655 Eigenvalues --- 0.43674 0.44853 0.46338 0.48483 0.51879 Eigenvalues --- 0.52096 0.53151 0.60940 0.72302 0.76877 Eigenvalues --- 0.76970 0.79203 0.88618 0.89235 0.99207 Eigenvalues --- 0.99790 1.009991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.77576 -0.53365 -0.44179 0.29587 -0.00623 DIIS coeff's: -0.15961 0.07049 0.00516 -0.02982 0.06146 DIIS coeff's: 0.00183 -0.39758 0.31721 0.04091 Cosine: 0.954 > 0.500 Length: 1.212 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00313997 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84049 0.00000 0.00002 -0.00002 0.00000 2.84049 R2 2.06283 -0.00004 -0.00011 0.00001 -0.00010 2.06273 R3 2.07215 0.00006 0.00014 -0.00003 0.00011 2.07226 R4 2.07198 -0.00002 -0.00007 0.00008 0.00000 2.07198 R5 2.61796 0.00001 -0.00019 0.00007 -0.00012 2.61784 R6 2.54620 0.00001 0.00020 -0.00002 0.00018 2.54639 R7 2.05668 -0.00000 -0.00002 -0.00001 -0.00002 2.05666 R8 2.84197 -0.00000 -0.00004 -0.00002 -0.00006 2.84192 R9 2.74985 0.00003 -0.00003 0.00008 0.00005 2.74990 R10 2.06586 -0.00000 -0.00001 -0.00003 -0.00005 2.06581 R11 2.07167 -0.00001 0.00002 -0.00001 0.00001 2.07168 R12 2.77013 -0.00001 -0.00001 -0.00005 -0.00006 2.77007 R13 2.33162 0.00002 0.00005 0.00002 0.00007 2.33169 R14 2.07993 -0.00001 0.00002 -0.00002 0.00000 2.07994 R15 2.68917 -0.00002 0.00026 -0.00013 0.00014 2.68930 R16 2.50757 0.00001 -0.00017 0.00002 -0.00015 2.50742 R17 2.68226 -0.00001 0.00010 -0.00000 0.00010 2.68236 R18 2.66656 -0.00001 -0.00011 -0.00000 -0.00012 2.66644 R19 2.53042 -0.00004 0.00004 -0.00009 -0.00005 2.53037 R20 1.87722 0.00003 0.00019 0.00003 0.00022 1.87744 R21 3.04234 0.00003 -0.00010 0.00010 0.00000 3.04235 R22 1.83635 -0.00000 0.00003 0.00001 0.00003 1.83638 R23 3.05459 0.00005 -0.00002 0.00010 0.00008 3.05467 R24 1.83662 -0.00001 0.00005 -0.00002 0.00002 1.83665 R25 2.79449 0.00000 0.00003 -0.00001 0.00002 2.79451 R26 3.03642 -0.00017 -0.00076 -0.00012 -0.00088 3.03554 A1 1.90850 -0.00006 -0.00002 -0.00019 -0.00021 1.90829 A2 1.93755 0.00004 0.00002 0.00007 0.00009 1.93765 A3 1.93795 0.00001 -0.00011 0.00012 0.00001 1.93796 A4 1.90955 -0.00001 0.00004 0.00009 0.00013 1.90968 A5 1.91011 0.00006 0.00060 -0.00023 0.00037 1.91048 A6 1.85948 -0.00004 -0.00053 0.00015 -0.00038 1.85910 A7 2.16608 0.00000 0.00002 -0.00002 0.00000 2.16608 A8 2.09686 0.00000 0.00007 0.00003 0.00010 2.09696 A9 2.02024 -0.00000 -0.00010 -0.00001 -0.00010 2.02014 A10 1.90404 0.00000 0.00001 -0.00003 -0.00002 1.90402 A11 1.92607 -0.00000 0.00015 0.00004 0.00019 1.92626 A12 1.94688 0.00000 -0.00019 0.00004 -0.00015 1.94674 A13 1.89785 -0.00000 -0.00004 0.00001 -0.00002 1.89782 A14 1.89889 -0.00000 0.00002 -0.00003 -0.00001 1.89888 A15 1.88932 -0.00000 0.00005 -0.00004 0.00001 1.88933 A16 2.14995 0.00001 -0.00007 0.00003 -0.00004 2.14991 A17 2.05406 -0.00000 0.00008 -0.00002 0.00006 2.05412 A18 2.07917 -0.00001 -0.00001 -0.00001 -0.00002 2.07915 A19 2.09147 -0.00003 -0.00024 0.00003 -0.00022 2.09126 A20 2.07691 0.00003 0.00021 -0.00002 0.00019 2.07711 A21 2.11480 -0.00000 0.00003 -0.00001 0.00002 2.11482 A22 2.08509 0.00001 0.00013 -0.00001 0.00012 2.08522 A23 2.05481 -0.00001 0.00009 -0.00005 0.00005 2.05486 A24 2.14309 -0.00000 -0.00023 0.00005 -0.00017 2.14292 A25 2.14231 0.00001 0.00003 0.00002 0.00005 2.14236 A26 2.08064 -0.00001 0.00005 -0.00004 0.00001 2.08065 A27 2.06023 0.00000 -0.00009 0.00003 -0.00006 2.06017 A28 2.08461 0.00001 0.00002 0.00002 0.00004 2.08465 A29 2.05254 -0.00001 -0.00006 -0.00004 -0.00010 2.05244 A30 2.14603 -0.00001 0.00005 0.00002 0.00007 2.14610 A31 2.08582 -0.00001 -0.00007 0.00003 -0.00005 2.08578 A32 1.86750 -0.00002 0.00001 -0.00024 -0.00024 1.86726 A33 1.92523 -0.00000 0.00002 0.00008 0.00010 1.92532 A34 1.93642 -0.00001 0.00018 -0.00004 0.00015 1.93656 A35 2.05498 0.00001 0.00016 -0.00013 0.00003 2.05500 A36 1.79274 -0.00005 -0.00026 -0.00029 -0.00056 1.79218 A37 2.02546 0.00000 -0.00004 0.00007 0.00003 2.02549 A38 1.77117 0.00004 0.00041 0.00020 0.00061 1.77178 A39 2.02492 0.00002 0.00014 0.00012 0.00026 2.02518 A40 1.75862 0.00002 0.00003 0.00009 0.00012 1.75874 A41 2.04810 -0.00004 -0.00025 -0.00020 -0.00045 2.04766 D1 -3.12396 -0.00006 -0.00819 -0.00049 -0.00868 -3.13264 D2 0.01592 -0.00004 -0.00766 -0.00087 -0.00853 0.00739 D3 1.05070 -0.00003 -0.00824 -0.00053 -0.00877 1.04193 D4 -2.09261 -0.00001 -0.00771 -0.00091 -0.00862 -2.10122 D5 -1.01448 -0.00001 -0.00752 -0.00083 -0.00836 -1.02283 D6 2.12541 0.00000 -0.00699 -0.00121 -0.00820 2.11720 D7 -3.11494 -0.00000 -0.00033 0.00027 -0.00006 -3.11500 D8 0.00617 -0.00001 -0.00034 0.00016 -0.00018 0.00599 D9 0.02356 0.00000 -0.00004 0.00002 -0.00002 0.02354 D10 -3.13852 0.00000 -0.00005 -0.00008 -0.00013 -3.13865 D11 -0.00533 0.00001 0.00036 -0.00014 0.00022 -0.00511 D12 3.13923 -0.00000 0.00008 0.00010 0.00017 3.13941 D13 -2.02580 0.00000 0.00110 -0.00065 0.00045 -2.02536 D14 1.13736 0.00000 0.00111 -0.00054 0.00056 1.13792 D15 0.05826 0.00000 0.00115 -0.00063 0.00052 0.05878 D16 -3.06177 0.00000 0.00116 -0.00052 0.00064 -3.06113 D17 2.15917 -0.00000 0.00119 -0.00063 0.00056 2.15973 D18 -0.96086 0.00000 0.00120 -0.00052 0.00068 -0.96018 D19 -3.00712 -0.00004 0.00116 -0.00129 -0.00014 -3.00726 D20 1.17459 -0.00003 0.00099 -0.00133 -0.00034 1.17424 D21 -0.87962 -0.00003 0.00094 -0.00127 -0.00033 -0.87995 D22 3.13036 -0.00000 -0.00110 0.00006 -0.00104 3.12932 D23 -0.00859 0.00000 -0.00099 -0.00010 -0.00109 -0.00968 D24 -0.01349 -0.00000 -0.00125 -0.00015 -0.00140 -0.01489 D25 3.13074 -0.00000 -0.00115 -0.00030 -0.00145 3.12930 D26 -3.14115 0.00001 0.00012 -0.00023 -0.00012 -3.14127 D27 -0.00150 0.00000 -0.00014 -0.00001 -0.00015 -0.00165 D28 0.00219 -0.00000 -0.00042 0.00015 -0.00027 0.00192 D29 -3.14135 -0.00001 -0.00068 0.00038 -0.00030 3.14153 D30 -3.13890 -0.00002 -0.00050 0.00036 -0.00014 -3.13904 D31 0.00096 -0.00000 0.00004 -0.00003 0.00001 0.00097 D32 3.14152 0.00000 0.00004 -0.00018 -0.00014 3.14138 D33 -0.00269 -0.00000 -0.00006 -0.00003 -0.00009 -0.00278 D34 -0.02129 0.00000 0.00004 -0.00029 -0.00025 -0.02154 D35 3.11770 -0.00000 -0.00007 -0.00014 -0.00021 3.11749 D36 3.13787 0.00000 0.00032 0.00002 0.00035 3.13822 D37 -0.00167 0.00001 0.00059 -0.00021 0.00038 -0.00129 D38 -0.00120 0.00000 0.00042 -0.00012 0.00030 -0.00090 D39 -3.14074 0.00001 0.00069 -0.00035 0.00034 -3.14041 D40 -3.13797 -0.00000 0.00101 -0.00032 0.00069 -3.13728 D41 0.00161 -0.00001 0.00074 -0.00009 0.00065 0.00226 D42 -2.73253 -0.00002 -0.00215 -0.00209 -0.00423 -2.73677 D43 -0.50459 -0.00003 -0.00221 -0.00211 -0.00432 -0.50890 D44 1.73630 -0.00005 -0.00223 -0.00216 -0.00439 1.73191 D45 1.65417 -0.00002 -0.00207 -0.00068 -0.00275 1.65142 D46 -0.57411 0.00000 -0.00190 -0.00062 -0.00252 -0.57664 D47 -2.80493 0.00002 -0.00169 -0.00052 -0.00221 -2.80714 D48 -3.09125 0.00005 0.00079 0.00160 0.00239 -3.08886 D49 1.35061 0.00009 0.00096 0.00183 0.00279 1.35340 D50 -0.86496 0.00007 0.00091 0.00173 0.00264 -0.86232 Item Value Threshold Converged? Maximum Force 0.000171 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.012667 0.010000 NO RMS Displacement 0.003140 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685378 0.000000 3 C 5.780763 2.496160 0.000000 4 C 5.013460 3.769569 3.026894 0.000000 5 C 1.503122 2.310301 4.278509 3.785508 0.000000 6 C 4.280866 1.385300 1.503877 2.532713 2.777809 7 C 3.823470 2.400848 2.566698 1.465856 2.447507 8 C 2.532217 2.727487 3.832815 2.481660 1.423119 9 N 2.440161 1.347489 3.765453 4.270195 1.326870 10 O 2.793337 4.063707 4.978911 2.859231 2.362981 11 O 8.642743 5.841505 3.871931 4.909171 7.252276 12 O 8.393474 5.584501 3.159800 3.912106 6.937002 13 O 5.218872 4.777880 4.260466 1.233875 4.257809 14 O 8.812213 5.349335 3.155822 5.498213 7.324927 15 O 6.454569 3.447489 1.455187 3.143700 4.988922 16 P 8.051232 4.919675 2.621863 4.299546 6.576415 17 H 1.091548 3.858086 6.200307 5.883655 2.130123 18 H 1.096593 4.330392 6.267622 5.212009 2.155066 19 H 1.096444 4.333119 6.276816 5.205800 2.155177 20 H 4.507552 1.088336 2.697206 4.672561 3.267712 21 H 6.186494 2.573158 1.093181 4.097849 4.722410 22 H 6.286305 3.249340 1.096285 2.965379 4.806128 23 H 5.976996 4.126395 2.651089 1.100655 4.648971 24 H 3.779331 4.501636 4.906678 2.296679 3.182353 25 H 9.013631 6.109718 4.317103 5.680185 7.644758 26 H 9.301872 6.396463 3.917427 4.800400 7.836422 6 7 8 9 10 6 C 0.000000 7 C 1.419442 0.000000 8 C 2.426681 1.411019 0.000000 9 N 2.414174 2.805011 2.395947 0.000000 10 O 3.677632 2.416589 1.339013 3.584055 0.000000 11 O 4.869431 5.292284 6.530470 6.951636 7.302770 12 O 4.343904 4.616935 6.012930 6.749787 6.722469 13 O 3.663243 2.377163 2.836785 5.030515 2.602717 14 O 4.599113 5.535665 6.862860 6.674515 7.912226 15 O 2.410565 3.080887 4.375154 4.616944 5.367356 16 P 3.912482 4.555454 5.908161 6.159172 6.824243 17 H 4.748275 4.577400 3.427101 2.511431 3.865029 18 H 4.788452 4.171817 2.842250 3.169753 2.780798 19 H 4.788640 4.167284 2.835159 3.174970 2.767946 20 H 2.148931 3.398504 3.814882 2.067423 5.149621 21 H 2.144995 3.456913 4.569434 3.919693 5.810827 22 H 2.161968 2.867669 4.188530 4.433977 5.201568 23 H 2.753987 2.204484 3.460415 4.900744 3.957223 24 H 3.812823 2.408346 1.886075 4.279612 0.993499 25 H 5.311747 5.886437 7.068289 7.223599 7.913625 26 H 5.197193 5.526325 6.927826 7.601509 7.631687 11 12 13 14 15 11 O 0.000000 12 O 2.519474 0.000000 13 O 5.752133 4.755472 0.000000 14 O 2.621058 2.626426 6.609846 0.000000 15 O 2.490944 2.482653 4.281226 2.635865 0.000000 16 P 1.609941 1.616462 5.332939 1.478793 1.606339 17 H 9.159140 9.018668 6.210578 9.152209 6.941982 18 H 9.281152 8.770243 5.259846 9.386239 7.040697 19 H 8.731123 8.683706 5.254654 9.208001 6.733878 20 H 5.950984 5.826508 5.756333 5.090698 3.672118 21 H 4.228665 3.754410 5.330275 2.924221 2.081977 22 H 4.205624 2.775348 4.132100 3.286488 2.085068 23 H 4.107767 2.832850 2.013938 4.640237 2.558263 24 H 6.912188 6.193005 1.715123 7.671296 5.154114 25 H 0.971772 3.355567 6.567198 2.687759 2.985289 26 H 2.981879 0.971913 5.592130 2.719529 3.338637 16 17 18 19 20 16 P 0.000000 17 H 8.531355 0.000000 18 H 8.604518 1.786010 0.000000 19 H 8.332542 1.786397 1.757390 0.000000 20 H 4.958445 4.464159 5.184251 5.188528 0.000000 21 H 2.911952 6.429603 6.731733 6.762690 2.308336 22 H 2.784267 6.780787 6.608054 6.837898 3.501501 23 H 3.412028 6.776951 6.219198 6.210812 4.853585 24 H 6.485701 4.841759 3.732614 3.721505 5.582138 25 H 2.149993 9.439114 9.730595 9.093536 6.079959 26 H 2.163653 9.909573 9.651799 9.625646 6.551793 21 22 23 24 25 21 H 0.000000 22 H 1.774124 0.000000 23 H 3.735560 2.400446 0.000000 24 H 5.854409 4.996421 3.375921 0.000000 25 H 4.466880 4.788797 4.945469 7.607754 0.000000 26 H 4.358831 3.422129 3.706156 7.079854 3.714182 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.821194 -0.827650 0.464129 2 6 0 -1.383199 -1.922857 -0.286019 3 6 0 0.830327 -0.866864 -0.750776 4 6 0 -0.606036 1.765362 -0.338060 5 6 0 -3.350068 -0.794890 0.157387 6 6 0 -0.631025 -0.766198 -0.410242 7 6 0 -1.294720 0.475743 -0.231621 8 6 0 -2.675731 0.454296 0.057041 9 7 0 -2.702741 -1.940457 -0.013576 10 8 0 -3.398592 1.566057 0.242549 11 8 0 3.669129 0.324290 1.597458 12 8 0 3.241001 1.175862 -0.734768 13 8 0 -1.177499 2.849758 -0.196764 14 8 0 3.932489 -1.337315 -0.412431 15 8 0 1.614651 -0.347635 0.359541 16 15 0 3.197582 -0.180633 0.143290 17 1 0 -5.157800 -1.864982 0.510141 18 1 0 -5.394698 -0.291928 -0.301777 19 1 0 -5.035492 -0.331379 1.418058 20 1 0 -0.913565 -2.896473 -0.412469 21 1 0 1.110322 -1.909763 -0.921097 22 1 0 1.073645 -0.294249 -1.653410 23 1 0 0.473486 1.752593 -0.552324 24 1 0 -2.779985 2.335900 0.134347 25 1 0 4.031204 -0.417045 2.110941 26 1 0 4.088804 1.260237 -1.202449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9992754 0.2444213 0.2100210 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1264.2940981509 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1158.39615234 A.U. after 8 cycles Convg = 0.8771D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000124524 RMS 0.000021741 Step number 32 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.07D+00 RLast= 2.33D-02 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00118 0.00233 0.00383 0.00466 0.00852 Eigenvalues --- 0.01370 0.01447 0.01705 0.01901 0.02012 Eigenvalues --- 0.02174 0.02265 0.02611 0.02893 0.05008 Eigenvalues --- 0.05330 0.07252 0.07322 0.07551 0.07708 Eigenvalues --- 0.09151 0.11860 0.14056 0.14203 0.14480 Eigenvalues --- 0.15219 0.15889 0.16011 0.16083 0.16123 Eigenvalues --- 0.16267 0.16521 0.17326 0.19986 0.20397 Eigenvalues --- 0.21691 0.22088 0.22718 0.23515 0.24309 Eigenvalues --- 0.24345 0.24999 0.25452 0.28237 0.29828 Eigenvalues --- 0.33547 0.34272 0.34510 0.34677 0.34738 Eigenvalues --- 0.34807 0.35076 0.37625 0.40804 0.42644 Eigenvalues --- 0.43822 0.45042 0.46658 0.48613 0.52049 Eigenvalues --- 0.53127 0.53960 0.62165 0.76378 0.76969 Eigenvalues --- 0.77448 0.79488 0.88630 0.92122 0.99226 Eigenvalues --- 0.99922 1.010021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 3.51868 -3.20439 -0.01269 0.90604 0.08899 DIIS coeff's: -0.42032 0.27676 -0.22907 0.01478 0.01066 DIIS coeff's: 0.07054 -0.05543 -0.17798 0.16825 0.04519 Cosine: 0.653 > 0.500 Length: 1.614 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00530407 RMS(Int)= 0.00002375 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84049 0.00000 0.00024 -0.00009 0.00015 2.84064 R2 2.06273 -0.00000 -0.00000 0.00009 0.00009 2.06282 R3 2.07226 0.00000 0.00010 -0.00012 -0.00003 2.07223 R4 2.07198 0.00000 -0.00024 0.00008 -0.00016 2.07182 R5 2.61784 0.00003 -0.00001 0.00004 0.00003 2.61787 R6 2.54639 -0.00004 0.00000 -0.00007 -0.00007 2.54631 R7 2.05666 0.00000 -0.00000 -0.00000 -0.00001 2.05665 R8 2.84192 0.00002 -0.00013 0.00005 -0.00008 2.84183 R9 2.74990 0.00004 0.00028 -0.00003 0.00024 2.75015 R10 2.06581 0.00000 -0.00003 -0.00002 -0.00005 2.06576 R11 2.07168 -0.00001 -0.00006 0.00006 0.00000 2.07168 R12 2.77007 -0.00001 -0.00013 0.00005 -0.00009 2.76998 R13 2.33169 -0.00001 0.00003 0.00001 0.00004 2.33173 R14 2.07994 -0.00001 0.00002 -0.00003 -0.00001 2.07992 R15 2.68930 -0.00003 0.00010 -0.00007 0.00003 2.68933 R16 2.50742 0.00004 -0.00004 0.00008 0.00004 2.50746 R17 2.68236 -0.00001 -0.00003 -0.00001 -0.00004 2.68231 R18 2.66644 0.00002 -0.00003 0.00012 0.00010 2.66654 R19 2.53037 -0.00001 -0.00002 -0.00002 -0.00004 2.53033 R20 1.87744 -0.00004 0.00035 -0.00011 0.00024 1.87768 R21 3.04235 0.00005 0.00022 0.00002 0.00024 3.04258 R22 1.83638 -0.00001 0.00010 -0.00005 0.00005 1.83643 R23 3.05467 0.00001 0.00023 -0.00008 0.00016 3.05483 R24 1.83665 -0.00002 0.00002 -0.00003 -0.00001 1.83664 R25 2.79451 -0.00001 0.00002 -0.00002 0.00000 2.79452 R26 3.03554 0.00012 -0.00077 0.00014 -0.00063 3.03491 A1 1.90829 -0.00001 -0.00030 0.00028 -0.00001 1.90828 A2 1.93765 0.00001 -0.00009 -0.00009 -0.00017 1.93747 A3 1.93796 0.00001 0.00033 -0.00016 0.00018 1.93813 A4 1.90968 0.00000 -0.00063 0.00011 -0.00051 1.90917 A5 1.91048 -0.00000 0.00000 -0.00010 -0.00009 1.91040 A6 1.85910 -0.00001 0.00065 -0.00005 0.00061 1.85970 A7 2.16608 0.00000 -0.00013 0.00006 -0.00006 2.16602 A8 2.09696 -0.00001 0.00015 -0.00009 0.00006 2.09703 A9 2.02014 0.00000 -0.00003 0.00003 -0.00000 2.02014 A10 1.90402 0.00001 -0.00008 0.00000 -0.00007 1.90394 A11 1.92626 -0.00001 0.00009 0.00022 0.00031 1.92657 A12 1.94674 0.00002 -0.00004 0.00005 0.00001 1.94675 A13 1.89782 -0.00000 0.00016 -0.00008 0.00008 1.89791 A14 1.89888 -0.00001 -0.00001 -0.00025 -0.00026 1.89862 A15 1.88933 -0.00000 -0.00012 0.00004 -0.00007 1.88925 A16 2.14991 -0.00000 -0.00006 0.00007 0.00000 2.14991 A17 2.05412 0.00000 0.00003 -0.00004 -0.00000 2.05412 A18 2.07915 -0.00000 0.00003 -0.00003 -0.00000 2.07915 A19 2.09126 0.00002 0.00057 -0.00010 0.00047 2.09173 A20 2.07711 -0.00001 -0.00046 0.00001 -0.00044 2.07666 A21 2.11482 -0.00000 -0.00011 0.00008 -0.00003 2.11479 A22 2.08522 -0.00002 0.00004 -0.00001 0.00003 2.08525 A23 2.05486 -0.00001 -0.00003 0.00000 -0.00003 2.05482 A24 2.14292 0.00003 -0.00002 0.00001 -0.00000 2.14291 A25 2.14236 0.00001 -0.00023 0.00010 -0.00012 2.14223 A26 2.08065 -0.00002 0.00008 -0.00008 0.00000 2.08066 A27 2.06017 0.00001 0.00015 -0.00003 0.00012 2.06029 A28 2.08465 -0.00000 -0.00008 -0.00003 -0.00012 2.08453 A29 2.05244 0.00002 0.00029 0.00005 0.00034 2.05278 A30 2.14610 -0.00001 -0.00020 -0.00002 -0.00022 2.14588 A31 2.08578 0.00000 0.00021 -0.00008 0.00012 2.08590 A32 1.86726 0.00003 -0.00025 0.00034 0.00009 1.86735 A33 1.92532 0.00001 0.00039 0.00010 0.00049 1.92582 A34 1.93656 -0.00001 0.00000 -0.00013 -0.00013 1.93644 A35 2.05500 0.00002 0.00000 -0.00013 -0.00013 2.05488 A36 1.79218 -0.00002 -0.00118 -0.00008 -0.00126 1.79092 A37 2.02549 0.00001 0.00051 0.00009 0.00060 2.02609 A38 1.77178 0.00000 0.00091 -0.00009 0.00082 1.77261 A39 2.02518 0.00000 0.00018 0.00026 0.00045 2.02562 A40 1.75874 0.00001 0.00047 -0.00008 0.00038 1.75912 A41 2.04766 -0.00001 -0.00086 -0.00015 -0.00101 2.04665 D1 -3.13264 -0.00001 0.00803 -0.00032 0.00771 -3.12494 D2 0.00739 -0.00001 0.00799 -0.00011 0.00788 0.01527 D3 1.04193 -0.00002 0.00904 -0.00058 0.00846 1.05039 D4 -2.10122 -0.00001 0.00900 -0.00038 0.00863 -2.09259 D5 -1.02283 -0.00002 0.00806 -0.00036 0.00770 -1.01513 D6 2.11720 -0.00001 0.00802 -0.00015 0.00787 2.12507 D7 -3.11500 -0.00000 0.00054 -0.00031 0.00023 -3.11477 D8 0.00599 0.00000 0.00003 0.00004 0.00007 0.00606 D9 0.02354 0.00000 0.00059 -0.00029 0.00031 0.02385 D10 -3.13865 0.00000 0.00008 0.00006 0.00014 -3.13851 D11 -0.00511 -0.00000 0.00003 -0.00004 -0.00001 -0.00513 D12 3.13941 -0.00000 -0.00003 -0.00006 -0.00008 3.13932 D13 -2.02536 0.00000 -0.00147 -0.00014 -0.00162 -2.02697 D14 1.13792 0.00000 -0.00094 -0.00051 -0.00145 1.13647 D15 0.05878 -0.00000 -0.00127 -0.00010 -0.00137 0.05740 D16 -3.06113 -0.00000 -0.00073 -0.00047 -0.00120 -3.06233 D17 2.15973 -0.00000 -0.00138 0.00013 -0.00125 2.15848 D18 -0.96018 -0.00000 -0.00084 -0.00023 -0.00108 -0.96126 D19 -3.00726 -0.00005 -0.00350 -0.00144 -0.00495 -3.01220 D20 1.17424 -0.00004 -0.00367 -0.00166 -0.00533 1.16891 D21 -0.87995 -0.00002 -0.00361 -0.00153 -0.00514 -0.88509 D22 3.12932 0.00000 0.00033 -0.00023 0.00010 3.12942 D23 -0.00968 0.00000 0.00055 -0.00046 0.00008 -0.00960 D24 -0.01489 0.00001 0.00072 -0.00056 0.00017 -0.01472 D25 3.12930 0.00001 0.00094 -0.00079 0.00015 3.12945 D26 -3.14127 0.00001 0.00037 -0.00009 0.00027 -3.14100 D27 -0.00165 0.00001 0.00025 0.00001 0.00025 -0.00140 D28 0.00192 0.00000 0.00040 -0.00030 0.00010 0.00201 D29 3.14153 0.00000 0.00028 -0.00020 0.00008 -3.14157 D30 -3.13904 -0.00001 -0.00020 -0.00004 -0.00024 -3.13928 D31 0.00097 -0.00000 -0.00024 0.00017 -0.00007 0.00090 D32 3.14138 0.00000 0.00034 -0.00040 -0.00006 3.14133 D33 -0.00278 0.00000 0.00013 -0.00017 -0.00004 -0.00282 D34 -0.02154 -0.00000 -0.00019 -0.00004 -0.00023 -0.02176 D35 3.11749 0.00000 -0.00040 0.00019 -0.00021 3.11728 D36 3.13822 -0.00000 -0.00053 0.00051 -0.00002 3.13820 D37 -0.00129 -0.00000 -0.00041 0.00041 -0.00001 -0.00129 D38 -0.00090 -0.00000 -0.00033 0.00029 -0.00004 -0.00094 D39 -3.14041 -0.00000 -0.00021 0.00018 -0.00002 -3.14043 D40 -3.13728 -0.00002 0.00042 -0.00039 0.00003 -3.13724 D41 0.00226 -0.00002 0.00030 -0.00028 0.00002 0.00228 D42 -2.73677 -0.00003 -0.01013 -0.00233 -0.01246 -2.74923 D43 -0.50890 -0.00003 -0.01049 -0.00200 -0.01249 -0.52139 D44 1.73191 -0.00004 -0.01056 -0.00220 -0.01276 1.71915 D45 1.65142 0.00001 -0.00232 -0.00045 -0.00276 1.64866 D46 -0.57664 0.00000 -0.00216 -0.00067 -0.00283 -0.57947 D47 -2.80714 0.00001 -0.00153 -0.00058 -0.00211 -2.80925 D48 -3.08886 0.00006 0.00691 0.00142 0.00832 -3.08054 D49 1.35340 0.00007 0.00779 0.00155 0.00934 1.36274 D50 -0.86232 0.00006 0.00773 0.00137 0.00910 -0.85322 Item Value Threshold Converged? Maximum Force 0.000125 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.026224 0.010000 NO RMS Displacement 0.005303 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685271 0.000000 3 C 5.780826 2.496159 0.000000 4 C 5.013907 3.769454 3.026670 0.000000 5 C 1.503200 2.310368 4.278518 3.785466 0.000000 6 C 4.280992 1.385315 1.503833 2.532568 2.777861 7 C 3.823778 2.400816 2.566639 1.465811 2.447481 8 C 2.532646 2.727604 3.832862 2.481667 1.423134 9 N 2.439930 1.347452 3.765381 4.270026 1.326889 10 O 2.794400 4.063824 4.978752 2.858992 2.363220 11 O 8.644966 5.840443 3.872321 4.916437 7.254091 12 O 8.400308 5.590458 3.165900 3.919042 6.943597 13 O 5.219517 4.777828 4.260261 1.233897 4.257818 14 O 8.807355 5.343051 3.150597 5.496567 7.320001 15 O 6.454972 3.448225 1.455315 3.141897 4.989110 16 P 8.051634 4.918719 2.621580 4.301860 6.576601 17 H 1.091595 3.857680 6.200063 5.883836 2.130217 18 H 1.096579 4.328118 6.267291 5.216071 2.155002 19 H 1.096359 4.335111 6.277505 5.203485 2.155306 20 H 4.507282 1.088333 2.697299 4.672463 3.267753 21 H 6.186750 2.573440 1.093154 4.097718 4.722731 22 H 6.286207 3.248952 1.096286 2.966011 4.805985 23 H 5.977354 4.126215 2.650779 1.100648 4.648904 24 H 3.780486 4.501713 4.906378 2.296333 3.182657 25 H 9.003337 6.097456 4.310305 5.679924 7.634648 26 H 9.309143 6.402578 3.923564 4.807848 7.843392 6 7 8 9 10 6 C 0.000000 7 C 1.419419 0.000000 8 C 2.426794 1.411071 0.000000 9 N 2.414116 2.804885 2.395956 0.000000 10 O 3.677607 2.416469 1.338991 3.584223 0.000000 11 O 4.870618 5.296562 6.534521 6.951180 7.308211 12 O 4.350392 4.623927 6.019804 6.755894 6.728941 13 O 3.663148 2.377143 2.836787 5.030421 2.602436 14 O 4.594062 5.532219 6.859178 6.668469 7.909178 15 O 2.410568 3.080122 4.374775 4.617512 5.366421 16 P 3.912445 4.556652 5.909237 6.158436 6.825634 17 H 4.748097 4.577454 3.427389 2.511064 3.865997 18 H 4.788401 4.174270 2.845879 3.166656 2.788375 19 H 4.789192 4.166009 2.832890 3.177342 2.763481 20 H 2.148980 3.398496 3.814993 2.067386 5.149737 21 H 2.145159 3.457035 4.569743 3.919952 5.810960 22 H 2.161938 2.867997 4.188739 4.433536 5.201677 23 H 2.753784 2.204438 3.460423 4.900525 3.956982 24 H 3.812723 2.408220 1.886207 4.279780 0.993624 25 H 5.303145 5.881097 7.061584 7.211031 7.908795 26 H 5.203815 5.533634 6.935159 7.607862 7.638817 11 12 13 14 15 11 O 0.000000 12 O 2.518362 0.000000 13 O 5.760751 4.761799 0.000000 14 O 2.621655 2.626864 6.608944 0.000000 15 O 2.491620 2.482854 4.279329 2.634767 0.000000 16 P 1.610066 1.616544 5.335611 1.478795 1.606007 17 H 9.157178 9.024564 6.211034 9.145464 6.940960 18 H 9.286469 8.779664 5.265720 9.381045 7.041865 19 H 8.734937 8.689034 5.251116 9.205449 6.735149 20 H 5.947753 5.831795 5.756290 5.083466 3.673346 21 H 4.224831 3.758864 5.330182 2.916010 2.082128 22 H 4.208975 2.785116 4.132729 3.281981 2.084991 23 H 4.115788 2.840009 2.013949 4.639390 2.555989 24 H 6.918866 6.199183 1.714676 7.668941 5.152656 25 H 0.971798 3.356965 6.568760 2.691795 2.980210 26 H 2.979338 0.971908 5.599335 2.720687 3.338982 16 17 18 19 20 16 P 0.000000 17 H 8.529646 0.000000 18 H 8.606273 1.785714 0.000000 19 H 8.333923 1.786309 1.757707 0.000000 20 H 4.956662 4.463524 5.180733 5.191303 0.000000 21 H 2.909276 6.429631 6.730526 6.764355 2.308701 22 H 2.785882 6.781236 6.607590 6.837526 3.501019 23 H 3.414821 6.776979 6.222513 6.209041 4.853423 24 H 6.487445 4.842787 3.740209 3.717373 5.582203 25 H 2.150461 9.423690 9.723463 9.085522 6.065694 26 H 2.163637 9.916085 9.661672 9.631248 6.557188 21 22 23 24 25 21 H 0.000000 22 H 1.774055 0.000000 23 H 3.735236 2.401246 0.000000 24 H 5.854361 4.996562 3.375548 0.000000 25 H 4.455782 4.786938 4.947727 7.605289 0.000000 26 H 4.363518 3.432209 3.713655 7.086788 3.716968 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.821104 -0.830215 0.464095 2 6 0 -1.382269 -1.922128 -0.286479 3 6 0 0.830315 -0.864386 -0.751740 4 6 0 -0.607686 1.766524 -0.337983 5 6 0 -3.349923 -0.795595 0.157437 6 6 0 -0.630946 -0.764894 -0.410665 7 6 0 -1.295526 0.476495 -0.231668 8 6 0 -2.676517 0.454126 0.057265 9 7 0 -2.701717 -1.940642 -0.013826 10 8 0 -3.399782 1.565546 0.243087 11 8 0 3.672031 0.316153 1.598972 12 8 0 3.247519 1.179996 -0.728196 13 8 0 -1.179786 2.850555 -0.196279 14 8 0 3.927165 -1.338455 -0.418515 15 8 0 1.614559 -0.342784 0.357690 16 15 0 3.197874 -0.180922 0.142812 17 1 0 -5.154825 -1.868166 0.517637 18 1 0 -5.395813 -0.302350 -0.306329 19 1 0 -5.037189 -0.327646 1.414219 20 1 0 -0.911996 -2.895415 -0.413067 21 1 0 1.111639 -1.907049 -0.921139 22 1 0 1.072663 -0.292375 -1.655018 23 1 0 0.471767 1.754472 -0.552600 24 1 0 -2.781502 2.335810 0.134867 25 1 0 4.020770 -0.430626 2.113845 26 1 0 4.096679 1.264018 -1.193461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9989476 0.2443540 0.2099571 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1264.2118358839 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39615378 A.U. after 10 cycles Convg = 0.4190D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000369129 RMS 0.000044233 Step number 33 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.84D+00 RLast= 3.49D-02 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00125 0.00179 0.00342 0.00452 0.00596 Eigenvalues --- 0.01217 0.01439 0.01693 0.01899 0.02012 Eigenvalues --- 0.02171 0.02247 0.02605 0.02873 0.05015 Eigenvalues --- 0.05330 0.07257 0.07325 0.07505 0.07660 Eigenvalues --- 0.09106 0.11853 0.14034 0.14166 0.14502 Eigenvalues --- 0.15228 0.15892 0.16005 0.16062 0.16121 Eigenvalues --- 0.16260 0.16486 0.17346 0.19977 0.20406 Eigenvalues --- 0.21670 0.22152 0.22879 0.23447 0.24253 Eigenvalues --- 0.24319 0.24993 0.25482 0.28209 0.29896 Eigenvalues --- 0.33544 0.34275 0.34523 0.34682 0.34738 Eigenvalues --- 0.34812 0.35030 0.37525 0.40949 0.42648 Eigenvalues --- 0.43782 0.45002 0.46787 0.48398 0.52030 Eigenvalues --- 0.53123 0.53950 0.62551 0.76562 0.76967 Eigenvalues --- 0.78775 0.80587 0.88531 0.99066 0.99675 Eigenvalues --- 1.01000 1.105091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.22653 -1.54612 -0.63516 0.94044 0.32257 DIIS coeff's: -0.77708 0.65058 -0.18950 0.02652 0.01557 DIIS coeff's: -0.02209 0.02932 -0.03283 -0.19097 0.16282 DIIS coeff's: 0.01939 Cosine: 0.866 > 0.500 Length: 1.374 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00561181 RMS(Int)= 0.00002801 Iteration 2 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84064 -0.00004 -0.00016 0.00001 -0.00016 2.84048 R2 2.06282 -0.00003 -0.00005 -0.00004 -0.00009 2.06272 R3 2.07223 0.00004 -0.00007 0.00002 -0.00006 2.07218 R4 2.07182 0.00002 0.00027 -0.00001 0.00026 2.07208 R5 2.61787 0.00002 0.00012 -0.00008 0.00004 2.61790 R6 2.54631 -0.00002 -0.00001 0.00001 0.00000 2.54632 R7 2.05665 0.00001 -0.00000 0.00000 -0.00000 2.05665 R8 2.84183 0.00002 -0.00011 0.00003 -0.00008 2.84175 R9 2.75015 -0.00000 0.00023 -0.00007 0.00016 2.75031 R10 2.06576 0.00000 -0.00004 0.00000 -0.00004 2.06572 R11 2.07168 -0.00000 0.00000 0.00005 0.00005 2.07173 R12 2.76998 0.00002 -0.00006 0.00004 -0.00001 2.76997 R13 2.33173 -0.00003 -0.00001 -0.00002 -0.00003 2.33170 R14 2.07992 -0.00001 0.00002 -0.00002 -0.00000 2.07992 R15 2.68933 -0.00007 -0.00007 -0.00006 -0.00014 2.68920 R16 2.50746 0.00005 0.00003 0.00005 0.00008 2.50754 R17 2.68231 -0.00000 -0.00006 0.00002 -0.00004 2.68227 R18 2.66654 0.00002 -0.00010 0.00008 -0.00002 2.66652 R19 2.53033 -0.00003 -0.00010 -0.00001 -0.00011 2.53022 R20 1.87768 -0.00012 0.00008 -0.00017 -0.00009 1.87759 R21 3.04258 -0.00002 0.00030 -0.00009 0.00021 3.04279 R22 1.83643 -0.00002 0.00004 -0.00004 -0.00000 1.83643 R23 3.05483 -0.00011 0.00017 -0.00017 0.00000 3.05483 R24 1.83664 -0.00001 -0.00002 0.00001 -0.00001 1.83663 R25 2.79452 -0.00002 -0.00000 -0.00002 -0.00003 2.79449 R26 3.03491 0.00037 -0.00006 0.00025 0.00019 3.03510 A1 1.90828 -0.00004 -0.00027 0.00014 -0.00013 1.90815 A2 1.93747 0.00004 0.00044 -0.00010 0.00034 1.93782 A3 1.93813 0.00001 -0.00017 -0.00002 -0.00019 1.93794 A4 1.90917 0.00001 0.00094 -0.00005 0.00089 1.91006 A5 1.91040 0.00004 -0.00024 0.00000 -0.00024 1.91016 A6 1.85970 -0.00005 -0.00070 0.00002 -0.00067 1.85903 A7 2.16602 0.00001 0.00006 -0.00004 0.00002 2.16604 A8 2.09703 -0.00001 -0.00003 -0.00005 -0.00008 2.09695 A9 2.02014 0.00001 -0.00004 0.00010 0.00006 2.02020 A10 1.90394 0.00001 -0.00018 0.00011 -0.00007 1.90387 A11 1.92657 -0.00002 0.00029 -0.00009 0.00020 1.92677 A12 1.94675 0.00001 0.00012 -0.00014 -0.00002 1.94673 A13 1.89791 -0.00000 0.00010 0.00005 0.00016 1.89806 A14 1.89862 -0.00000 -0.00031 0.00011 -0.00021 1.89841 A15 1.88925 -0.00000 -0.00002 -0.00004 -0.00006 1.88919 A16 2.14991 0.00001 -0.00001 -0.00003 -0.00004 2.14987 A17 2.05412 -0.00001 0.00001 -0.00004 -0.00003 2.05409 A18 2.07915 -0.00001 0.00000 0.00007 0.00007 2.07922 A19 2.09173 -0.00009 -0.00035 -0.00005 -0.00040 2.09133 A20 2.07666 0.00009 0.00027 0.00011 0.00038 2.07704 A21 2.11479 0.00000 0.00008 -0.00006 0.00002 2.11481 A22 2.08525 -0.00002 -0.00005 0.00005 -0.00000 2.08525 A23 2.05482 -0.00000 0.00004 -0.00001 0.00003 2.05485 A24 2.14291 0.00003 0.00001 -0.00004 -0.00003 2.14289 A25 2.14223 0.00002 0.00014 -0.00004 0.00010 2.14233 A26 2.08066 -0.00000 -0.00003 -0.00000 -0.00003 2.08063 A27 2.06029 -0.00001 -0.00011 0.00005 -0.00007 2.06023 A28 2.08453 0.00002 0.00011 -0.00003 0.00008 2.08461 A29 2.05278 -0.00007 -0.00023 -0.00004 -0.00027 2.05251 A30 2.14588 0.00005 0.00012 0.00006 0.00019 2.14606 A31 2.08590 -0.00001 -0.00018 0.00010 -0.00008 2.08582 A32 1.86735 -0.00000 0.00007 -0.00012 -0.00004 1.86731 A33 1.92582 0.00001 0.00022 0.00012 0.00034 1.92616 A34 1.93644 0.00001 -0.00022 0.00027 0.00005 1.93649 A35 2.05488 -0.00001 -0.00016 -0.00025 -0.00042 2.05446 A36 1.79092 0.00001 -0.00063 0.00007 -0.00056 1.79036 A37 2.02609 0.00001 0.00034 0.00005 0.00040 2.02648 A38 1.77261 -0.00003 0.00036 -0.00001 0.00035 1.77296 A39 2.02562 -0.00001 0.00029 0.00001 0.00030 2.02592 A40 1.75912 0.00001 0.00001 0.00009 0.00010 1.75923 A41 2.04665 0.00001 -0.00043 -0.00019 -0.00062 2.04603 D1 -3.12494 -0.00003 -0.01392 -0.00005 -0.01397 -3.13890 D2 0.01527 -0.00003 -0.01405 -0.00019 -0.01424 0.00103 D3 1.05039 -0.00004 -0.01520 -0.00002 -0.01522 1.03517 D4 -2.09259 -0.00004 -0.01533 -0.00016 -0.01549 -2.10808 D5 -1.01513 -0.00001 -0.01450 0.00003 -0.01447 -1.02960 D6 2.12507 -0.00000 -0.01464 -0.00011 -0.01474 2.11033 D7 -3.11477 -0.00000 0.00047 -0.00008 0.00039 -3.11439 D8 0.00606 -0.00000 0.00034 -0.00018 0.00016 0.00622 D9 0.02385 -0.00000 0.00035 -0.00018 0.00017 0.02402 D10 -3.13851 -0.00000 0.00022 -0.00028 -0.00005 -3.13856 D11 -0.00513 0.00000 -0.00031 0.00013 -0.00019 -0.00531 D12 3.13932 0.00000 -0.00020 0.00022 0.00002 3.13934 D13 -2.02697 0.00001 -0.00165 0.00012 -0.00154 -2.02851 D14 1.13647 0.00001 -0.00153 0.00022 -0.00130 1.13517 D15 0.05740 0.00000 -0.00147 0.00020 -0.00127 0.05614 D16 -3.06233 0.00000 -0.00134 0.00031 -0.00103 -3.06337 D17 2.15848 -0.00001 -0.00122 -0.00001 -0.00122 2.15726 D18 -0.96126 -0.00000 -0.00109 0.00010 -0.00099 -0.96225 D19 -3.01220 -0.00004 -0.00454 -0.00102 -0.00555 -3.01776 D20 1.16891 -0.00002 -0.00484 -0.00101 -0.00585 1.16307 D21 -0.88509 -0.00002 -0.00470 -0.00105 -0.00575 -0.89084 D22 3.12942 0.00000 0.00102 -0.00022 0.00080 3.13022 D23 -0.00960 0.00000 0.00119 -0.00049 0.00070 -0.00889 D24 -0.01472 0.00001 0.00138 -0.00048 0.00090 -0.01382 D25 3.12945 0.00001 0.00155 -0.00075 0.00080 3.13025 D26 -3.14100 0.00001 0.00024 -0.00014 0.00010 -3.14090 D27 -0.00140 0.00000 0.00037 -0.00035 0.00001 -0.00139 D28 0.00201 -0.00000 0.00037 0.00000 0.00038 0.00239 D29 -3.14157 -0.00000 0.00050 -0.00021 0.00029 -3.14128 D30 -3.13928 -0.00001 0.00008 0.00011 0.00019 -3.13910 D31 0.00090 -0.00000 -0.00006 -0.00003 -0.00009 0.00081 D32 3.14133 0.00000 0.00016 -0.00012 0.00003 3.14136 D33 -0.00282 0.00000 -0.00001 0.00014 0.00013 -0.00268 D34 -0.02176 0.00000 0.00003 -0.00023 -0.00020 -0.02196 D35 3.11728 0.00000 -0.00014 0.00004 -0.00010 3.11718 D36 3.13820 -0.00000 -0.00049 0.00020 -0.00029 3.13791 D37 -0.00129 0.00000 -0.00062 0.00042 -0.00020 -0.00149 D38 -0.00094 -0.00000 -0.00033 -0.00006 -0.00039 -0.00133 D39 -3.14043 0.00000 -0.00046 0.00017 -0.00029 -3.14072 D40 -3.13724 -0.00002 -0.00057 0.00017 -0.00040 -3.13764 D41 0.00228 -0.00002 -0.00044 -0.00005 -0.00049 0.00179 D42 -2.74923 -0.00002 -0.00605 -0.00145 -0.00750 -2.75673 D43 -0.52139 -0.00001 -0.00595 -0.00135 -0.00730 -0.52869 D44 1.71915 -0.00002 -0.00599 -0.00156 -0.00756 1.71159 D45 1.64866 0.00002 -0.00254 -0.00016 -0.00270 1.64596 D46 -0.57947 0.00000 -0.00268 -0.00029 -0.00297 -0.58244 D47 -2.80925 -0.00000 -0.00232 -0.00012 -0.00245 -2.81170 D48 -3.08054 0.00004 0.00616 0.00085 0.00701 -3.07353 D49 1.36274 0.00003 0.00673 0.00075 0.00749 1.37023 D50 -0.85322 0.00004 0.00661 0.00079 0.00740 -0.84581 Item Value Threshold Converged? Maximum Force 0.000369 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.023415 0.010000 NO RMS Displacement 0.005613 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685373 0.000000 3 C 5.780677 2.496136 0.000000 4 C 5.013431 3.769503 3.026710 0.000000 5 C 1.503118 2.310350 4.278433 3.785405 0.000000 6 C 4.280874 1.385335 1.503792 2.532609 2.777822 7 C 3.823479 2.400834 2.566563 1.465803 2.447467 8 C 2.532217 2.727536 3.832749 2.481629 1.423062 9 N 2.440164 1.347453 3.765358 4.270080 1.326931 10 O 2.793425 4.063684 4.978726 2.859128 2.362919 11 O 8.646538 5.839335 3.872465 4.923260 7.255690 12 O 8.406916 5.595493 3.170542 3.927597 6.950265 13 O 5.218798 4.777802 4.260297 1.233881 4.257648 14 O 8.802867 5.337111 3.146574 5.496891 7.315624 15 O 6.454997 3.448884 1.455402 3.140500 4.989237 16 P 8.052068 4.917800 2.621412 4.305370 6.577114 17 H 1.091546 3.857862 6.200004 5.883502 2.130016 18 H 1.096549 4.332130 6.267704 5.209181 2.155152 19 H 1.096498 4.331539 6.276794 5.208811 2.155200 20 H 4.507558 1.088332 2.697210 4.672476 3.267782 21 H 6.186905 2.573572 1.093134 4.097823 4.722830 22 H 6.285804 3.248555 1.096311 2.966810 4.805720 23 H 5.976950 4.126287 2.650848 1.100647 4.648860 24 H 3.779495 4.501649 4.906477 2.296550 3.182366 25 H 8.996052 6.088488 4.305638 5.681363 7.627767 26 H 9.316261 6.407826 3.928598 4.817146 7.850492 6 7 8 9 10 6 C 0.000000 7 C 1.419396 0.000000 8 C 2.426717 1.411061 0.000000 9 N 2.414146 2.804949 2.395941 0.000000 10 O 3.677561 2.416533 1.338935 3.584030 0.000000 11 O 4.871556 5.300376 6.538045 6.950810 7.313367 12 O 4.356324 4.631378 6.027248 6.761579 6.737096 13 O 3.663139 2.377096 2.836682 5.030378 2.602546 14 O 4.589922 5.529980 6.856353 6.662796 7.907499 15 O 2.410546 3.079390 4.374265 4.618138 5.365693 16 P 3.912700 4.558454 5.910767 6.157940 6.828022 17 H 4.748098 4.577266 3.427013 2.511231 3.865093 18 H 4.788591 4.170163 2.839817 3.172049 2.776085 19 H 4.788715 4.169178 2.837773 3.172810 2.773037 20 H 2.148950 3.398475 3.814928 2.067425 5.149597 21 H 2.145249 3.457088 4.569782 3.920092 5.811047 22 H 2.161906 2.868252 4.188806 4.433127 5.202044 23 H 2.753838 2.204412 3.460383 4.900597 3.957119 24 H 3.812759 2.408312 1.886094 4.279637 0.993576 25 H 5.297266 5.878111 7.057424 7.202082 7.906498 26 H 5.210062 5.541583 6.943202 7.613796 7.647831 11 12 13 14 15 11 O 0.000000 12 O 2.517879 0.000000 13 O 5.768640 4.770489 0.000000 14 O 2.622061 2.627098 6.610057 0.000000 15 O 2.492138 2.483037 4.277678 2.634348 0.000000 16 P 1.610175 1.616546 5.339515 1.478780 1.606107 17 H 9.162159 9.031522 6.210416 9.141780 6.943957 18 H 9.285068 8.784021 5.255899 9.377111 7.039672 19 H 8.735593 8.697257 5.258688 9.199620 6.734151 20 H 5.944550 5.835421 5.756244 5.076046 3.674355 21 H 4.221155 3.761181 5.330298 2.908590 2.082301 22 H 4.211845 2.792822 4.133704 3.279591 2.084935 23 H 4.123814 2.848981 2.013977 4.641032 2.554614 24 H 6.925230 6.207739 1.714881 7.668465 5.151587 25 H 0.971796 3.357921 6.571484 2.694300 2.977311 26 H 2.977575 0.971902 5.609235 2.721790 3.339510 16 17 18 19 20 16 P 0.000000 17 H 8.531866 0.000000 18 H 8.605240 1.786215 0.000000 19 H 8.333814 1.786232 1.757354 0.000000 20 H 4.954521 4.463940 5.186870 5.186066 0.000000 21 H 2.906417 6.429714 6.733590 6.761944 2.308731 22 H 2.787749 6.778958 6.607627 6.838740 3.500355 23 H 3.419262 6.776768 6.216693 6.213466 4.853448 24 H 6.490535 4.841885 3.728122 3.726539 5.582139 25 H 2.150790 9.420263 9.714221 9.075746 6.054783 26 H 2.163671 9.922961 9.667318 9.639924 6.560893 21 22 23 24 25 21 H 0.000000 22 H 1.774023 0.000000 23 H 3.735297 2.402041 0.000000 24 H 5.854562 4.997340 3.375783 0.000000 25 H 4.447244 4.786297 4.951655 7.604955 0.000000 26 H 4.366260 3.440834 3.723138 7.096392 3.718426 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.820658 -0.832508 0.463993 2 6 0 -1.380850 -1.921493 -0.286878 3 6 0 0.830492 -0.861379 -0.752518 4 6 0 -0.610160 1.768028 -0.338137 5 6 0 -3.349619 -0.796994 0.157159 6 6 0 -0.630734 -0.763448 -0.411025 7 6 0 -1.296545 0.477230 -0.231861 8 6 0 -2.677443 0.453335 0.057351 9 7 0 -2.700292 -1.941426 -0.014285 10 8 0 -3.401993 1.563759 0.243718 11 8 0 3.674357 0.310498 1.600166 12 8 0 3.254276 1.182345 -0.724298 13 8 0 -1.183325 2.851349 -0.195446 14 8 0 3.922794 -1.340207 -0.421876 15 8 0 1.614406 -0.337236 0.356061 16 15 0 3.198570 -0.181009 0.142526 17 1 0 -5.156599 -1.870332 0.503189 18 1 0 -5.394682 -0.291653 -0.297841 19 1 0 -5.034920 -0.343087 1.421524 20 1 0 -0.909511 -2.894237 -0.413664 21 1 0 1.113313 -1.903765 -0.920994 22 1 0 1.071760 -0.289914 -1.656463 23 1 0 0.469109 1.757187 -0.553742 24 1 0 -2.784575 2.334737 0.136105 25 1 0 4.013702 -0.439968 2.115949 26 1 0 4.104883 1.265453 -1.187066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9987203 0.2442537 0.2098758 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1264.1079803496 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1158.39615626 A.U. after 10 cycles Convg = 0.4441D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000345108 RMS 0.000038855 Step number 34 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.09D+00 RLast= 4.19D-02 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00121 0.00163 0.00302 0.00439 0.00573 Eigenvalues --- 0.01173 0.01438 0.01692 0.01898 0.02010 Eigenvalues --- 0.02165 0.02226 0.02615 0.02850 0.04983 Eigenvalues --- 0.05346 0.07199 0.07301 0.07520 0.07676 Eigenvalues --- 0.09074 0.11868 0.14021 0.14164 0.14472 Eigenvalues --- 0.15171 0.15880 0.16000 0.16044 0.16121 Eigenvalues --- 0.16287 0.16503 0.17284 0.19735 0.20363 Eigenvalues --- 0.21637 0.22090 0.22779 0.23453 0.24143 Eigenvalues --- 0.24323 0.24993 0.25407 0.28131 0.29574 Eigenvalues --- 0.33579 0.34274 0.34490 0.34676 0.34721 Eigenvalues --- 0.34782 0.35057 0.37497 0.40657 0.42639 Eigenvalues --- 0.43779 0.45014 0.46469 0.48310 0.52044 Eigenvalues --- 0.52854 0.53205 0.62173 0.75698 0.76969 Eigenvalues --- 0.78029 0.79692 0.88547 0.99089 0.99687 Eigenvalues --- 1.00999 1.083321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.81055 -0.93177 -0.72007 1.05415 -0.00517 DIIS coeff's: -0.32494 0.06218 0.12474 -0.31462 0.24183 DIIS coeff's: 0.03158 -0.02518 0.00051 0.01949 -0.20616 DIIS coeff's: 0.17594 0.00694 Cosine: 0.865 > 0.500 Length: 1.321 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00285036 RMS(Int)= 0.00000515 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84048 0.00000 -0.00003 0.00003 -0.00001 2.84047 R2 2.06272 -0.00000 0.00001 -0.00000 0.00000 2.06273 R3 2.07218 -0.00000 -0.00010 0.00004 -0.00006 2.07212 R4 2.07208 -0.00000 0.00008 -0.00004 0.00004 2.07212 R5 2.61790 0.00001 0.00002 0.00003 0.00006 2.61796 R6 2.54632 -0.00002 -0.00008 -0.00002 -0.00010 2.54622 R7 2.05665 0.00001 -0.00001 0.00002 0.00001 2.05666 R8 2.84175 0.00003 -0.00000 0.00006 0.00005 2.84181 R9 2.75031 -0.00004 0.00002 -0.00009 -0.00006 2.75025 R10 2.06572 0.00000 -0.00001 0.00001 0.00001 2.06573 R11 2.07173 -0.00000 0.00004 -0.00002 0.00003 2.07175 R12 2.76997 0.00003 0.00004 0.00004 0.00008 2.77004 R13 2.33170 -0.00002 -0.00005 0.00000 -0.00005 2.33165 R14 2.07992 -0.00000 -0.00001 0.00001 0.00000 2.07992 R15 2.68920 0.00001 0.00001 -0.00003 -0.00003 2.68917 R16 2.50754 -0.00000 0.00011 -0.00006 0.00004 2.50758 R17 2.68227 0.00001 -0.00009 0.00005 -0.00004 2.68223 R18 2.66652 0.00001 0.00009 -0.00004 0.00005 2.66657 R19 2.53022 0.00004 -0.00002 0.00006 0.00004 2.53026 R20 1.87759 -0.00009 -0.00023 0.00000 -0.00023 1.87736 R21 3.04279 -0.00008 0.00005 -0.00010 -0.00005 3.04274 R22 1.83643 -0.00001 -0.00005 0.00002 -0.00003 1.83640 R23 3.05483 -0.00018 -0.00015 -0.00017 -0.00032 3.05451 R24 1.83663 0.00000 -0.00003 0.00003 -0.00000 1.83662 R25 2.79449 -0.00001 -0.00003 -0.00000 -0.00003 2.79446 R26 3.03510 0.00035 0.00050 0.00018 0.00068 3.03578 A1 1.90815 0.00001 0.00023 -0.00011 0.00012 1.90828 A2 1.93782 -0.00000 0.00014 -0.00011 0.00002 1.93784 A3 1.93794 -0.00000 -0.00012 0.00002 -0.00010 1.93784 A4 1.91006 -0.00000 0.00017 -0.00006 0.00011 1.91018 A5 1.91016 -0.00000 -0.00036 0.00013 -0.00024 1.90992 A6 1.85903 0.00000 -0.00007 0.00014 0.00007 1.85910 A7 2.16604 0.00001 0.00002 -0.00002 0.00000 2.16604 A8 2.09695 -0.00000 -0.00012 0.00009 -0.00003 2.09691 A9 2.02020 -0.00000 0.00011 -0.00008 0.00003 2.02023 A10 1.90387 0.00001 0.00001 -0.00006 -0.00005 1.90382 A11 1.92677 -0.00001 0.00004 -0.00000 0.00004 1.92681 A12 1.94673 0.00001 0.00004 -0.00004 0.00000 1.94673 A13 1.89806 -0.00000 0.00010 0.00006 0.00016 1.89822 A14 1.89841 0.00000 -0.00014 0.00005 -0.00009 1.89832 A15 1.88919 -0.00000 -0.00005 -0.00001 -0.00006 1.88913 A16 2.14987 0.00002 0.00005 0.00006 0.00011 2.14998 A17 2.05409 -0.00001 -0.00009 -0.00003 -0.00012 2.05397 A18 2.07922 -0.00001 0.00004 -0.00003 0.00001 2.07923 A19 2.09133 0.00001 0.00008 -0.00001 0.00007 2.09140 A20 2.07704 -0.00001 -0.00005 -0.00003 -0.00008 2.07697 A21 2.11481 0.00000 -0.00003 0.00003 0.00000 2.11481 A22 2.08525 -0.00001 -0.00003 0.00005 0.00003 2.08527 A23 2.05485 -0.00000 0.00002 -0.00003 -0.00001 2.05484 A24 2.14289 0.00001 0.00001 -0.00002 -0.00001 2.14287 A25 2.14233 -0.00000 -0.00001 -0.00003 -0.00004 2.14229 A26 2.08063 0.00001 0.00001 0.00001 0.00002 2.08065 A27 2.06023 -0.00001 0.00000 0.00002 0.00002 2.06025 A28 2.08461 -0.00000 -0.00001 -0.00002 -0.00003 2.08458 A29 2.05251 0.00001 0.00011 -0.00001 0.00010 2.05261 A30 2.14606 -0.00000 -0.00010 0.00003 -0.00007 2.14599 A31 2.08582 0.00000 0.00000 0.00001 0.00002 2.08583 A32 1.86731 0.00001 0.00010 0.00001 0.00011 1.86742 A33 1.92616 0.00001 0.00023 0.00001 0.00024 1.92639 A34 1.93649 0.00000 -0.00004 0.00007 0.00003 1.93652 A35 2.05446 -0.00000 -0.00020 -0.00010 -0.00030 2.05416 A36 1.79036 -0.00000 -0.00019 -0.00014 -0.00033 1.79002 A37 2.02648 0.00001 0.00022 0.00007 0.00029 2.02678 A38 1.77296 -0.00001 -0.00001 0.00009 0.00008 1.77304 A39 2.02592 0.00000 0.00010 0.00010 0.00021 2.02613 A40 1.75923 0.00001 0.00008 0.00001 0.00009 1.75932 A41 2.04603 -0.00000 -0.00024 -0.00014 -0.00038 2.04565 D1 -3.13890 -0.00001 -0.00176 -0.00013 -0.00190 -3.14080 D2 0.00103 -0.00000 -0.00174 -0.00018 -0.00192 -0.00089 D3 1.03517 -0.00001 -0.00221 0.00008 -0.00213 1.03304 D4 -2.10808 -0.00001 -0.00219 0.00003 -0.00216 -2.11024 D5 -1.02960 -0.00001 -0.00214 -0.00003 -0.00217 -1.03178 D6 2.11033 -0.00000 -0.00211 -0.00008 -0.00220 2.10813 D7 -3.11439 -0.00000 0.00001 0.00007 0.00007 -3.11431 D8 0.00622 -0.00000 -0.00004 0.00013 0.00009 0.00632 D9 0.02402 -0.00000 -0.00000 0.00005 0.00005 0.02406 D10 -3.13856 0.00000 -0.00005 0.00012 0.00007 -3.13849 D11 -0.00531 -0.00000 -0.00005 -0.00009 -0.00014 -0.00545 D12 3.13934 -0.00000 -0.00004 -0.00007 -0.00012 3.13923 D13 -2.02851 0.00001 -0.00054 -0.00010 -0.00064 -2.02915 D14 1.13517 0.00001 -0.00049 -0.00017 -0.00066 1.13451 D15 0.05614 0.00000 -0.00038 -0.00007 -0.00045 0.05569 D16 -3.06337 0.00000 -0.00034 -0.00013 -0.00047 -3.06384 D17 2.15726 -0.00000 -0.00040 -0.00010 -0.00050 2.15676 D18 -0.96225 -0.00001 -0.00035 -0.00017 -0.00052 -0.96277 D19 -3.01776 -0.00002 -0.00425 -0.00032 -0.00458 -3.02233 D20 1.16307 -0.00001 -0.00437 -0.00032 -0.00469 1.15837 D21 -0.89084 -0.00001 -0.00429 -0.00037 -0.00466 -0.89550 D22 3.13022 0.00000 0.00048 -0.00016 0.00032 3.13055 D23 -0.00889 0.00000 0.00035 -0.00010 0.00025 -0.00864 D24 -0.01382 -0.00001 0.00051 -0.00031 0.00021 -0.01361 D25 3.13025 -0.00000 0.00038 -0.00024 0.00014 3.13039 D26 -3.14090 0.00000 0.00009 -0.00011 -0.00002 -3.14092 D27 -0.00139 0.00000 -0.00006 0.00014 0.00008 -0.00130 D28 0.00239 -0.00000 0.00006 -0.00006 0.00000 0.00239 D29 -3.14128 0.00000 -0.00009 0.00019 0.00011 -3.14118 D30 -3.13910 -0.00000 0.00001 0.00010 0.00011 -3.13899 D31 0.00081 0.00000 0.00004 0.00005 0.00009 0.00090 D32 3.14136 0.00000 0.00001 -0.00007 -0.00007 3.14129 D33 -0.00268 0.00000 0.00014 -0.00014 0.00000 -0.00268 D34 -0.02196 0.00000 -0.00004 -0.00001 -0.00005 -0.02201 D35 3.11718 0.00000 0.00009 -0.00007 0.00002 3.11720 D36 3.13791 0.00000 -0.00002 0.00005 0.00002 3.13793 D37 -0.00149 -0.00000 0.00013 -0.00022 -0.00009 -0.00158 D38 -0.00133 0.00000 -0.00015 0.00011 -0.00004 -0.00137 D39 -3.14072 -0.00000 0.00001 -0.00016 -0.00016 -3.14088 D40 -3.13764 -0.00001 -0.00041 0.00005 -0.00035 -3.13800 D41 0.00179 -0.00000 -0.00056 0.00032 -0.00024 0.00155 D42 -2.75673 -0.00001 -0.00376 -0.00062 -0.00438 -2.76111 D43 -0.52869 -0.00000 -0.00363 -0.00055 -0.00418 -0.53287 D44 1.71159 -0.00001 -0.00379 -0.00062 -0.00441 1.70718 D45 1.64596 0.00002 -0.00055 0.00010 -0.00044 1.64552 D46 -0.58244 0.00001 -0.00075 0.00006 -0.00070 -0.58313 D47 -2.81170 0.00001 -0.00058 0.00016 -0.00042 -2.81211 D48 -3.07353 0.00001 0.00296 0.00028 0.00324 -3.07029 D49 1.37023 0.00001 0.00314 0.00040 0.00354 1.37377 D50 -0.84581 0.00001 0.00309 0.00035 0.00344 -0.84237 Item Value Threshold Converged? Maximum Force 0.000345 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.014064 0.010000 NO RMS Displacement 0.002851 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685306 0.000000 3 C 5.780696 2.496204 0.000000 4 C 5.013548 3.769529 3.026656 0.000000 5 C 1.503113 2.310337 4.278460 3.785449 0.000000 6 C 4.280868 1.385365 1.503819 2.532596 2.777821 7 C 3.823512 2.400831 2.566559 1.465844 2.447458 8 C 2.532255 2.727549 3.832789 2.481706 1.423048 9 N 2.440125 1.347401 3.765370 4.270101 1.326953 10 O 2.793632 4.063724 4.978727 2.859136 2.362995 11 O 8.647324 5.838537 3.872489 4.927276 7.256437 12 O 8.412518 5.598601 3.172811 3.935390 6.955562 13 O 5.219093 4.777882 4.260219 1.233855 4.257816 14 O 8.799864 5.332937 3.144731 5.498642 7.312811 15 O 6.454969 3.449154 1.455367 3.139696 4.989210 16 P 8.052666 4.917113 2.621457 4.308718 6.577701 17 H 1.091547 3.857865 6.200074 5.883649 2.130103 18 H 1.096516 4.332619 6.267838 5.208464 2.155139 19 H 1.096519 4.330881 6.276691 5.209792 2.155141 20 H 4.507496 1.088339 2.697258 4.672480 3.267791 21 H 6.186961 2.573675 1.093138 4.097805 4.722912 22 H 6.285816 3.248472 1.096325 2.967138 4.805727 23 H 5.976985 4.126183 2.650632 1.100648 4.648818 24 H 3.779583 4.501672 4.906515 2.296661 3.182361 25 H 8.990877 6.082873 4.303096 5.681808 7.622946 26 H 9.321878 6.410482 3.930736 4.825556 7.855729 6 7 8 9 10 6 C 0.000000 7 C 1.419375 0.000000 8 C 2.426736 1.411088 0.000000 9 N 2.414129 2.804928 2.395950 0.000000 10 O 3.677565 2.416529 1.338955 3.584110 0.000000 11 O 4.872071 5.302631 6.540104 6.950329 7.316257 12 O 4.360450 4.637649 6.033671 6.765462 6.744359 13 O 3.663151 2.377179 2.836869 5.030502 2.602691 14 O 4.587667 5.529458 6.855193 6.658669 7.907218 15 O 2.410497 3.078995 4.374008 4.618317 5.365219 16 P 3.913170 4.560362 5.912428 6.157520 6.830288 17 H 4.748154 4.577345 3.427098 2.511282 3.865312 18 H 4.788648 4.169692 2.839063 3.172703 2.774761 19 H 4.788624 4.169715 2.838582 3.172030 2.774796 20 H 2.148962 3.398466 3.814949 2.067404 5.149646 21 H 2.145304 3.457121 4.569871 3.920149 5.811116 22 H 2.161941 2.868440 4.188964 4.433003 5.202242 23 H 2.753697 2.204373 3.460404 4.900496 3.957119 24 H 3.812782 2.408356 1.886099 4.279651 0.993456 25 H 5.293617 5.875956 7.054378 7.196154 7.904306 26 H 5.213993 5.548019 6.949864 7.617300 7.655706 11 12 13 14 15 11 O 0.000000 12 O 2.517391 0.000000 13 O 5.773227 4.778746 0.000000 14 O 2.622267 2.627106 6.612369 0.000000 15 O 2.492479 2.483279 4.276704 2.634346 0.000000 16 P 1.610150 1.616375 5.343152 1.478766 1.606467 17 H 9.162806 9.036543 6.210720 9.138098 6.944453 18 H 9.285944 8.789976 5.255038 9.374783 7.039290 19 H 8.736371 8.703212 5.260211 9.196570 6.733925 20 H 5.942475 5.836946 5.756296 5.070420 3.674797 21 H 4.219039 3.761077 5.330272 2.903879 2.082390 22 H 4.213478 2.796858 4.134046 3.280026 2.084853 23 H 4.128350 2.857063 2.013959 4.643868 2.553603 24 H 6.928901 6.215642 1.715163 7.669297 5.150950 25 H 0.971781 3.358261 6.572502 2.695767 2.975653 26 H 2.976890 0.971900 5.618655 2.722049 3.339846 16 17 18 19 20 16 P 0.000000 17 H 8.532194 0.000000 18 H 8.606086 1.786260 0.000000 19 H 8.334422 1.786100 1.757391 0.000000 20 H 4.952716 4.463945 5.187646 5.185122 0.000000 21 H 2.904303 6.429799 6.734126 6.761532 2.308807 22 H 2.789472 6.778702 6.607747 6.839011 3.500165 23 H 3.423188 6.776822 6.216050 6.214236 4.853303 24 H 6.493455 4.841989 3.726788 3.728087 5.582166 25 H 2.150919 9.414895 9.709470 9.070105 6.048158 26 H 2.163537 9.927721 9.673625 9.645928 6.561704 21 22 23 24 25 21 H 0.000000 22 H 1.773998 0.000000 23 H 3.735095 2.402277 0.000000 24 H 5.854652 4.997726 3.375922 0.000000 25 H 4.442774 4.786338 4.953561 7.603996 0.000000 26 H 4.365733 3.445207 3.731761 7.105183 3.719544 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.820300 -0.835266 0.464237 2 6 0 -1.379662 -1.920772 -0.287541 3 6 0 0.830649 -0.858456 -0.753423 4 6 0 -0.612321 1.769481 -0.338176 5 6 0 -3.349373 -0.798182 0.157075 6 6 0 -0.630630 -0.761984 -0.411624 7 6 0 -1.297561 0.478013 -0.232077 8 6 0 -2.678401 0.452790 0.057429 9 7 0 -2.698997 -1.941983 -0.014785 10 8 0 -3.403833 1.562574 0.244325 11 8 0 3.675373 0.308500 1.600707 12 8 0 3.259903 1.182267 -0.723336 13 8 0 -1.186234 2.852293 -0.194857 14 8 0 3.920139 -1.342574 -0.421749 15 8 0 1.614165 -0.332969 0.354756 16 15 0 3.199316 -0.181246 0.142591 17 1 0 -5.155709 -1.873341 0.501348 18 1 0 -5.394855 -0.292970 -0.296125 19 1 0 -5.034467 -0.348232 1.423029 20 1 0 -0.907400 -2.893047 -0.414559 21 1 0 1.114576 -1.900576 -0.921712 22 1 0 1.071107 -0.286995 -1.657603 23 1 0 0.466884 1.759523 -0.554149 24 1 0 -2.787181 2.334064 0.137094 25 1 0 4.008458 -0.443593 2.118171 26 1 0 4.111302 1.263272 -1.185016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9984312 0.2441604 0.2098001 264 basis functions, 512 primitive gaussians, 264 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.9999597020 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1158.39615679 A.U. after 8 cycles Convg = 0.8223D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000158245 RMS 0.000020811 Step number 35 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.84D+00 RLast= 1.36D-02 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00121 0.00166 0.00312 0.00437 0.00575 Eigenvalues --- 0.01152 0.01437 0.01687 0.01898 0.02011 Eigenvalues --- 0.02165 0.02221 0.02629 0.02837 0.04980 Eigenvalues --- 0.05251 0.07162 0.07292 0.07433 0.07663 Eigenvalues --- 0.09034 0.11850 0.14020 0.14123 0.14430 Eigenvalues --- 0.15207 0.15865 0.15979 0.16032 0.16126 Eigenvalues --- 0.16248 0.16477 0.17154 0.19622 0.20409 Eigenvalues --- 0.21537 0.22017 0.22435 0.23371 0.24083 Eigenvalues --- 0.24323 0.25006 0.25452 0.28155 0.29518 Eigenvalues --- 0.33517 0.34261 0.34475 0.34662 0.34720 Eigenvalues --- 0.34769 0.34967 0.37452 0.40433 0.42620 Eigenvalues --- 0.43761 0.45093 0.46242 0.48121 0.51301 Eigenvalues --- 0.52179 0.52815 0.57918 0.64467 0.75772 Eigenvalues --- 0.76977 0.78775 0.81766 0.88502 0.99106 Eigenvalues --- 0.99704 1.010021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.94187 -1.08977 -0.35864 1.16904 -0.54004 DIIS coeff's: -0.29398 0.22412 0.08136 -0.24902 0.23387 DIIS coeff's: -0.11038 -0.04726 0.01053 0.04624 -0.02578 DIIS coeff's: -0.03415 0.03636 0.00564 Cosine: 0.794 > 0.500 Length: 1.319 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00052191 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84047 0.00001 -0.00002 0.00002 0.00001 2.84048 R2 2.06273 -0.00001 -0.00005 0.00004 -0.00001 2.06272 R3 2.07212 0.00001 0.00004 -0.00003 0.00001 2.07213 R4 2.07212 -0.00000 -0.00000 0.00001 0.00001 2.07213 R5 2.61796 -0.00001 0.00001 -0.00002 -0.00001 2.61795 R6 2.54622 0.00001 -0.00001 0.00003 0.00002 2.54624 R7 2.05666 0.00000 0.00002 -0.00001 0.00001 2.05667 R8 2.84181 0.00001 0.00005 0.00000 0.00006 2.84186 R9 2.75025 -0.00003 -0.00014 -0.00003 -0.00017 2.75007 R10 2.06573 0.00000 0.00003 -0.00001 0.00002 2.06575 R11 2.07175 -0.00000 0.00000 0.00001 0.00001 2.07177 R12 2.77004 0.00001 0.00007 -0.00001 0.00005 2.77010 R13 2.33165 -0.00001 -0.00003 -0.00000 -0.00003 2.33162 R14 2.07992 0.00000 0.00000 0.00000 0.00001 2.07993 R15 2.68917 -0.00001 -0.00002 -0.00000 -0.00002 2.68915 R16 2.50758 -0.00000 -0.00003 0.00002 -0.00001 2.50757 R17 2.68223 0.00000 0.00001 -0.00000 0.00001 2.68224 R18 2.66657 -0.00000 -0.00004 -0.00000 -0.00004 2.66653 R19 2.53026 0.00003 0.00007 0.00000 0.00008 2.53033 R20 1.87736 -0.00001 -0.00016 0.00004 -0.00012 1.87724 R21 3.04274 -0.00007 -0.00018 -0.00002 -0.00020 3.04254 R22 1.83640 0.00001 -0.00001 0.00001 0.00000 1.83640 R23 3.05451 -0.00013 -0.00033 -0.00005 -0.00038 3.05413 R24 1.83662 0.00001 0.00003 -0.00001 0.00001 1.83664 R25 2.79446 0.00000 -0.00001 0.00000 -0.00000 2.79446 R26 3.03578 0.00016 0.00051 0.00002 0.00053 3.03631 A1 1.90828 -0.00001 -0.00000 -0.00004 -0.00005 1.90823 A2 1.93784 0.00001 -0.00002 0.00003 0.00001 1.93785 A3 1.93784 0.00001 -0.00005 0.00007 0.00002 1.93786 A4 1.91018 -0.00000 0.00003 0.00002 0.00005 1.91022 A5 1.90992 0.00001 0.00010 -0.00006 0.00004 1.90996 A6 1.85910 -0.00001 -0.00005 -0.00002 -0.00007 1.85903 A7 2.16604 -0.00000 -0.00001 0.00001 0.00000 2.16604 A8 2.09691 0.00000 0.00002 -0.00003 -0.00000 2.09691 A9 2.02023 0.00000 -0.00002 0.00001 -0.00000 2.02023 A10 1.90382 0.00000 -0.00003 0.00002 -0.00000 1.90382 A11 1.92681 -0.00001 -0.00008 0.00000 -0.00008 1.92673 A12 1.94673 -0.00000 -0.00006 0.00000 -0.00006 1.94667 A13 1.89822 0.00000 0.00011 0.00000 0.00011 1.89833 A14 1.89832 0.00000 0.00010 -0.00000 0.00010 1.89842 A15 1.88913 -0.00000 -0.00004 -0.00003 -0.00006 1.88907 A16 2.14998 0.00000 0.00003 -0.00002 0.00000 2.14998 A17 2.05397 -0.00000 -0.00007 0.00002 -0.00005 2.05393 A18 2.07923 -0.00000 0.00004 0.00000 0.00004 2.07927 A19 2.09140 -0.00001 -0.00011 0.00004 -0.00007 2.09133 A20 2.07697 0.00001 0.00012 -0.00003 0.00009 2.07705 A21 2.11481 -0.00000 -0.00000 -0.00001 -0.00001 2.11480 A22 2.08527 0.00000 0.00002 0.00002 0.00004 2.08531 A23 2.05484 -0.00000 -0.00001 -0.00000 -0.00002 2.05482 A24 2.14287 -0.00000 -0.00001 -0.00002 -0.00003 2.14285 A25 2.14229 -0.00001 -0.00004 0.00000 -0.00004 2.14225 A26 2.08065 0.00001 0.00003 0.00000 0.00003 2.08068 A27 2.06025 0.00000 0.00001 -0.00000 0.00000 2.06025 A28 2.08458 0.00000 0.00001 0.00002 0.00002 2.08460 A29 2.05261 -0.00002 -0.00005 -0.00003 -0.00008 2.05253 A30 2.14599 0.00001 0.00005 0.00001 0.00006 2.14605 A31 2.08583 0.00000 0.00001 -0.00001 -0.00000 2.08583 A32 1.86742 0.00000 0.00001 0.00003 0.00004 1.86746 A33 1.92639 0.00001 0.00008 0.00007 0.00015 1.92655 A34 1.93652 0.00001 0.00010 0.00002 0.00012 1.93664 A35 2.05416 -0.00000 -0.00007 -0.00003 -0.00010 2.05405 A36 1.79002 -0.00000 0.00004 -0.00001 0.00002 1.79005 A37 2.02678 0.00000 0.00010 -0.00001 0.00009 2.02687 A38 1.77304 -0.00000 -0.00006 -0.00002 -0.00007 1.77296 A39 2.02613 0.00000 -0.00003 0.00009 0.00006 2.02619 A40 1.75932 0.00000 0.00003 0.00002 0.00004 1.75936 A41 2.04565 -0.00001 -0.00008 -0.00007 -0.00014 2.04551 D1 -3.14080 -0.00001 -0.00080 -0.00008 -0.00088 3.14151 D2 -0.00089 -0.00001 -0.00079 -0.00007 -0.00087 -0.00176 D3 1.03304 -0.00000 -0.00082 -0.00009 -0.00091 1.03213 D4 -2.11024 -0.00000 -0.00082 -0.00009 -0.00090 -2.11114 D5 -1.03178 -0.00000 -0.00071 -0.00013 -0.00085 -1.03262 D6 2.10813 0.00000 -0.00071 -0.00013 -0.00084 2.10730 D7 -3.11431 -0.00000 0.00001 -0.00006 -0.00005 -3.11436 D8 0.00632 -0.00000 -0.00002 -0.00005 -0.00007 0.00625 D9 0.02406 -0.00000 0.00000 -0.00008 -0.00008 0.02399 D10 -3.13849 -0.00000 -0.00002 -0.00007 -0.00009 -3.13858 D11 -0.00545 0.00000 0.00002 0.00004 0.00006 -0.00539 D12 3.13923 0.00000 0.00002 0.00006 0.00009 3.13931 D13 -2.02915 0.00000 0.00004 -0.00007 -0.00003 -2.02918 D14 1.13451 0.00000 0.00006 -0.00007 -0.00001 1.13450 D15 0.05569 0.00000 0.00011 -0.00005 0.00006 0.05575 D16 -3.06384 0.00000 0.00013 -0.00006 0.00008 -3.06376 D17 2.15676 -0.00000 -0.00003 -0.00008 -0.00011 2.15664 D18 -0.96277 -0.00000 -0.00001 -0.00009 -0.00010 -0.96286 D19 -3.02233 -0.00000 -0.00039 0.00002 -0.00037 -3.02271 D20 1.15837 0.00000 -0.00035 0.00000 -0.00034 1.15803 D21 -0.89550 -0.00000 -0.00042 0.00004 -0.00038 -0.89589 D22 3.13055 -0.00000 -0.00021 -0.00003 -0.00024 3.13031 D23 -0.00864 -0.00000 -0.00017 -0.00006 -0.00023 -0.00887 D24 -0.01361 -0.00000 -0.00033 0.00001 -0.00033 -0.01394 D25 3.13039 -0.00000 -0.00029 -0.00003 -0.00032 3.13007 D26 -3.14092 0.00000 -0.00008 0.00002 -0.00006 -3.14099 D27 -0.00130 -0.00000 -0.00011 0.00005 -0.00007 -0.00137 D28 0.00239 -0.00000 -0.00009 0.00001 -0.00007 0.00232 D29 -3.14118 -0.00000 -0.00012 0.00004 -0.00008 -3.14125 D30 -3.13899 -0.00000 0.00003 -0.00003 0.00000 -3.13898 D31 0.00090 -0.00000 0.00003 -0.00002 0.00001 0.00091 D32 3.14129 0.00000 0.00001 0.00000 0.00001 3.14130 D33 -0.00268 0.00000 -0.00004 0.00004 0.00000 -0.00268 D34 -0.02201 0.00000 -0.00002 0.00001 -0.00001 -0.02201 D35 3.11720 -0.00000 -0.00006 0.00005 -0.00001 3.11719 D36 3.13793 0.00000 0.00005 0.00001 0.00006 3.13798 D37 -0.00158 0.00000 0.00007 -0.00002 0.00006 -0.00152 D38 -0.00137 0.00000 0.00009 -0.00003 0.00006 -0.00131 D39 -3.14088 0.00000 0.00012 -0.00005 0.00007 -3.14081 D40 -3.13800 0.00000 0.00014 0.00004 0.00018 -3.13782 D41 0.00155 0.00000 0.00011 0.00006 0.00017 0.00172 D42 -2.76111 -0.00001 -0.00037 -0.00018 -0.00055 -2.76165 D43 -0.53287 0.00000 -0.00031 -0.00008 -0.00039 -0.53326 D44 1.70718 -0.00001 -0.00039 -0.00019 -0.00058 1.70660 D45 1.64552 0.00002 0.00049 0.00024 0.00073 1.64624 D46 -0.58313 0.00001 0.00035 0.00020 0.00055 -0.58258 D47 -2.81211 0.00001 0.00044 0.00022 0.00066 -2.81145 D48 -3.07029 0.00000 0.00089 0.00005 0.00094 -3.06935 D49 1.37377 0.00000 0.00086 0.00006 0.00092 1.37469 D50 -0.84237 -0.00000 0.00092 -0.00002 0.00090 -0.84147 Item Value Threshold Converged? Maximum Force 0.000158 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.002219 0.010000 YES RMS Displacement 0.000522 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5031 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3854 -DE/DX = 0.0 ! ! R6 R(2,9) 1.3474 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,6) 1.5038 -DE/DX = 0.0 ! ! R9 R(3,15) 1.4554 -DE/DX = 0.0 ! ! R10 R(3,21) 1.0931 -DE/DX = 0.0 ! ! R11 R(3,22) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,7) 1.4658 -DE/DX = 0.0 ! ! R13 R(4,13) 1.2339 -DE/DX = 0.0 ! ! R14 R(4,23) 1.1006 -DE/DX = 0.0 ! ! R15 R(5,8) 1.423 -DE/DX = 0.0 ! ! R16 R(5,9) 1.327 -DE/DX = 0.0 ! ! R17 R(6,7) 1.4194 -DE/DX = 0.0 ! ! R18 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R19 R(8,10) 1.339 -DE/DX = 0.0 ! ! R20 R(10,24) 0.9935 -DE/DX = 0.0 ! ! R21 R(11,16) 1.6101 -DE/DX = -0.0001 ! ! R22 R(11,25) 0.9718 -DE/DX = 0.0 ! ! R23 R(12,16) 1.6164 -DE/DX = -0.0001 ! ! R24 R(12,26) 0.9719 -DE/DX = 0.0 ! ! R25 R(14,16) 1.4788 -DE/DX = 0.0 ! ! R26 R(15,16) 1.6065 -DE/DX = 0.0002 ! ! A1 A(5,1,17) 109.3361 -DE/DX = 0.0 ! ! A2 A(5,1,18) 111.03 -DE/DX = 0.0 ! ! A3 A(5,1,19) 111.0301 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.4451 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.4304 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.5186 -DE/DX = 0.0 ! ! A7 A(6,2,9) 124.1049 -DE/DX = 0.0 ! ! A8 A(6,2,20) 120.1444 -DE/DX = 0.0 ! ! A9 A(9,2,20) 115.7505 -DE/DX = 0.0 ! ! A10 A(6,3,15) 109.081 -DE/DX = 0.0 ! ! A11 A(6,3,21) 110.3979 -DE/DX = 0.0 ! ! A12 A(6,3,22) 111.5394 -DE/DX = 0.0 ! ! A13 A(15,3,21) 108.7602 -DE/DX = 0.0 ! ! A14 A(15,3,22) 108.7659 -DE/DX = 0.0 ! ! A15 A(21,3,22) 108.2394 -DE/DX = 0.0 ! ! A16 A(7,4,13) 123.1848 -DE/DX = 0.0 ! ! A17 A(7,4,23) 117.684 -DE/DX = 0.0 ! ! A18 A(13,4,23) 119.131 -DE/DX = 0.0 ! ! A19 A(1,5,8) 119.8285 -DE/DX = 0.0 ! ! A20 A(1,5,9) 119.0015 -DE/DX = 0.0 ! ! A21 A(8,5,9) 121.17 -DE/DX = 0.0 ! ! A22 A(2,6,3) 119.4773 -DE/DX = 0.0 ! ! A23 A(2,6,7) 117.7336 -DE/DX = 0.0 ! ! A24 A(3,6,7) 122.7776 -DE/DX = 0.0 ! ! A25 A(4,7,6) 122.744 -DE/DX = 0.0 ! ! A26 A(4,7,8) 119.2124 -DE/DX = 0.0 ! ! A27 A(6,7,8) 118.0434 -DE/DX = 0.0 ! ! A28 A(5,8,7) 119.4377 -DE/DX = 0.0 ! ! A29 A(5,8,10) 117.606 -DE/DX = 0.0 ! ! A30 A(7,8,10) 122.9562 -DE/DX = 0.0 ! ! A31 A(2,9,5) 119.5095 -DE/DX = 0.0 ! ! A32 A(8,10,24) 106.9953 -DE/DX = 0.0 ! ! A33 A(16,11,25) 110.3743 -DE/DX = 0.0 ! ! A34 A(16,12,26) 110.9546 -DE/DX = 0.0 ! ! A35 A(3,15,16) 117.6945 -DE/DX = 0.0 ! ! A36 A(11,16,12) 102.5608 -DE/DX = 0.0 ! ! A37 A(11,16,14) 116.1259 -DE/DX = 0.0 ! ! A38 A(11,16,15) 101.5875 -DE/DX = 0.0 ! ! A39 A(12,16,14) 116.0887 -DE/DX = 0.0 ! ! A40 A(12,16,15) 100.8016 -DE/DX = 0.0 ! ! A41 A(14,16,15) 117.2073 -DE/DX = 0.0 ! ! D1 D(17,1,5,8) 180.0454 -DE/DX = 0.0 ! ! D2 D(17,1,5,9) -0.0511 -DE/DX = 0.0 ! ! D3 D(18,1,5,8) 59.1888 -DE/DX = 0.0 ! ! D4 D(18,1,5,9) -120.9076 -DE/DX = 0.0 ! ! D5 D(19,1,5,8) -59.1164 -DE/DX = 0.0 ! ! D6 D(19,1,5,9) 120.7871 -DE/DX = 0.0 ! ! D7 D(9,2,6,3) -178.437 -DE/DX = 0.0 ! ! D8 D(9,2,6,7) 0.3619 -DE/DX = 0.0 ! ! D9 D(20,2,6,3) 1.3788 -DE/DX = 0.0 ! ! D10 D(20,2,6,7) -179.8223 -DE/DX = 0.0 ! ! D11 D(6,2,9,5) -0.3123 -DE/DX = 0.0 ! ! D12 D(20,2,9,5) 179.8645 -DE/DX = 0.0 ! ! D13 D(15,3,6,2) -116.2618 -DE/DX = 0.0 ! ! D14 D(15,3,6,7) 65.0026 -DE/DX = 0.0 ! ! D15 D(21,3,6,2) 3.1906 -DE/DX = 0.0 ! ! D16 D(21,3,6,7) -175.545 -DE/DX = 0.0 ! ! D17 D(22,3,6,2) 123.573 -DE/DX = 0.0 ! ! D18 D(22,3,6,7) -55.1625 -DE/DX = 0.0 ! ! D19 D(6,3,15,16) -173.167 -DE/DX = 0.0 ! ! D20 D(21,3,15,16) 66.3699 -DE/DX = 0.0 ! ! D21 D(22,3,15,16) -51.3085 -DE/DX = 0.0 ! ! D22 D(13,4,7,6) 179.367 -DE/DX = 0.0 ! ! D23 D(13,4,7,8) -0.4951 -DE/DX = 0.0 ! ! D24 D(23,4,7,6) -0.7799 -DE/DX = 0.0 ! ! D25 D(23,4,7,8) 179.358 -DE/DX = 0.0 ! ! D26 D(1,5,8,7) -179.9616 -DE/DX = 0.0 ! ! D27 D(1,5,8,10) -0.0747 -DE/DX = 0.0 ! ! D28 D(9,5,8,7) 0.137 -DE/DX = 0.0 ! ! D29 D(9,5,8,10) -179.9761 -DE/DX = 0.0 ! ! D30 D(1,5,9,2) -179.8507 -DE/DX = 0.0 ! ! D31 D(8,5,9,2) 0.0515 -DE/DX = 0.0 ! ! D32 D(2,6,7,4) 179.9827 -DE/DX = 0.0 ! ! D33 D(2,6,7,8) -0.1537 -DE/DX = 0.0 ! ! D34 D(3,6,7,4) -1.261 -DE/DX = 0.0 ! ! D35 D(3,6,7,8) 178.6026 -DE/DX = 0.0 ! ! D36 D(4,7,8,5) 179.79 -DE/DX = 0.0 ! ! D37 D(4,7,8,10) -0.0906 -DE/DX = 0.0 ! ! D38 D(6,7,8,5) -0.0785 -DE/DX = 0.0 ! ! D39 D(6,7,8,10) -179.9591 -DE/DX = 0.0 ! ! D40 D(5,8,10,24) -179.7939 -DE/DX = 0.0 ! ! D41 D(7,8,10,24) 0.0887 -DE/DX = 0.0 ! ! D42 D(25,11,16,12) -158.1998 -DE/DX = 0.0 ! ! D43 D(25,11,16,14) -30.5311 -DE/DX = 0.0 ! ! D44 D(25,11,16,15) 97.8143 -DE/DX = 0.0 ! ! D45 D(26,12,16,11) 94.2812 -DE/DX = 0.0 ! ! D46 D(26,12,16,14) -33.4111 -DE/DX = 0.0 ! ! D47 D(26,12,16,15) -161.1223 -DE/DX = 0.0 ! ! D48 D(3,15,16,11) -175.9145 -DE/DX = 0.0 ! ! D49 D(3,15,16,12) 78.7112 -DE/DX = 0.0 ! ! D50 D(3,15,16,14) -48.2643 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685306 0.000000 3 C 5.780696 2.496204 0.000000 4 C 5.013548 3.769529 3.026656 0.000000 5 C 1.503113 2.310337 4.278460 3.785449 0.000000 6 C 4.280868 1.385365 1.503819 2.532596 2.777821 7 C 3.823512 2.400831 2.566559 1.465844 2.447458 8 C 2.532255 2.727549 3.832789 2.481706 1.423048 9 N 2.440125 1.347401 3.765370 4.270101 1.326953 10 O 2.793632 4.063724 4.978727 2.859136 2.362995 11 O 8.647324 5.838537 3.872489 4.927276 7.256437 12 O 8.412518 5.598601 3.172811 3.935390 6.955562 13 O 5.219093 4.777882 4.260219 1.233855 4.257816 14 O 8.799864 5.332937 3.144731 5.498642 7.312811 15 O 6.454969 3.449154 1.455367 3.139696 4.989210 16 P 8.052666 4.917113 2.621457 4.308718 6.577701 17 H 1.091547 3.857865 6.200074 5.883649 2.130103 18 H 1.096516 4.332619 6.267838 5.208464 2.155139 19 H 1.096519 4.330881 6.276691 5.209792 2.155141 20 H 4.507496 1.088339 2.697258 4.672480 3.267791 21 H 6.186961 2.573675 1.093138 4.097805 4.722912 22 H 6.285816 3.248472 1.096325 2.967138 4.805727 23 H 5.976985 4.126183 2.650632 1.100648 4.648818 24 H 3.779583 4.501672 4.906515 2.296661 3.182361 25 H 8.990877 6.082873 4.303096 5.681808 7.622946 26 H 9.321878 6.410482 3.930736 4.825556 7.855729 6 7 8 9 10 6 C 0.000000 7 C 1.419375 0.000000 8 C 2.426736 1.411088 0.000000 9 N 2.414129 2.804928 2.395950 0.000000 10 O 3.677565 2.416529 1.338955 3.584110 0.000000 11 O 4.872071 5.302631 6.540104 6.950329 7.316257 12 O 4.360450 4.637649 6.033671 6.765462 6.744359 13 O 3.663151 2.377179 2.836869 5.030502 2.602691 14 O 4.587667 5.529458 6.855193 6.658669 7.907218 15 O 2.410497 3.078995 4.374008 4.618317 5.365219 16 P 3.913170 4.560362 5.912428 6.157520 6.830288 17 H 4.748154 4.577345 3.427098 2.511282 3.865312 18 H 4.788648 4.169692 2.839063 3.172703 2.774761 19 H 4.788624 4.169715 2.838582 3.172030 2.774796 20 H 2.148962 3.398466 3.814949 2.067404 5.149646 21 H 2.145304 3.457121 4.569871 3.920149 5.811116 22 H 2.161941 2.868440 4.188964 4.433003 5.202242 23 H 2.753697 2.204373 3.460404 4.900496 3.957119 24 H 3.812782 2.408356 1.886099 4.279651 0.993456 25 H 5.293617 5.875956 7.054378 7.196154 7.904306 26 H 5.213993 5.548019 6.949864 7.617300 7.655706 11 12 13 14 15 11 O 0.000000 12 O 2.517391 0.000000 13 O 5.773227 4.778746 0.000000 14 O 2.622267 2.627106 6.612369 0.000000 15 O 2.492479 2.483279 4.276704 2.634346 0.000000 16 P 1.610150 1.616375 5.343152 1.478766 1.606467 17 H 9.162806 9.036543 6.210720 9.138098 6.944453 18 H 9.285944 8.789976 5.255038 9.374783 7.039290 19 H 8.736371 8.703212 5.260211 9.196570 6.733925 20 H 5.942475 5.836946 5.756296 5.070420 3.674797 21 H 4.219039 3.761077 5.330272 2.903879 2.082390 22 H 4.213478 2.796858 4.134046 3.280026 2.084853 23 H 4.128350 2.857063 2.013959 4.643868 2.553603 24 H 6.928901 6.215642 1.715163 7.669297 5.150950 25 H 0.971781 3.358261 6.572502 2.695767 2.975653 26 H 2.976890 0.971900 5.618655 2.722049 3.339846 16 17 18 19 20 16 P 0.000000 17 H 8.532194 0.000000 18 H 8.606086 1.786260 0.000000 19 H 8.334422 1.786100 1.757391 0.000000 20 H 4.952716 4.463945 5.187646 5.185122 0.000000 21 H 2.904303 6.429799 6.734126 6.761532 2.308807 22 H 2.789472 6.778702 6.607747 6.839011 3.500165 23 H 3.423188 6.776822 6.216050 6.214236 4.853303 24 H 6.493455 4.841989 3.726788 3.728087 5.582166 25 H 2.150919 9.414895 9.709470 9.070105 6.048158 26 H 2.163537 9.927721 9.673625 9.645928 6.561704 21 22 23 24 25 21 H 0.000000 22 H 1.773998 0.000000 23 H 3.735095 2.402277 0.000000 24 H 5.854652 4.997726 3.375922 0.000000 25 H 4.442774 4.786338 4.953561 7.603996 0.000000 26 H 4.365733 3.445207 3.731761 7.105183 3.719544 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.820300 -0.835266 0.464237 2 6 0 -1.379662 -1.920772 -0.287541 3 6 0 0.830649 -0.858456 -0.753423 4 6 0 -0.612321 1.769481 -0.338176 5 6 0 -3.349373 -0.798182 0.157075 6 6 0 -0.630630 -0.761984 -0.411624 7 6 0 -1.297561 0.478013 -0.232077 8 6 0 -2.678401 0.452790 0.057429 9 7 0 -2.698997 -1.941983 -0.014785 10 8 0 -3.403833 1.562574 0.244325 11 8 0 3.675373 0.308500 1.600707 12 8 0 3.259903 1.182267 -0.723336 13 8 0 -1.186234 2.852293 -0.194857 14 8 0 3.920139 -1.342574 -0.421749 15 8 0 1.614165 -0.332969 0.354756 16 15 0 3.199316 -0.181246 0.142591 17 1 0 -5.155709 -1.873341 0.501348 18 1 0 -5.394855 -0.292970 -0.296125 19 1 0 -5.034467 -0.348232 1.423029 20 1 0 -0.907400 -2.893047 -0.414559 21 1 0 1.114576 -1.900576 -0.921712 22 1 0 1.071107 -0.286995 -1.657603 23 1 0 0.466884 1.759523 -0.554149 24 1 0 -2.787181 2.334064 0.137094 25 1 0 4.008458 -0.443593 2.118171 26 1 0 4.111302 1.263272 -1.185016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9984312 0.2441604 0.2098001 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.25917 -19.20574 -19.20380 -19.19810 -19.18959 Alpha occ. eigenvalues -- -19.17519 -19.12665 -14.34576 -10.29840 -10.27952 Alpha occ. eigenvalues -- -10.27466 -10.24228 -10.23009 -10.22749 -10.22496 Alpha occ. eigenvalues -- -10.18486 -6.70457 -4.86851 -4.86825 -4.86658 Alpha occ. eigenvalues -- -1.11491 -1.08719 -1.05751 -1.05384 -1.05271 Alpha occ. eigenvalues -- -0.97593 -0.95519 -0.84061 -0.79222 -0.75246 Alpha occ. eigenvalues -- -0.69427 -0.68643 -0.64741 -0.62778 -0.60441 Alpha occ. eigenvalues -- -0.56888 -0.55409 -0.53647 -0.52794 -0.50414 Alpha occ. eigenvalues -- -0.48706 -0.47069 -0.46710 -0.46162 -0.45572 Alpha occ. eigenvalues -- -0.44140 -0.44055 -0.41898 -0.41251 -0.40742 Alpha occ. eigenvalues -- -0.39025 -0.38964 -0.38732 -0.37754 -0.37155 Alpha occ. eigenvalues -- -0.36511 -0.36393 -0.33863 -0.30891 -0.30757 Alpha occ. eigenvalues -- -0.29141 -0.28965 -0.26161 -0.24247 Alpha virt. eigenvalues -- -0.08985 -0.02113 0.01782 0.02256 0.05912 Alpha virt. eigenvalues -- 0.08884 0.10157 0.11061 0.11402 0.11527 Alpha virt. eigenvalues -- 0.13447 0.14013 0.14052 0.15536 0.16027 Alpha virt. eigenvalues -- 0.16885 0.17271 0.19326 0.20780 0.21986 Alpha virt. eigenvalues -- 0.23252 0.25210 0.25736 0.28772 0.30901 Alpha virt. eigenvalues -- 0.33393 0.34136 0.34983 0.35871 0.38065 Alpha virt. eigenvalues -- 0.39506 0.41145 0.43450 0.47575 0.48313 Alpha virt. eigenvalues -- 0.50622 0.52802 0.53268 0.53912 0.54989 Alpha virt. eigenvalues -- 0.56379 0.56440 0.57168 0.57305 0.59567 Alpha virt. eigenvalues -- 0.61380 0.62386 0.64332 0.65400 0.66297 Alpha virt. eigenvalues -- 0.67279 0.71417 0.71649 0.71879 0.74708 Alpha virt. eigenvalues -- 0.75424 0.75753 0.77913 0.79718 0.81002 Alpha virt. eigenvalues -- 0.82499 0.83929 0.84459 0.85682 0.86212 Alpha virt. eigenvalues -- 0.87367 0.87899 0.89781 0.90717 0.91286 Alpha virt. eigenvalues -- 0.92805 0.93070 0.93977 0.95158 0.95700 Alpha virt. eigenvalues -- 0.96778 0.97475 0.98764 0.99506 0.99857 Alpha virt. eigenvalues -- 1.00387 1.02111 1.04914 1.05685 1.07489 Alpha virt. eigenvalues -- 1.09047 1.09522 1.13212 1.15921 1.16320 Alpha virt. eigenvalues -- 1.17691 1.18065 1.20648 1.22045 1.22886 Alpha virt. eigenvalues -- 1.25441 1.26028 1.29719 1.30201 1.34840 Alpha virt. eigenvalues -- 1.35348 1.36573 1.39848 1.41172 1.42258 Alpha virt. eigenvalues -- 1.43712 1.45843 1.47840 1.49429 1.49708 Alpha virt. eigenvalues -- 1.53732 1.57283 1.61576 1.66072 1.67142 Alpha virt. eigenvalues -- 1.68426 1.69145 1.69855 1.70828 1.72212 Alpha virt. eigenvalues -- 1.72671 1.73254 1.73830 1.74796 1.76411 Alpha virt. eigenvalues -- 1.79352 1.80565 1.81873 1.82648 1.84179 Alpha virt. eigenvalues -- 1.84466 1.85803 1.87990 1.89737 1.90593 Alpha virt. eigenvalues -- 1.92149 1.94763 1.96609 1.98575 2.00507 Alpha virt. eigenvalues -- 2.01852 2.03748 2.07432 2.10522 2.12418 Alpha virt. eigenvalues -- 2.14788 2.17659 2.19784 2.20602 2.23773 Alpha virt. eigenvalues -- 2.27047 2.28720 2.29935 2.31692 2.32023 Alpha virt. eigenvalues -- 2.33920 2.34612 2.35911 2.36771 2.37541 Alpha virt. eigenvalues -- 2.39394 2.41950 2.48026 2.49513 2.49936 Alpha virt. eigenvalues -- 2.53479 2.55798 2.61619 2.63172 2.65750 Alpha virt. eigenvalues -- 2.68634 2.69902 2.71279 2.73864 2.79875 Alpha virt. eigenvalues -- 2.82372 2.84613 2.87008 2.92051 2.93005 Alpha virt. eigenvalues -- 2.94440 3.04092 3.23316 3.42439 3.48637 Alpha virt. eigenvalues -- 3.68420 3.74571 3.86583 3.90734 3.94782 Alpha virt. eigenvalues -- 3.98727 4.10516 4.12045 4.17662 4.20298 Alpha virt. eigenvalues -- 4.32339 4.33891 4.46050 4.50039 4.74129 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.502853 2 C -0.036069 3 C -0.157236 4 C 0.215007 5 C 0.284453 6 C 0.094259 7 C 0.035518 8 C 0.268312 9 N -0.455753 10 O -0.635923 11 O -0.614231 12 O -0.647289 13 O -0.461564 14 O -0.552734 15 O -0.509957 16 P 1.134007 17 H 0.174839 18 H 0.172957 19 H 0.173937 20 H 0.146049 21 H 0.191579 22 H 0.173706 23 H 0.169635 24 H 0.447202 25 H 0.447605 26 H 0.444542 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018880 2 C 0.109980 3 C 0.208049 4 C 0.384643 5 C 0.284453 6 C 0.094259 7 C 0.035518 8 C 0.268312 9 N -0.455753 10 O -0.188720 11 O -0.166625 12 O -0.202746 13 O -0.461564 14 O -0.552734 15 O -0.509957 16 P 1.134007 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4942.1820 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5722 Y= 0.0246 Z= -0.4612 Tot= 1.6387 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H10N1O6P1\MILO\17-Jan-2007\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\pyridoxal_5_phosphate_3320\\0,1\C ,-2.6135921625,4.1117736502,-0.6410369423\C,-2.1335229266,0.4709251884 ,-0.9496433107\C,-0.2604362345,-1.1671409564,-0.751348903\C,1.44872008 82,1.2322162361,-0.0567168861\C,-1.9652789149,2.7556992856,-0.65105172 59\C,-0.7955724292,0.2362986658,-0.6774773172\C,0.0203914874,1.3542458 888,-0.3627983442\C,-0.5799781025,2.631182402,-0.3502169302\N,-2.70352 56487,1.6917884271,-0.9406910745\O,0.0967113254,3.7514640832,-0.067618 0558\O,1.1683440407,-3.0908753904,2.2906900359\O,2.4294825267,-2.57197 28422,0.174672958\O,2.1679766406,2.1995046517,0.2067603253\O,0.3343775 89,-4.151419694,0.0421288441\O,0.1900438111,-1.5747773064,0.571146775\ P,0.9560491661,-2.9811150452,0.6983753285\H,-3.6707183222,4.0088510925 ,-0.8927638781\H,-2.130846632,4.7840360293,-1.3603198154\H,-2.51741417 01,4.5866510306,0.3426268284\H,-2.7953760028,-0.3581405533,-1.19271211 95\H,-1.0414338712,-1.8556559748,-1.0844251185\H,0.582040097,-1.240471 5009,-1.4490491788\H,1.8886817238,0.2233461971,-0.0630990077\H,1.03682 04097,3.4853191892,0.1121505275\H,0.4772696563,-3.6477072078,2.6865603 411\H,2.9350468625,-3.3586117908,-0.0902658881\\Version=IA64L-G03RevC. 02\State=1-A\HF=-1158.3961568\RMSD=8.223e-09\RMSF=3.940e-05\Dipole=0.2 815581,-0.5772994,-0.0555867\PG=C01 [X(C8H10N1O6P1)]\\@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 1 hours 17 minutes 27.6 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 23:35:52 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23467.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26946. 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 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------------- pyridoxal_5_phosphate_3320 -------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-2.6135921625,4.1117736502,-0.6410369423 C,0,-2.1335229266,0.4709251884,-0.9496433107 C,0,-0.2604362345,-1.1671409564,-0.751348903 C,0,1.4487200882,1.2322162361,-0.0567168861 C,0,-1.9652789149,2.7556992856,-0.6510517259 C,0,-0.7955724292,0.2362986658,-0.6774773172 C,0,0.0203914874,1.3542458888,-0.3627983442 C,0,-0.5799781025,2.631182402,-0.3502169302 N,0,-2.7035256487,1.6917884271,-0.9406910745 O,0,0.0967113254,3.7514640832,-0.0676180558 O,0,1.1683440407,-3.0908753904,2.2906900359 O,0,2.4294825267,-2.5719728422,0.174672958 O,0,2.1679766406,2.1995046517,0.2067603253 O,0,0.334377589,-4.151419694,0.0421288441 O,0,0.1900438111,-1.5747773064,0.571146775 P,0,0.9560491661,-2.9811150452,0.6983753285 H,0,-3.6707183222,4.0088510925,-0.8927638781 H,0,-2.130846632,4.7840360293,-1.3603198154 H,0,-2.5174141701,4.5866510306,0.3426268284 H,0,-2.7953760028,-0.3581405533,-1.1927121195 H,0,-1.0414338712,-1.8556559748,-1.0844251185 H,0,0.582040097,-1.2404715009,-1.4490491788 H,0,1.8886817238,0.2233461971,-0.0630990077 H,0,1.0368204097,3.4853191892,0.1121505275 H,0,0.4772696563,-3.6477072078,2.6865603411 H,0,2.9350468625,-3.3586117908,-0.0902658881 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685306 0.000000 3 C 5.780696 2.496204 0.000000 4 C 5.013548 3.769529 3.026656 0.000000 5 C 1.503113 2.310337 4.278460 3.785449 0.000000 6 C 4.280868 1.385365 1.503819 2.532596 2.777821 7 C 3.823512 2.400831 2.566559 1.465844 2.447458 8 C 2.532255 2.727549 3.832789 2.481706 1.423048 9 N 2.440125 1.347401 3.765370 4.270101 1.326953 10 O 2.793632 4.063724 4.978727 2.859136 2.362995 11 O 8.647324 5.838537 3.872489 4.927276 7.256437 12 O 8.412518 5.598601 3.172811 3.935390 6.955562 13 O 5.219093 4.777882 4.260219 1.233855 4.257816 14 O 8.799864 5.332937 3.144731 5.498642 7.312811 15 O 6.454969 3.449154 1.455367 3.139696 4.989210 16 P 8.052666 4.917113 2.621457 4.308718 6.577701 17 H 1.091547 3.857865 6.200074 5.883649 2.130103 18 H 1.096516 4.332619 6.267838 5.208464 2.155139 19 H 1.096519 4.330881 6.276691 5.209792 2.155141 20 H 4.507496 1.088339 2.697258 4.672480 3.267791 21 H 6.186961 2.573675 1.093138 4.097805 4.722912 22 H 6.285816 3.248472 1.096325 2.967138 4.805727 23 H 5.976985 4.126183 2.650632 1.100648 4.648818 24 H 3.779583 4.501672 4.906515 2.296661 3.182361 25 H 8.990877 6.082873 4.303096 5.681808 7.622946 26 H 9.321878 6.410482 3.930736 4.825556 7.855729 6 7 8 9 10 6 C 0.000000 7 C 1.419375 0.000000 8 C 2.426736 1.411088 0.000000 9 N 2.414129 2.804928 2.395950 0.000000 10 O 3.677565 2.416529 1.338955 3.584110 0.000000 11 O 4.872071 5.302631 6.540104 6.950329 7.316257 12 O 4.360450 4.637649 6.033671 6.765462 6.744359 13 O 3.663151 2.377179 2.836869 5.030502 2.602691 14 O 4.587667 5.529458 6.855193 6.658669 7.907218 15 O 2.410497 3.078995 4.374008 4.618317 5.365219 16 P 3.913170 4.560362 5.912428 6.157520 6.830288 17 H 4.748154 4.577345 3.427098 2.511282 3.865312 18 H 4.788648 4.169692 2.839063 3.172703 2.774761 19 H 4.788624 4.169715 2.838582 3.172030 2.774796 20 H 2.148962 3.398466 3.814949 2.067404 5.149646 21 H 2.145304 3.457121 4.569871 3.920149 5.811116 22 H 2.161941 2.868440 4.188964 4.433003 5.202242 23 H 2.753697 2.204373 3.460404 4.900496 3.957119 24 H 3.812782 2.408356 1.886099 4.279651 0.993456 25 H 5.293617 5.875956 7.054378 7.196154 7.904306 26 H 5.213993 5.548019 6.949864 7.617300 7.655706 11 12 13 14 15 11 O 0.000000 12 O 2.517391 0.000000 13 O 5.773227 4.778746 0.000000 14 O 2.622267 2.627106 6.612369 0.000000 15 O 2.492479 2.483279 4.276704 2.634346 0.000000 16 P 1.610150 1.616375 5.343152 1.478766 1.606467 17 H 9.162806 9.036543 6.210720 9.138098 6.944453 18 H 9.285944 8.789976 5.255038 9.374783 7.039290 19 H 8.736371 8.703212 5.260211 9.196570 6.733925 20 H 5.942475 5.836946 5.756296 5.070420 3.674797 21 H 4.219039 3.761077 5.330272 2.903879 2.082390 22 H 4.213478 2.796858 4.134046 3.280026 2.084853 23 H 4.128350 2.857063 2.013959 4.643868 2.553603 24 H 6.928901 6.215642 1.715163 7.669297 5.150950 25 H 0.971781 3.358261 6.572502 2.695767 2.975653 26 H 2.976890 0.971900 5.618655 2.722049 3.339846 16 17 18 19 20 16 P 0.000000 17 H 8.532194 0.000000 18 H 8.606086 1.786260 0.000000 19 H 8.334422 1.786100 1.757391 0.000000 20 H 4.952716 4.463945 5.187646 5.185122 0.000000 21 H 2.904303 6.429799 6.734126 6.761532 2.308807 22 H 2.789472 6.778702 6.607747 6.839011 3.500165 23 H 3.423188 6.776822 6.216050 6.214236 4.853303 24 H 6.493455 4.841989 3.726788 3.728087 5.582166 25 H 2.150919 9.414895 9.709470 9.070105 6.048158 26 H 2.163537 9.927721 9.673625 9.645928 6.561704 21 22 23 24 25 21 H 0.000000 22 H 1.773998 0.000000 23 H 3.735095 2.402277 0.000000 24 H 5.854652 4.997726 3.375922 0.000000 25 H 4.442774 4.786338 4.953561 7.603996 0.000000 26 H 4.365733 3.445207 3.731761 7.105183 3.719544 26 26 H 0.000000 Framework group C1[X(C8H10NO6P)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.820300 -0.835266 0.464237 2 6 0 -1.379662 -1.920772 -0.287541 3 6 0 0.830649 -0.858456 -0.753423 4 6 0 -0.612321 1.769481 -0.338176 5 6 0 -3.349373 -0.798182 0.157075 6 6 0 -0.630630 -0.761984 -0.411624 7 6 0 -1.297561 0.478013 -0.232077 8 6 0 -2.678401 0.452790 0.057429 9 7 0 -2.698997 -1.941983 -0.014785 10 8 0 -3.403833 1.562574 0.244325 11 8 0 3.675373 0.308500 1.600707 12 8 0 3.259903 1.182267 -0.723336 13 8 0 -1.186234 2.852293 -0.194857 14 8 0 3.920139 -1.342574 -0.421749 15 8 0 1.614165 -0.332969 0.354756 16 15 0 3.199316 -0.181246 0.142591 17 1 0 -5.155709 -1.873341 0.501348 18 1 0 -5.394855 -0.292970 -0.296125 19 1 0 -5.034467 -0.348232 1.423029 20 1 0 -0.907400 -2.893047 -0.414559 21 1 0 1.114576 -1.900576 -0.921712 22 1 0 1.071107 -0.286995 -1.657603 23 1 0 0.466884 1.759523 -0.554149 24 1 0 -2.787181 2.334064 0.137094 25 1 0 4.008458 -0.443593 2.118171 26 1 0 4.111302 1.263272 -1.185016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9984312 0.2441604 0.2098001 204 basis functions, 318 primitive gaussians, 204 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.9999597020 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -1151.34247802 A.U. after 13 cycles Convg = 0.3166D-08 -V/T = 2.0090 S**2 = 0.0000 NROrb= 204 NOA= 64 NOB= 64 NVA= 140 NVB= 140 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 184.2185 Anisotropy = 31.3642 XX= 201.9955 YX= 9.6428 ZX= -5.4184 XY= 5.7919 YY= 174.7961 ZY= -1.2483 XZ= -5.4832 YZ= -1.8169 ZZ= 175.8637 Eigenvalues: 172.7551 174.7724 205.1279 2 C Isotropic = 81.4748 Anisotropy = 116.1606 XX= 60.6246 YX= 51.6837 ZX= 21.1809 XY= 29.5739 YY= 30.3978 ZY= -10.6031 XZ= 25.2657 YZ= -12.0140 ZZ= 153.4021 Eigenvalues: -1.1624 86.6716 158.9152 3 C Isotropic = 146.4686 Anisotropy = 53.8000 XX= 155.5850 YX= 11.4379 ZX= 21.3679 XY= 8.5355 YY= 130.6516 ZY= 14.6771 XZ= 19.4018 YZ= 21.2384 ZZ= 153.1692 Eigenvalues: 120.6590 136.4115 182.3353 4 C Isotropic = 25.6078 Anisotropy = 151.3044 XX= -35.6631 YX= -13.9291 ZX= 33.6873 XY= -10.1082 YY= -6.9584 ZY= -2.4602 XZ= 33.4487 YZ= 0.8121 ZZ= 119.4451 Eigenvalues: -46.0635 -3.5904 126.4774 5 C Isotropic = 66.4606 Anisotropy = 143.3004 XX= 1.7684 YX= -10.5128 ZX= 33.1232 XY= 25.9452 YY= 42.3328 ZY= -9.1148 XZ= 31.9900 YZ= -0.8732 ZZ= 155.2805 Eigenvalues: -6.3565 43.7441 161.9942 6 C Isotropic = 93.6814 Anisotropy = 141.4130 XX= 33.4267 YX= 12.7627 ZX= 38.2115 XY= -14.8704 YY= 68.1771 ZY= 3.7515 XZ= 34.2879 YZ= -0.7725 ZZ= 179.4404 Eigenvalues: 24.8794 68.2080 187.9567 7 C Isotropic = 98.4272 Anisotropy = 136.0484 XX= 69.9137 YX= -4.3162 ZX= 25.7674 XY= 0.8613 YY= 42.4720 ZY= -5.3765 XZ= 27.5518 YZ= -6.3934 ZZ= 182.8960 Eigenvalues: 42.2092 63.9463 189.1261 8 C Isotropic = 66.4023 Anisotropy = 118.0856 XX= 50.3164 YX= -3.0481 ZX= 19.7273 XY= 9.1855 YY= 8.2866 ZY= -6.2673 XZ= 21.0940 YZ= -3.4225 ZZ= 140.6039 Eigenvalues: 7.7412 46.3396 145.1260 9 N Isotropic = -66.7254 Anisotropy = 521.9980 XX= -297.5728 YX= 116.5292 ZX= 124.4192 XY= 122.4171 YY= -156.7514 ZY= -39.2041 XZ= 124.8378 YZ= -34.2255 ZZ= 254.1478 Eigenvalues: -390.7387 -90.7109 281.2732 10 O Isotropic = 234.3452 Anisotropy = 172.0100 XX= 190.0598 YX= -29.9635 ZX= 32.5380 XY= -89.8514 YY= 171.5733 ZY= 14.1442 XZ= 35.9895 YZ= -0.2658 ZZ= 341.4025 Eigenvalues: 116.7594 237.2577 349.0185 11 O Isotropic = 258.1427 Anisotropy = 100.3450 XX= 234.4419 YX= -1.3418 ZX= 10.1394 XY= 11.5497 YY= 231.8264 ZY= 48.7905 XZ= 23.5190 YZ= 20.8126 ZZ= 308.1599 Eigenvalues: 218.2103 231.1785 325.0394 12 O Isotropic = 268.2190 Anisotropy = 96.0719 XX= 239.7865 YX= -15.0919 ZX= -1.9113 XY= 5.5824 YY= 316.8174 ZY= -43.8459 XZ= -13.4377 YZ= -28.2395 ZZ= 248.0530 Eigenvalues: 226.5814 245.8086 332.2669 13 O Isotropic = -205.7718 Anisotropy = 900.8867 XX= -364.4426 YX= 144.7132 ZX= 162.8391 XY= 191.9238 YY= -614.3651 ZY= -65.6467 XZ= 154.6105 YZ= -28.5083 ZZ= 361.4922 Eigenvalues: -711.4094 -300.7254 394.8193 14 O Isotropic = 200.4884 Anisotropy = 73.9381 XX= 186.5676 YX= -37.9478 ZX= -12.9657 XY= -27.5339 YY= 228.6395 ZY= 19.6931 XZ= -12.7501 YZ= -1.0895 ZZ= 186.2580 Eigenvalues: 166.0484 185.6362 249.7804 15 O Isotropic = 260.2306 Anisotropy = 133.3017 XX= 342.2557 YX= -4.8557 ZX= -18.3298 XY= -25.4553 YY= 235.0777 ZY= -8.6107 XZ= -36.5398 YZ= -5.6657 ZZ= 203.3583 Eigenvalues: 195.6022 235.9912 349.0984 16 P Isotropic = 432.1187 Anisotropy = 197.7277 XX= 415.4431 YX= -64.3236 ZX= -47.2544 XY= -78.4343 YY= 485.4315 ZY= 59.5807 XZ= -24.0312 YZ= 74.2818 ZZ= 395.4817 Eigenvalues: 359.5488 372.8702 563.9372 17 H Isotropic = 29.3732 Anisotropy = 10.4196 XX= 29.6676 YX= 4.1394 ZX= -1.0353 XY= 3.5346 YY= 34.0133 ZY= -0.4306 XZ= -0.9475 YZ= -0.5145 ZZ= 24.4386 Eigenvalues: 24.2497 27.5502 36.3196 18 H Isotropic = 29.0282 Anisotropy = 8.9985 XX= 32.2144 YX= -1.7448 ZX= 2.7710 XY= -0.9105 YY= 27.6409 ZY= -2.2229 XZ= 4.7955 YZ= -2.7649 ZZ= 27.2293 Eigenvalues: 24.3082 27.7492 35.0272 19 H Isotropic = 28.9987 Anisotropy = 8.9975 XX= 28.6294 YX= -0.2728 ZX= -3.4500 XY= 0.3495 YY= 27.2504 ZY= 2.2349 XZ= -5.2417 YZ= 3.1414 ZZ= 31.1164 Eigenvalues: 24.2769 27.7222 34.9971 20 H Isotropic = 23.5472 Anisotropy = 6.8593 XX= 24.7849 YX= 2.8217 ZX= -0.8053 XY= 2.4111 YY= 25.9908 ZY= -0.1471 XZ= -0.7462 YZ= -0.2103 ZZ= 19.8660 Eigenvalues: 19.7366 22.7850 28.1201 21 H Isotropic = 27.0714 Anisotropy = 7.7683 XX= 28.4572 YX= 1.2454 ZX= 1.4590 XY= 0.8621 YY= 29.6134 ZY= 3.2832 XZ= 0.3391 YZ= 5.3491 ZZ= 23.1435 Eigenvalues: 20.9694 27.9944 32.2502 22 H Isotropic = 26.6002 Anisotropy = 4.0699 XX= 28.1311 YX= 0.6875 ZX= 1.7739 XY= 1.7918 YY= 22.6636 ZY= -0.4310 XZ= -1.2161 YZ= -2.4285 ZZ= 29.0059 Eigenvalues: 22.0890 28.3982 29.3134 23 H Isotropic = 21.1327 Anisotropy = 6.4052 XX= 23.5625 YX= -0.4230 ZX= -0.5104 XY= -2.9574 YY= 23.8409 ZY= -0.4458 XZ= -0.2883 YZ= -0.8874 ZZ= 15.9948 Eigenvalues: 15.8987 22.0966 25.4028 24 H Isotropic = 19.0799 Anisotropy = 21.9757 XX= 24.7085 YX= 6.8380 ZX= -4.0775 XY= 7.5672 YY= 27.3492 ZY= -1.0215 XZ= -4.0409 YZ= -0.7092 ZZ= 5.1820 Eigenvalues: 4.3564 19.1529 33.7304 25 H Isotropic = 28.9826 Anisotropy = 18.1020 XX= 25.7615 YX= -3.3567 ZX= 6.3502 XY= -3.3048 YY= 27.9417 ZY= -6.5966 XZ= 6.7304 YZ= -6.3042 ZZ= 33.2447 Eigenvalues: 21.9187 23.9786 41.0507 26 H Isotropic = 29.1823 Anisotropy = 19.0305 XX= 34.0441 YX= 4.6388 ZX= -8.0181 XY= 4.5674 YY= 25.4943 ZY= -4.1394 XZ= -7.7920 YZ= -4.4820 ZZ= 28.0084 Eigenvalues: 21.9173 23.7603 41.8693 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.93538 -19.16588 -19.16444 -19.16268 -19.16078 Alpha occ. eigenvalues -- -19.15439 -19.08211 -14.33710 -10.29235 -10.27585 Alpha occ. eigenvalues -- -10.26783 -10.23731 -10.22510 -10.22409 -10.22114 Alpha occ. eigenvalues -- -10.17347 -6.72862 -4.86110 -4.86094 -4.86018 Alpha occ. eigenvalues -- -1.13948 -1.13211 -1.10452 -1.07840 -1.07213 Alpha occ. eigenvalues -- -1.00265 -0.99837 -0.87354 -0.82250 -0.77899 Alpha occ. eigenvalues -- -0.72030 -0.71061 -0.65869 -0.64970 -0.62780 Alpha occ. eigenvalues -- -0.57689 -0.57139 -0.55112 -0.54785 -0.52729 Alpha occ. eigenvalues -- -0.49606 -0.48200 -0.47748 -0.47531 -0.46724 Alpha occ. eigenvalues -- -0.45657 -0.43566 -0.43471 -0.42206 -0.41033 Alpha occ. eigenvalues -- -0.40226 -0.39935 -0.38768 -0.38325 -0.37692 Alpha occ. eigenvalues -- -0.36369 -0.36262 -0.33898 -0.30808 -0.30546 Alpha occ. eigenvalues -- -0.30031 -0.29799 -0.26458 -0.25184 Alpha virt. eigenvalues -- -0.08220 -0.01301 0.03056 0.05770 0.09929 Alpha virt. eigenvalues -- 0.11502 0.12897 0.13741 0.14378 0.14464 Alpha virt. eigenvalues -- 0.16438 0.17060 0.17260 0.18243 0.19119 Alpha virt. eigenvalues -- 0.20050 0.20363 0.22545 0.24501 0.25051 Alpha virt. eigenvalues -- 0.25690 0.27974 0.29195 0.33306 0.36218 Alpha virt. eigenvalues -- 0.38579 0.42126 0.43347 0.46093 0.48831 Alpha virt. eigenvalues -- 0.52209 0.53520 0.56715 0.58333 0.63617 Alpha virt. eigenvalues -- 0.64756 0.67307 0.68652 0.70295 0.70851 Alpha virt. eigenvalues -- 0.71403 0.72449 0.74181 0.75125 0.77433 Alpha virt. eigenvalues -- 0.77993 0.80867 0.83095 0.84513 0.85555 Alpha virt. eigenvalues -- 0.86616 0.89518 0.92105 0.92794 0.94154 Alpha virt. eigenvalues -- 0.94911 0.96436 0.98599 0.98868 1.02808 Alpha virt. eigenvalues -- 1.03939 1.05929 1.06776 1.08330 1.09022 Alpha virt. eigenvalues -- 1.09420 1.11647 1.13396 1.16586 1.24517 Alpha virt. eigenvalues -- 1.25059 1.36983 1.37704 1.39071 1.42607 Alpha virt. eigenvalues -- 1.44438 1.48035 1.48172 1.49655 1.51002 Alpha virt. eigenvalues -- 1.52319 1.53505 1.54350 1.55638 1.56476 Alpha virt. eigenvalues -- 1.60210 1.60792 1.60951 1.62741 1.64674 Alpha virt. eigenvalues -- 1.66907 1.68805 1.72105 1.72993 1.74456 Alpha virt. eigenvalues -- 1.77284 1.82978 1.91188 1.94768 1.97896 Alpha virt. eigenvalues -- 1.99375 1.99848 2.03980 2.05228 2.06523 Alpha virt. eigenvalues -- 2.06694 2.07570 2.11117 2.12646 2.14340 Alpha virt. eigenvalues -- 2.15807 2.19120 2.19778 2.24403 2.31723 Alpha virt. eigenvalues -- 2.32222 2.37354 2.39498 2.44285 2.49085 Alpha virt. eigenvalues -- 2.53330 2.55524 2.60219 2.66321 2.68319 Alpha virt. eigenvalues -- 2.72585 2.74906 2.76300 2.77204 2.82678 Alpha virt. eigenvalues -- 2.83889 2.90132 2.99636 3.04010 3.04634 Alpha virt. eigenvalues -- 3.17871 3.20274 3.37006 3.42945 3.55909 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.389422 2 C 0.156565 3 C -0.068536 4 C 0.372766 5 C 0.227586 6 C -0.117019 7 C -0.148696 8 C 0.329705 9 N -0.599564 10 O -0.520927 11 O -0.490827 12 O -0.509367 13 O -0.484952 14 O -0.512224 15 O -0.554080 16 P 1.173138 17 H 0.176167 18 H 0.175191 19 H 0.176460 20 H 0.168138 21 H 0.194232 22 H 0.180800 23 H 0.175593 24 H 0.288935 25 H 0.300627 26 H 0.299711 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.138396 2 C 0.324703 3 C 0.306496 4 C 0.548359 5 C 0.227586 6 C -0.117019 7 C -0.148696 8 C 0.329705 9 N -0.599564 10 O -0.231992 11 O -0.190200 12 O -0.209657 13 O -0.484952 14 O -0.512224 15 O -0.554080 16 P 1.173138 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4940.4594 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0839 Y= 0.0625 Z= -0.6834 Tot= 2.1940 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H10N1O6P1\MILO\17-Jan-2007\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\pyridoxal_5_phosph ate_3320\\0,1\C,0,-2.6135921625,4.1117736502,-0.6410369423\C,0,-2.1335 229266,0.4709251884,-0.9496433107\C,0,-0.2604362345,-1.1671409564,-0.7 51348903\C,0,1.4487200882,1.2322162361,-0.0567168861\C,0,-1.9652789149 ,2.7556992856,-0.6510517259\C,0,-0.7955724292,0.2362986658,-0.67747731 72\C,0,0.0203914874,1.3542458888,-0.3627983442\C,0,-0.5799781025,2.631 182402,-0.3502169302\N,0,-2.7035256487,1.6917884271,-0.9406910745\O,0, 0.0967113254,3.7514640832,-0.0676180558\O,0,1.1683440407,-3.0908753904 ,2.2906900359\O,0,2.4294825267,-2.5719728422,0.174672958\O,0,2.1679766 406,2.1995046517,0.2067603253\O,0,0.334377589,-4.151419694,0.042128844 1\O,0,0.1900438111,-1.5747773064,0.571146775\P,0,0.9560491661,-2.98111 50452,0.6983753285\H,0,-3.6707183222,4.0088510925,-0.8927638781\H,0,-2 .130846632,4.7840360293,-1.3603198154\H,0,-2.5174141701,4.5866510306,0 .3426268284\H,0,-2.7953760028,-0.3581405533,-1.1927121195\H,0,-1.04143 38712,-1.8556559748,-1.0844251185\H,0,0.582040097,-1.2404715009,-1.449 0491788\H,0,1.8886817238,0.2233461971,-0.0630990077\H,0,1.0368204097,3 .4853191892,0.1121505275\H,0,0.4772696563,-3.6477072078,2.6865603411\H ,0,2.9350468625,-3.3586117908,-0.0902658881\\Version=IA64L-G03RevC.02\ State=1-A\HF=-1151.342478\RMSD=3.166e-09\Dipole=0.3914156,-0.763012,-0 .0983228\PG=C01 [X(C8H10N1O6P1)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 1 minutes 32.7 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 23:37:35 2007.