Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41225/Gau-31589.inp -scrdir=/home/scan-user-1/run/41225/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 31590. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 14-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5324172.cx1/rwf ------------------------------------------------------ # opt b3lyp/gen geom=connectivity pseudo=cards gfinput ------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- PCL32NPCl3 optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P -3.27869 -1.36066 0. N -2.69535 -0.53571 -1.42887 P -2.182 0.19025 -2.68627 Cl -2.59868 -0.399 1.66565 Cl -2.59871 -3.28399 0. Cl -5.31869 -1.36063 0. Cl -0.14201 0.19346 -2.68441 Cl -2.86502 2.11251 -2.68814 Cl -2.85897 -0.77356 -4.35193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.75 estimate D2E/DX2 ! ! R2 R(1,4) 2.04 estimate D2E/DX2 ! ! R3 R(1,5) 2.04 estimate D2E/DX2 ! ! R4 R(1,6) 2.04 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(3,7) 2.04 estimate D2E/DX2 ! ! R7 R(3,8) 2.04 estimate D2E/DX2 ! ! R8 R(3,9) 2.04 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,3,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,3,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A13 L(1,2,3,7,-1) 180.0 estimate D2E/DX2 ! ! A14 L(1,2,3,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(4,1,3,7) 59.8889 estimate D2E/DX2 ! ! D2 D(4,1,3,8) -60.1111 estimate D2E/DX2 ! ! D3 D(4,1,3,9) 179.8889 estimate D2E/DX2 ! ! D4 D(5,1,3,7) -60.1111 estimate D2E/DX2 ! ! D5 D(5,1,3,8) 179.8889 estimate D2E/DX2 ! ! D6 D(5,1,3,9) 59.8889 estimate D2E/DX2 ! ! D7 D(6,1,3,7) 179.8889 estimate D2E/DX2 ! ! D8 D(6,1,3,8) 59.8889 estimate D2E/DX2 ! ! D9 D(6,1,3,9) -60.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 41 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.278689 -1.360656 0.000000 2 7 0 -2.695345 -0.535705 -1.428869 3 15 0 -2.182003 0.190251 -2.686274 4 17 0 -2.598677 -0.398999 1.665653 5 17 0 -2.598712 -3.283994 0.000000 6 17 0 -5.318689 -1.360631 0.000000 7 17 0 -0.142006 0.193456 -2.684410 8 17 0 -2.865023 2.112510 -2.688140 9 17 0 -2.858968 -0.773557 -4.351925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.750000 0.000000 3 P 3.290000 1.540000 0.000000 4 Cl 2.040000 3.099049 4.411361 0.000000 5 Cl 2.040000 3.099048 4.411360 3.331306 0.000000 6 Cl 2.040000 3.099048 4.411360 3.331306 3.331306 7 Cl 4.411360 2.937277 2.040000 5.030833 5.033301 8 Cl 4.411360 2.937277 2.040000 5.033303 6.034839 9 Cl 4.411361 2.937278 2.040000 6.034840 5.030833 6 7 8 9 6 Cl 0.000000 7 Cl 6.034839 0.000000 8 Cl 5.030832 3.331307 0.000000 9 Cl 5.033303 3.331306 3.331306 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry Cl6NP2(1+) Framework group C1[X(Cl6NP2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.352884 -0.022219 0.944807 2 7 0 0.081743 0.001343 -0.057086 3 15 0 1.344215 0.022077 -0.938753 4 17 0 -0.818141 -0.316566 2.891345 5 17 0 -2.579681 -1.535866 0.340290 6 17 0 -2.333195 1.758309 0.770707 7 17 0 2.326497 -1.757083 -0.761798 8 17 0 2.569314 1.538044 -0.336612 9 17 0 0.809197 0.312735 -2.885769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6511435 0.2990374 0.2990373 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 9 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 15 No pseudopotential on this center. 2 7 No pseudopotential on this center. 3 15 No pseudopotential on this center. 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 6 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 7 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 8 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 9 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 ====================================================================================================== There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 196 primitive gaussians, 121 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 485.1101270756 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1408 LenP2D= 3676. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=28324618. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -826.948731957 A.U. after 15 cycles Convg = 0.4349D-08 -V/T = 2.0749 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.47546 -77.43232 -14.51932 -6.95340 -6.91411 Alpha occ. eigenvalues -- -5.11563 -5.11563 -5.11385 -5.07610 -5.07610 Alpha occ. eigenvalues -- -5.07444 -1.14961 -1.12395 -1.06158 -1.06157 Alpha occ. eigenvalues -- -1.03425 -1.03247 -1.03246 -0.86626 -0.76510 Alpha occ. eigenvalues -- -0.70330 -0.67847 -0.67847 -0.65280 -0.65280 Alpha occ. eigenvalues -- -0.57352 -0.56853 -0.56853 -0.55426 -0.55426 Alpha occ. eigenvalues -- -0.54207 -0.54206 -0.54162 -0.53376 -0.52940 Alpha occ. eigenvalues -- -0.52939 -0.50688 -0.48503 -0.48503 Alpha virt. eigenvalues -- -0.31921 -0.27642 -0.23309 -0.23309 -0.19715 Alpha virt. eigenvalues -- -0.14649 -0.14649 -0.09043 -0.03922 -0.03920 Alpha virt. eigenvalues -- -0.01274 0.03736 0.03738 0.04035 0.18278 Alpha virt. eigenvalues -- 0.28093 0.28093 0.32017 0.34056 0.34057 Alpha virt. eigenvalues -- 0.38552 0.38552 0.41364 0.41364 0.45756 Alpha virt. eigenvalues -- 0.48978 0.51089 0.51089 0.51449 0.53341 Alpha virt. eigenvalues -- 0.53342 0.53966 0.53968 0.56298 0.56299 Alpha virt. eigenvalues -- 0.56923 0.59301 0.60805 0.61874 0.61876 Alpha virt. eigenvalues -- 0.64825 0.64828 0.69296 0.70475 0.70476 Alpha virt. eigenvalues -- 0.81161 0.87331 0.98743 1.22589 1.22590 Alpha virt. eigenvalues -- 1.27066 1.30558 1.30559 1.31806 1.75414 Alpha virt. eigenvalues -- 1.75415 1.95801 1.95801 2.54726 3.54718 Alpha virt. eigenvalues -- 3.54720 3.90035 6.18991 6.58264 7.75354 Alpha virt. eigenvalues -- 7.75357 8.39540 8.39542 9.14440 9.90867 Alpha virt. eigenvalues -- 13.46692 13.46692 13.50943 13.52736 13.52736 Alpha virt. eigenvalues -- 13.68777 35.09893 162.39223 162.69318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.363172 0.309758 -0.073510 0.261813 0.261804 0.261824 2 N 0.309758 7.274790 0.410618 -0.040901 -0.040901 -0.040900 3 P -0.073510 0.410618 13.233586 -0.003440 -0.003440 -0.003439 4 Cl 0.261813 -0.040901 -0.003440 6.746701 -0.033409 -0.033410 5 Cl 0.261804 -0.040901 -0.003440 -0.033409 6.746712 -0.033409 6 Cl 0.261824 -0.040900 -0.003439 -0.033410 -0.033409 6.746688 7 Cl -0.002840 -0.057637 0.276717 0.000043 0.000043 -0.000007 8 Cl -0.002835 -0.057644 0.276699 0.000043 -0.000007 0.000043 9 Cl -0.002839 -0.057640 0.276706 -0.000007 0.000043 0.000043 7 8 9 1 P -0.002840 -0.002835 -0.002839 2 N -0.057637 -0.057644 -0.057640 3 P 0.276717 0.276699 0.276706 4 Cl 0.000043 0.000043 -0.000007 5 Cl 0.000043 -0.000007 0.000043 6 Cl -0.000007 0.000043 0.000043 7 Cl 6.800072 -0.034644 -0.034644 8 Cl -0.034644 6.800096 -0.034643 9 Cl -0.034644 -0.034643 6.800081 Mulliken atomic charges: 1 1 P 0.623653 2 N -0.699542 3 P 0.609504 4 Cl 0.102566 5 Cl 0.102563 6 Cl 0.102568 7 Cl 0.052897 8 Cl 0.052892 9 Cl 0.052900 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.623653 2 N -0.699542 3 P 0.609504 4 Cl 0.102566 5 Cl 0.102563 6 Cl 0.102568 7 Cl 0.052897 8 Cl 0.052892 9 Cl 0.052900 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1850.1946 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7612 Y= -0.0289 Z= 1.2300 Tot= 2.1484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1892 YY= -93.0759 ZZ= -87.2802 XY= 0.1954 XZ= -8.3033 YZ= -0.1364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9926 YY= -5.8942 ZZ= -0.0984 XY= 0.1954 XZ= -8.3033 YZ= -0.1364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0277 YYY= 0.5641 ZZZ= 9.7734 XYY= -5.3062 XXY= -0.2940 XXZ= 2.8972 XZZ= -3.3716 YZZ= -0.6096 YYZ= 1.7885 XYZ= -0.3695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2034.1570 YYYY= -817.3081 ZZZZ= -1353.4662 XXXY= -0.3441 XXXZ= 420.8963 YYYX= -19.8373 YYYZ= 15.2518 ZZZX= 424.6924 ZZZY= -9.5324 XXYY= -436.6781 XXZZ= -590.8907 YYZZ= -391.8101 XXYZ= 10.5236 YYXZ= 143.5183 ZZXY= -3.0742 N-N= 4.851101270756D+02 E-N=-2.885054388316D+03 KE= 7.693499489485D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1408 LenP2D= 3676. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.039811137 0.056306250 -0.097507209 2 7 -0.036980660 -0.052292271 0.090608054 3 15 -0.010167138 -0.014364527 0.024878688 4 17 -0.002015333 -0.002850079 -0.000706629 5 17 -0.002015514 0.002039488 0.002114511 6 17 0.002595298 -0.001195051 0.002095949 7 17 0.004228700 0.003873925 -0.006774007 8 17 0.002281397 0.005295268 -0.006767593 9 17 0.002262114 0.003186997 -0.007941764 ------------------------------------------------------------------- Cartesian Forces: Max 0.097507209 RMS 0.032074916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.115142851 RMS 0.021877368 Search for a local minimum. Step number 1 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.03121 0.03622 0.08846 0.08846 Eigenvalues --- 0.09922 0.11020 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30384 0.30384 Eigenvalues --- 0.30384 0.30384 0.30384 0.30384 0.30487 Eigenvalues --- 0.64821 RFO step: Lambda=-4.33795792D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.04034194 RMS(Int)= 0.01431503 Iteration 2 RMS(Cart)= 0.02184248 RMS(Int)= 0.00040270 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00040270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30702 -0.11514 0.00000 -0.27805 -0.27805 3.02897 R2 3.85504 -0.00260 0.00000 -0.00629 -0.00629 3.84875 R3 3.85504 -0.00259 0.00000 -0.00627 -0.00627 3.84877 R4 3.85504 -0.00260 0.00000 -0.00629 -0.00629 3.84875 R5 2.91018 -0.00418 0.00000 -0.00509 -0.00509 2.90509 R6 3.85504 0.00423 0.00000 0.01024 0.01024 3.86528 R7 3.85504 0.00424 0.00000 0.01027 0.01027 3.86531 R8 3.85504 0.00422 0.00000 0.01023 0.01023 3.86527 A1 1.91063 0.00474 0.00000 0.01361 0.01351 1.92415 A2 1.91063 0.00468 0.00000 0.01341 0.01331 1.92395 A3 1.91063 0.00464 0.00000 0.01329 0.01320 1.92383 A4 1.91063 -0.00471 0.00000 -0.01350 -0.01360 1.89704 A5 1.91063 -0.00469 0.00000 -0.01343 -0.01352 1.89711 A6 1.91063 -0.00466 0.00000 -0.01339 -0.01347 1.89716 A7 1.91063 0.01505 0.00000 0.04314 0.04219 1.95283 A8 1.91063 0.01507 0.00000 0.04321 0.04226 1.95289 A9 1.91063 0.01498 0.00000 0.04293 0.04199 1.95262 A10 1.91063 -0.01505 0.00000 -0.04310 -0.04399 1.86665 A11 1.91063 -0.01504 0.00000 -0.04315 -0.04402 1.86661 A12 1.91063 -0.01501 0.00000 -0.04303 -0.04390 1.86674 A13 3.14159 0.00006 0.00000 0.00059 0.00058 3.14217 A14 3.14159 -0.00006 0.00000 -0.00065 -0.00065 3.14094 D1 1.04526 0.00003 0.00000 0.00031 0.00031 1.04557 D2 -1.04914 0.00000 0.00000 0.00000 -0.00001 -1.04914 D3 3.13965 0.00000 0.00000 0.00014 0.00014 3.13979 D4 -1.04914 0.00001 0.00000 0.00012 0.00012 -1.04901 D5 3.13965 -0.00002 0.00000 -0.00019 -0.00019 3.13946 D6 1.04526 -0.00001 0.00000 -0.00005 -0.00005 1.04521 D7 3.13965 0.00003 0.00000 0.00036 0.00037 3.14002 D8 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D9 -1.04914 0.00001 0.00000 0.00019 0.00019 -1.04894 Item Value Threshold Converged? Maximum Force 0.115143 0.000450 NO RMS Force 0.021877 0.000300 NO Maximum Displacement 0.133233 0.001800 NO RMS Displacement 0.054185 0.001200 NO Predicted change in Energy=-2.309182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.257362 -1.330604 -0.051844 2 7 0 -2.722662 -0.574782 -1.360275 3 15 0 -2.210672 0.149726 -2.615770 4 17 0 -2.591948 -0.389298 1.627203 5 17 0 -2.591419 -3.255196 -0.028545 6 17 0 -5.293863 -1.344008 -0.029181 7 17 0 -0.167105 0.196006 -2.689404 8 17 0 -2.854269 2.089747 -2.692572 9 17 0 -2.848811 -0.758917 -4.333577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.602861 0.000000 3 P 3.140168 1.537308 0.000000 4 Cl 2.036671 2.996083 4.294036 0.000000 5 Cl 2.036683 2.995889 4.293274 3.309815 0.000000 6 Cl 2.036671 2.995762 4.292755 3.309897 3.309961 7 Cl 4.340156 2.981874 2.045417 4.985534 4.986809 8 Cl 4.339899 2.981954 2.045433 4.987477 5.977838 9 Cl 4.339007 2.981669 2.045413 5.977750 4.983068 6 7 8 9 6 Cl 0.000000 7 Cl 5.977631 0.000000 8 Cl 4.983567 3.287418 0.000000 9 Cl 4.984821 3.287359 3.287524 0.000000 Stoichiometry Cl6NP2(1+) Framework group C1[X(Cl6NP2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.593017 -0.000029 0.000197 2 7 0 -0.009844 0.000006 0.000779 3 15 0 -1.547151 -0.000040 0.000243 4 17 0 2.298430 -0.664975 1.791362 5 17 0 2.297342 1.883983 -0.319961 6 17 0 2.296635 -1.219088 -1.471823 7 17 0 -2.310241 1.208090 1.463748 8 17 0 -2.309882 -1.871793 0.314210 9 17 0 -2.308701 0.663842 -1.778245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6640872 0.3069265 0.3069234 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 196 primitive gaussians, 121 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 492.7390786674 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1412 LenP2D= 3688. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=28324618. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 7228 IAlg= 4 N= 118 NDim= 118 NE2= 7543544 trying DSYEV. SCF Done: E(RB3LYP) = -826.975130428 A.U. after 15 cycles Convg = 0.6365D-08 -V/T = 2.0745 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1412 LenP2D= 3688. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.017621720 0.024859727 -0.043110381 2 7 -0.015949176 -0.022547848 0.039086905 3 15 -0.000190273 -0.000239218 0.000456824 4 17 -0.001115537 -0.001559900 0.002157891 5 17 -0.001089994 -0.001091169 0.002454672 6 17 -0.000668317 -0.001422142 0.002487562 7 17 0.000757577 0.000624046 -0.001098115 8 17 0.000302689 0.000914018 -0.001082488 9 17 0.000331311 0.000462487 -0.001352870 ------------------------------------------------------------------- Cartesian Forces: Max 0.043110381 RMS 0.013756781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044117062 RMS 0.008359736 Search for a local minimum. Step number 2 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.64D-02 DEPred=-2.31D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9993D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02971 0.03547 0.08368 0.08391 Eigenvalues --- 0.09601 0.10868 0.21915 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25621 0.28770 0.30384 Eigenvalues --- 0.30384 0.30384 0.30384 0.30384 0.30917 Eigenvalues --- 0.65119 RFO step: Lambda=-1.25940670D-03 EMin= 2.30000099D-03 Quartic linear search produced a step of 0.35836. Iteration 1 RMS(Cart)= 0.02141905 RMS(Int)= 0.00041488 Iteration 2 RMS(Cart)= 0.00043492 RMS(Int)= 0.00019385 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02897 -0.04412 -0.09964 -0.02198 -0.12162 2.90734 R2 3.84875 0.00069 -0.00225 0.00700 0.00474 3.85350 R3 3.84877 0.00070 -0.00225 0.00703 0.00479 3.85356 R4 3.84875 0.00071 -0.00225 0.00712 0.00486 3.85361 R5 2.90509 0.00374 -0.00182 0.01036 0.00854 2.91363 R6 3.86528 0.00082 0.00367 -0.00276 0.00091 3.86619 R7 3.86531 0.00081 0.00368 -0.00282 0.00085 3.86616 R8 3.86527 0.00082 0.00367 -0.00274 0.00092 3.86619 A1 1.92415 0.00524 0.00484 0.01911 0.02364 1.94779 A2 1.92395 0.00528 0.00477 0.01966 0.02410 1.94805 A3 1.92383 0.00534 0.00473 0.02002 0.02440 1.94824 A4 1.89704 -0.00541 -0.00487 -0.02006 -0.02522 1.87182 A5 1.89711 -0.00545 -0.00484 -0.02043 -0.02558 1.87154 A6 1.89716 -0.00543 -0.00483 -0.01993 -0.02510 1.87206 A7 1.95283 0.00215 0.01512 -0.01636 -0.00156 1.95127 A8 1.95289 0.00213 0.01515 -0.01647 -0.00164 1.95125 A9 1.95262 0.00218 0.01505 -0.01605 -0.00131 1.95131 A10 1.86665 -0.00232 -0.01576 0.01776 0.00170 1.86835 A11 1.86661 -0.00236 -0.01578 0.01760 0.00153 1.86815 A12 1.86674 -0.00234 -0.01573 0.01767 0.00165 1.86839 A13 3.14217 -0.00002 0.00021 -0.00200 -0.00178 3.14039 A14 3.14094 0.00000 -0.00023 0.00163 0.00139 3.14233 D1 1.04557 0.00001 0.00011 -0.00279 -0.00268 1.04289 D2 -1.04914 0.00000 0.00000 -0.00205 -0.00206 -1.05120 D3 3.13979 0.00000 0.00005 -0.00280 -0.00275 3.13704 D4 -1.04901 0.00002 0.00004 -0.00201 -0.00195 -1.05096 D5 3.13946 0.00001 -0.00007 -0.00127 -0.00133 3.13813 D6 1.04521 0.00000 -0.00002 -0.00202 -0.00202 1.04319 D7 3.14002 -0.00001 0.00013 -0.00315 -0.00303 3.13699 D8 1.04531 -0.00002 0.00002 -0.00241 -0.00241 1.04290 D9 -1.04894 -0.00002 0.00007 -0.00316 -0.00310 -1.05204 Item Value Threshold Converged? Maximum Force 0.044117 0.000450 NO RMS Force 0.008360 0.000300 NO Maximum Displacement 0.078054 0.001800 NO RMS Displacement 0.021613 0.001200 NO Predicted change in Energy=-4.067162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.241054 -1.307185 -0.093148 2 7 0 -2.729038 -0.582017 -1.349713 3 15 0 -2.214167 0.145045 -2.608093 4 17 0 -2.595183 -0.397804 1.613936 5 17 0 -2.598715 -3.241496 -0.027988 6 17 0 -5.278812 -1.343643 -0.024346 7 17 0 -0.169913 0.191071 -2.675992 8 17 0 -2.860615 2.084678 -2.682771 9 17 0 -2.850614 -0.765975 -4.325851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.538500 0.000000 3 P 3.080327 1.541828 0.000000 4 Cl 2.039182 2.972384 4.273803 0.000000 5 Cl 2.039217 2.972670 4.274749 3.283674 0.000000 6 Cl 2.039245 2.972880 4.275978 3.283359 3.284019 7 Cl 4.283429 2.984259 2.045900 4.963083 4.969258 8 Cl 4.284345 2.984229 2.045885 4.969393 5.956895 9 Cl 4.284988 2.984296 2.045902 5.956666 4.966215 6 7 8 9 6 Cl 0.000000 7 Cl 5.957132 0.000000 8 Cl 4.966717 3.290239 0.000000 9 Cl 4.973207 3.290005 3.290294 0.000000 Stoichiometry Cl6NP2(1+) Framework group C1[X(Cl6NP2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.543251 -0.000050 -0.000452 2 7 0 -0.004752 0.000372 -0.001361 3 15 0 1.537076 0.000192 -0.000372 4 17 0 -2.293061 0.670034 1.773537 5 17 0 -2.294098 -1.871216 -0.306021 6 17 0 -2.295996 1.200880 -1.466624 7 17 0 2.295759 -1.197000 1.475038 8 17 0 2.296832 1.875992 0.299286 9 17 0 2.297970 -0.678969 -1.773927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6688430 0.3099771 0.3099541 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 196 primitive gaussians, 121 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 495.8677889287 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1412 LenP2D= 3698. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=28324618. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -826.977995043 A.U. after 15 cycles Convg = 0.5522D-08 -V/T = 2.0743 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1412 LenP2D= 3698. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001800118 -0.002565680 0.004449348 2 7 0.001425935 0.002045169 -0.003591014 3 15 0.001505906 0.002154597 -0.003701191 4 17 0.000045508 0.000056712 0.001898577 5 17 0.000039314 -0.001635785 0.000895667 6 17 -0.001526512 -0.000532853 0.000898361 7 17 -0.000612921 0.000295823 -0.000525677 8 17 0.000452948 -0.000490874 -0.000508559 9 17 0.000469939 0.000672890 0.000184488 ------------------------------------------------------------------- Cartesian Forces: Max 0.004449348 RMS 0.001742738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009933539 RMS 0.002311338 Search for a local minimum. Step number 3 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.86D-03 DEPred=-4.07D-03 R= 7.04D-01 SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.0986D-01 Trust test= 7.04D-01 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02918 0.03506 0.08195 0.08198 Eigenvalues --- 0.09465 0.10805 0.22477 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26029 0.30065 0.30384 Eigenvalues --- 0.30384 0.30384 0.30384 0.30388 0.47788 Eigenvalues --- 0.67071 RFO step: Lambda=-2.67739152D-04 EMin= 2.29997078D-03 Quartic linear search produced a step of -0.10697. Iteration 1 RMS(Cart)= 0.01699279 RMS(Int)= 0.00004127 Iteration 2 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90734 0.00993 0.01301 0.00403 0.01704 2.92438 R2 3.85350 0.00162 -0.00051 0.00507 0.00456 3.85806 R3 3.85356 0.00159 -0.00051 0.00498 0.00446 3.85803 R4 3.85361 0.00157 -0.00052 0.00494 0.00442 3.85804 R5 2.91363 0.00556 -0.00091 0.00839 0.00748 2.92111 R6 3.86619 -0.00058 -0.00010 -0.00121 -0.00130 3.86489 R7 3.86616 -0.00059 -0.00009 -0.00125 -0.00134 3.86482 R8 3.86619 -0.00061 -0.00010 -0.00128 -0.00138 3.86481 A1 1.94779 0.00178 -0.00253 0.00982 0.00730 1.95508 A2 1.94805 0.00174 -0.00258 0.00969 0.00711 1.95516 A3 1.94824 0.00171 -0.00261 0.00959 0.00699 1.95523 A4 1.87182 -0.00188 0.00270 -0.01037 -0.00767 1.86414 A5 1.87154 -0.00188 0.00274 -0.01044 -0.00770 1.86384 A6 1.87206 -0.00188 0.00269 -0.01048 -0.00779 1.86427 A7 1.95127 0.00110 0.00017 0.00537 0.00552 1.95679 A8 1.95125 0.00108 0.00018 0.00529 0.00545 1.95670 A9 1.95131 0.00105 0.00014 0.00517 0.00529 1.95660 A10 1.86835 -0.00116 -0.00018 -0.00561 -0.00581 1.86254 A11 1.86815 -0.00117 -0.00016 -0.00579 -0.00597 1.86217 A12 1.86839 -0.00116 -0.00018 -0.00572 -0.00591 1.86249 A13 3.14039 0.00001 0.00019 0.00001 0.00020 3.14059 A14 3.14233 0.00000 -0.00015 0.00010 -0.00005 3.14229 D1 1.04289 0.00001 0.00029 -0.00627 -0.00598 1.03691 D2 -1.05120 -0.00001 0.00022 -0.00645 -0.00623 -1.05743 D3 3.13704 0.00001 0.00029 -0.00637 -0.00608 3.13096 D4 -1.05096 -0.00001 0.00021 -0.00641 -0.00621 -1.05717 D5 3.13813 -0.00003 0.00014 -0.00659 -0.00645 3.13168 D6 1.04319 -0.00001 0.00022 -0.00651 -0.00630 1.03689 D7 3.13699 0.00002 0.00032 -0.00630 -0.00597 3.13102 D8 1.04290 0.00000 0.00026 -0.00648 -0.00622 1.03668 D9 -1.05204 0.00001 0.00033 -0.00640 -0.00607 -1.05811 Item Value Threshold Converged? Maximum Force 0.009934 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.036886 0.001800 NO RMS Displacement 0.017003 0.001200 NO Predicted change in Energy=-1.796414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.242714 -1.309643 -0.088742 2 7 0 -2.727569 -0.580224 -1.352616 3 15 0 -2.211541 0.148719 -2.614285 4 17 0 -2.598695 -0.412784 1.628524 5 17 0 -2.611704 -3.249818 -0.013942 6 17 0 -5.282208 -1.348265 -0.004827 7 17 0 -0.168493 0.205349 -2.689334 8 17 0 -2.857346 2.087290 -2.701547 9 17 0 -2.837841 -0.757951 -4.337196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.547516 0.000000 3 P 3.093301 1.545786 0.000000 4 Cl 2.041598 2.988619 4.297279 0.000000 5 Cl 2.041579 2.988679 4.297903 3.278205 0.000000 6 Cl 2.041585 2.988746 4.298748 3.277835 3.278350 7 Cl 4.302222 2.992125 2.045210 4.993182 5.006513 8 Cl 4.302838 2.992004 2.045174 5.006674 5.980659 9 Cl 4.303214 2.991900 2.045172 5.980481 4.995104 6 7 8 9 6 Cl 0.000000 7 Cl 5.980834 0.000000 8 Cl 4.995527 3.282039 0.000000 9 Cl 5.009274 3.281588 3.281940 0.000000 Stoichiometry Cl6NP2(1+) Framework group C1[X(Cl6NP2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.548261 -0.000084 -0.000311 2 7 0 -0.000745 0.000248 -0.001093 3 15 0 1.545040 0.000197 -0.000223 4 17 0 -2.312928 0.729642 1.746373 5 17 0 -2.313514 -1.877448 -0.241014 6 17 0 -2.314924 1.147556 -1.504711 7 17 0 2.314136 -1.133217 1.518574 8 17 0 2.314779 1.881901 0.222101 9 17 0 2.315599 -0.748635 -1.740400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6716761 0.3066441 0.3066193 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 196 primitive gaussians, 121 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 494.5923782120 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1412 LenP2D= 3698. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=28324618. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 7228 IAlg= 4 N= 118 NDim= 118 NE2= 7543544 trying DSYEV. SCF Done: E(RB3LYP) = -826.978174857 A.U. after 12 cycles Convg = 0.5033D-08 -V/T = 2.0744 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1412 LenP2D= 3698. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000359555 0.000511667 -0.000865751 2 7 -0.000349385 -0.000489638 0.000843189 3 15 0.000457748 0.000645862 -0.001143395 4 17 0.000300218 0.000400126 0.000687283 5 17 0.000283290 -0.000780705 -0.000019593 6 17 -0.000808902 -0.000007879 -0.000004717 7 17 -0.000246307 -0.000048510 0.000111952 8 17 0.000007004 -0.000245734 0.000130286 9 17 -0.000003222 0.000014813 0.000260747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143395 RMS 0.000488222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000846066 RMS 0.000324809 Search for a local minimum. Step number 4 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.80D-04 DEPred=-1.80D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 3.58D-02 DXNew= 8.4853D-01 1.0727D-01 Trust test= 1.00D+00 RLast= 3.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.02884 0.03488 0.08091 0.08094 Eigenvalues --- 0.09391 0.10773 0.19973 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26417 0.30353 0.30384 Eigenvalues --- 0.30384 0.30384 0.30384 0.30865 0.51480 Eigenvalues --- 0.65024 RFO step: Lambda=-1.03182167D-05 EMin= 2.28656638D-03 Quartic linear search produced a step of 0.00397. Iteration 1 RMS(Cart)= 0.00110244 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92438 -0.00027 0.00007 -0.00091 -0.00084 2.92354 R2 3.85806 0.00085 0.00002 0.00300 0.00301 3.86107 R3 3.85803 0.00082 0.00002 0.00292 0.00294 3.86096 R4 3.85804 0.00082 0.00002 0.00289 0.00291 3.86094 R5 2.92111 0.00077 0.00003 0.00150 0.00153 2.92265 R6 3.86489 -0.00024 -0.00001 -0.00085 -0.00085 3.86403 R7 3.86482 -0.00025 -0.00001 -0.00086 -0.00086 3.86396 R8 3.86481 -0.00023 -0.00001 -0.00080 -0.00080 3.86401 A1 1.95508 -0.00007 0.00003 0.00015 0.00018 1.95526 A2 1.95516 -0.00009 0.00003 -0.00002 0.00000 1.95517 A3 1.95523 -0.00009 0.00003 -0.00005 -0.00002 1.95521 A4 1.86414 0.00009 -0.00003 0.00004 0.00000 1.86415 A5 1.86384 0.00010 -0.00003 0.00003 0.00000 1.86384 A6 1.86427 0.00009 -0.00003 -0.00015 -0.00018 1.86409 A7 1.95679 -0.00021 0.00002 -0.00065 -0.00063 1.95616 A8 1.95670 -0.00024 0.00002 -0.00078 -0.00076 1.95595 A9 1.95660 -0.00022 0.00002 -0.00062 -0.00060 1.95600 A10 1.86254 0.00023 -0.00002 0.00062 0.00060 1.86314 A11 1.86217 0.00025 -0.00002 0.00082 0.00079 1.86297 A12 1.86249 0.00025 -0.00002 0.00081 0.00078 1.86327 A13 3.14059 0.00001 0.00000 0.00029 0.00029 3.14088 A14 3.14229 0.00000 0.00000 0.00005 0.00005 3.14234 D1 1.03691 -0.00001 -0.00002 -0.00064 -0.00066 1.03624 D2 -1.05743 0.00001 -0.00002 -0.00048 -0.00050 -1.05793 D3 3.13096 0.00000 -0.00002 -0.00042 -0.00045 3.13052 D4 -1.05717 -0.00002 -0.00002 -0.00087 -0.00090 -1.05807 D5 3.13168 0.00000 -0.00003 -0.00071 -0.00074 3.13094 D6 1.03689 -0.00001 -0.00003 -0.00066 -0.00068 1.03621 D7 3.13102 0.00000 -0.00002 -0.00059 -0.00061 3.13041 D8 1.03668 0.00001 -0.00002 -0.00042 -0.00045 1.03623 D9 -1.05811 0.00001 -0.00002 -0.00037 -0.00040 -1.05851 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.002677 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-5.164050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.242417 -1.309303 -0.089148 2 7 0 -2.727234 -0.580233 -1.352661 3 15 0 -2.211178 0.149074 -2.615104 4 17 0 -2.597706 -0.412239 1.629649 5 17 0 -2.611765 -3.251234 -0.014480 6 17 0 -5.283459 -1.347455 -0.005230 7 17 0 -0.168543 0.205876 -2.688938 8 17 0 -2.858076 2.086852 -2.701198 9 17 0 -2.837733 -0.758665 -4.336855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.547069 0.000000 3 P 3.093666 1.546597 0.000000 4 Cl 2.043193 2.989845 4.299117 0.000000 5 Cl 2.043134 2.989701 4.299513 3.280740 0.000000 6 Cl 2.043123 2.989730 4.299995 3.280355 3.280611 7 Cl 4.301555 2.991739 2.044757 4.993305 5.007362 8 Cl 4.301673 2.991490 2.044718 5.006944 5.981161 9 Cl 4.302323 2.991565 2.044747 5.981371 4.994686 6 7 8 9 6 Cl 0.000000 7 Cl 5.981429 0.000000 8 Cl 4.994516 3.282042 0.000000 9 Cl 5.009114 3.281851 3.282187 0.000000 Stoichiometry Cl6NP2(1+) Framework group C1[X(Cl6NP2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.547637 0.000175 -0.000134 2 7 0 0.000568 0.000241 -0.000816 3 15 0 -1.546029 -0.000037 -0.000223 4 17 0 2.313277 -1.235744 1.435463 5 17 0 2.313685 1.861130 0.352585 6 17 0 2.314593 -0.625251 -1.787583 7 17 0 -2.314074 0.605777 1.795363 8 17 0 -2.314033 -1.858030 -0.372921 9 17 0 -2.315101 1.251897 -1.422256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6711423 0.3066122 0.3065942 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 196 primitive gaussians, 121 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 494.5029246985 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1412 LenP2D= 3698. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=28324618. SCF Done: E(RB3LYP) = -826.978172866 A.U. after 12 cycles Convg = 0.8134D-08 -V/T = 2.0744 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1412 LenP2D= 3698. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000135756 0.000149732 -0.000298324 2 7 -0.000048327 -0.000079523 0.000134804 3 15 0.000151694 0.000263711 -0.000405036 4 17 0.000101869 0.000141710 0.000283117 5 17 0.000083733 -0.000328026 -0.000015922 6 17 -0.000337077 0.000009107 -0.000011194 7 17 -0.000140290 -0.000049220 0.000083943 8 17 0.000033353 -0.000127314 0.000081807 9 17 0.000019288 0.000019821 0.000146806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405036 RMS 0.000175127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000341580 RMS 0.000130896 Search for a local minimum. Step number 5 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.99D-06 DEPred=-5.16D-06 R=-3.85D-01 Trust test=-3.85D-01 RLast= 6.15D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00228 0.02885 0.03490 0.08055 0.08116 Eigenvalues --- 0.09394 0.10774 0.15948 0.22559 0.25000 Eigenvalues --- 0.25000 0.25001 0.25091 0.26699 0.30384 Eigenvalues --- 0.30384 0.30384 0.30384 0.30540 0.52080 Eigenvalues --- 0.65872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.27294382D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66455 -0.66455 Iteration 1 RMS(Cart)= 0.00126027 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92354 -0.00002 -0.00056 0.00027 -0.00029 2.92324 R2 3.86107 0.00034 0.00200 0.00010 0.00211 3.86318 R3 3.86096 0.00033 0.00195 0.00011 0.00206 3.86303 R4 3.86094 0.00033 0.00193 0.00010 0.00203 3.86298 R5 2.92265 0.00015 0.00102 -0.00038 0.00064 2.92328 R6 3.86403 -0.00015 -0.00057 -0.00031 -0.00088 3.86315 R7 3.86396 -0.00014 -0.00057 -0.00023 -0.00080 3.86315 R8 3.86401 -0.00013 -0.00053 -0.00023 -0.00076 3.86325 A1 1.95526 -0.00001 0.00012 0.00008 0.00019 1.95545 A2 1.95517 -0.00001 0.00000 0.00022 0.00023 1.95539 A3 1.95521 -0.00004 -0.00001 -0.00012 -0.00013 1.95508 A4 1.86415 0.00002 0.00000 0.00004 0.00005 1.86419 A5 1.86384 0.00002 0.00000 -0.00019 -0.00018 1.86365 A6 1.86409 0.00002 -0.00012 -0.00006 -0.00018 1.86391 A7 1.95616 -0.00015 -0.00042 -0.00053 -0.00095 1.95522 A8 1.95595 -0.00010 -0.00050 0.00006 -0.00045 1.95550 A9 1.95600 -0.00013 -0.00040 -0.00026 -0.00066 1.95534 A10 1.86314 0.00014 0.00040 0.00029 0.00069 1.86383 A11 1.86297 0.00014 0.00053 0.00010 0.00063 1.86359 A12 1.86327 0.00014 0.00052 0.00041 0.00092 1.86419 A13 3.14088 0.00001 0.00020 0.00000 0.00019 3.14107 A14 3.14234 0.00000 0.00003 -0.00025 -0.00022 3.14212 D1 1.03624 0.00001 -0.00044 -0.00047 -0.00091 1.03533 D2 -1.05793 0.00002 -0.00033 -0.00056 -0.00089 -1.05882 D3 3.13052 0.00000 -0.00030 -0.00094 -0.00124 3.12928 D4 -1.05807 -0.00001 -0.00060 -0.00073 -0.00133 -1.05940 D5 3.13094 0.00000 -0.00049 -0.00082 -0.00131 3.12963 D6 1.03621 -0.00002 -0.00045 -0.00120 -0.00166 1.03455 D7 3.13041 0.00000 -0.00041 -0.00068 -0.00109 3.12932 D8 1.03623 0.00001 -0.00030 -0.00077 -0.00107 1.03516 D9 -1.05851 -0.00001 -0.00026 -0.00116 -0.00142 -1.05993 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.002428 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-1.571890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.241986 -1.309051 -0.089586 2 7 0 -2.726923 -0.579900 -1.352911 3 15 0 -2.211098 0.149584 -2.615760 4 17 0 -2.596471 -0.412373 1.630436 5 17 0 -2.612323 -3.252471 -0.015421 6 17 0 -5.284107 -1.346199 -0.005225 7 17 0 -0.168869 0.206504 -2.687833 8 17 0 -2.859208 2.086529 -2.701387 9 17 0 -2.837125 -0.759949 -4.336278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.546913 0.000000 3 P 3.093849 1.546936 0.000000 4 Cl 2.044308 2.990893 4.300521 0.000000 5 Cl 2.044225 2.990760 4.300781 3.282569 0.000000 6 Cl 2.044200 2.990428 4.300656 3.281890 3.282134 7 Cl 4.300215 2.990667 2.044293 4.992365 5.007671 8 Cl 4.300929 2.990942 2.044293 5.007817 5.981662 9 Cl 4.301142 2.990827 2.044345 5.981672 4.993296 6 7 8 9 6 Cl 0.000000 7 Cl 5.981048 0.000000 8 Cl 4.993300 3.282164 0.000000 9 Cl 5.008935 3.281920 3.282651 0.000000 Stoichiometry Cl6NP2(1+) Framework group C1[X(Cl6NP2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.546963 0.000162 0.000016 2 7 0 0.000050 0.000222 -0.000562 3 15 0 -1.546885 -0.000097 -0.000261 4 17 0 2.313558 -1.444607 1.226463 5 17 0 2.313757 1.784688 0.637472 6 17 0 2.314001 -0.340165 -1.864008 7 17 0 -2.313246 0.317382 1.868169 8 17 0 -2.313838 -1.776880 -0.659017 9 17 0 -2.314321 1.459432 -1.208634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6707646 0.3066397 0.3066044 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 196 primitive gaussians, 121 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 494.4573712788 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1412 LenP2D= 3698. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=28324618. SCF Done: E(RB3LYP) = -826.978177958 A.U. after 10 cycles Convg = 0.5652D-08 -V/T = 2.0744 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1412 LenP2D= 3698. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000077647 0.000041099 -0.000010647 2 7 0.000016508 0.000024698 -0.000021893 3 15 0.000073625 -0.000048846 0.000002488 4 17 0.000021162 -0.000049543 -0.000015775 5 17 0.000021043 0.000026999 0.000002840 6 17 -0.000016861 -0.000036743 -0.000020254 7 17 -0.000003153 0.000032852 0.000027906 8 17 -0.000020566 -0.000048111 0.000000663 9 17 -0.000014110 0.000057596 0.000034672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077647 RMS 0.000034804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069930 RMS 0.000032238 Search for a local minimum. Step number 6 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.09D-06 DEPred=-1.57D-06 R= 3.24D+00 SS= 1.41D+00 RLast= 5.71D-03 DXNew= 4.2426D-01 1.7116D-02 Trust test= 3.24D+00 RLast= 5.71D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00226 0.02885 0.03488 0.08009 0.08179 Eigenvalues --- 0.09401 0.10776 0.16113 0.22359 0.25000 Eigenvalues --- 0.25000 0.25013 0.25090 0.26205 0.30384 Eigenvalues --- 0.30384 0.30384 0.30436 0.30876 0.51619 Eigenvalues --- 0.65733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.49516098D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.57117 0.74163 -0.31280 Iteration 1 RMS(Cart)= 0.00034491 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92324 -0.00001 -0.00014 0.00012 -0.00002 2.92323 R2 3.86318 -0.00002 0.00004 0.00001 0.00004 3.86323 R3 3.86303 -0.00002 0.00003 0.00000 0.00003 3.86306 R4 3.86298 0.00001 0.00004 0.00007 0.00010 3.86308 R5 2.92328 -0.00004 0.00021 -0.00022 -0.00001 2.92327 R6 3.86315 -0.00001 0.00011 -0.00015 -0.00004 3.86311 R7 3.86315 -0.00004 0.00008 -0.00019 -0.00011 3.86304 R8 3.86325 -0.00004 0.00007 -0.00018 -0.00011 3.86315 A1 1.95545 -0.00001 -0.00003 0.00001 -0.00002 1.95543 A2 1.95539 -0.00002 -0.00010 -0.00003 -0.00013 1.95526 A3 1.95508 0.00004 0.00005 0.00013 0.00018 1.95526 A4 1.86419 -0.00004 -0.00002 -0.00026 -0.00027 1.86392 A5 1.86365 0.00003 0.00008 0.00015 0.00023 1.86388 A6 1.86391 0.00000 0.00002 -0.00001 0.00001 1.86392 A7 1.95522 0.00002 0.00021 -0.00010 0.00011 1.95533 A8 1.95550 -0.00003 -0.00005 -0.00014 -0.00018 1.95532 A9 1.95534 0.00000 0.00009 -0.00014 -0.00005 1.95529 A10 1.86383 0.00001 -0.00011 0.00019 0.00008 1.86391 A11 1.86359 0.00004 -0.00002 0.00030 0.00028 1.86387 A12 1.86419 -0.00003 -0.00015 -0.00008 -0.00023 1.86396 A13 3.14107 0.00000 0.00001 0.00002 0.00003 3.14110 A14 3.14212 -0.00001 0.00011 -0.00020 -0.00009 3.14203 D1 1.03533 -0.00006 0.00018 -0.00091 -0.00073 1.03461 D2 -1.05882 -0.00007 0.00022 -0.00103 -0.00081 -1.05963 D3 3.12928 0.00000 0.00039 -0.00073 -0.00034 3.12894 D4 -1.05940 0.00001 0.00029 -0.00057 -0.00028 -1.05968 D5 3.12963 0.00000 0.00033 -0.00069 -0.00036 3.12927 D6 1.03455 0.00007 0.00050 -0.00039 0.00011 1.03465 D7 3.12932 0.00000 0.00028 -0.00059 -0.00031 3.12900 D8 1.03516 -0.00001 0.00032 -0.00071 -0.00039 1.03477 D9 -1.05993 0.00006 0.00048 -0.00041 0.00007 -1.05985 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.281277D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5469 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0443 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0442 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0442 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5469 -DE/DX = 0.0 ! ! R6 R(3,7) 2.0443 -DE/DX = 0.0 ! ! R7 R(3,8) 2.0443 -DE/DX = 0.0 ! ! R8 R(3,9) 2.0443 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.0392 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.0357 -DE/DX = 0.0 ! ! A3 A(2,1,6) 112.0176 -DE/DX = 0.0 ! ! A4 A(4,1,5) 106.8104 -DE/DX = 0.0 ! ! A5 A(4,1,6) 106.7795 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.7941 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.0258 -DE/DX = 0.0 ! ! A8 A(2,3,8) 112.0419 -DE/DX = 0.0 ! ! A9 A(2,3,9) 112.0325 -DE/DX = 0.0 ! ! A10 A(7,3,8) 106.7895 -DE/DX = 0.0 ! ! A11 A(7,3,9) 106.776 -DE/DX = 0.0 ! ! A12 A(8,3,9) 106.8104 -DE/DX = 0.0 ! ! A13 L(1,2,3,7,-1) 179.9702 -DE/DX = 0.0 ! ! A14 L(1,2,3,7,-2) 180.0304 -DE/DX = 0.0 ! ! D1 D(4,1,3,7) 59.3203 -DE/DX = -0.0001 ! ! D2 D(4,1,3,8) -60.6661 -DE/DX = -0.0001 ! ! D3 D(4,1,3,9) 179.2945 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -60.6989 -DE/DX = 0.0 ! ! D5 D(5,1,3,8) 179.3147 -DE/DX = 0.0 ! ! D6 D(5,1,3,9) 59.2753 -DE/DX = 0.0001 ! ! D7 D(6,1,3,7) 179.2966 -DE/DX = 0.0 ! ! D8 D(6,1,3,8) 59.3102 -DE/DX = 0.0 ! ! D9 D(6,1,3,9) -60.7292 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.241986 -1.309051 -0.089586 2 7 0 -2.726923 -0.579900 -1.352911 3 15 0 -2.211098 0.149584 -2.615760 4 17 0 -2.596471 -0.412373 1.630436 5 17 0 -2.612323 -3.252471 -0.015421 6 17 0 -5.284107 -1.346199 -0.005225 7 17 0 -0.168869 0.206504 -2.687833 8 17 0 -2.859208 2.086529 -2.701387 9 17 0 -2.837125 -0.759949 -4.336278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.546913 0.000000 3 P 3.093849 1.546936 0.000000 4 Cl 2.044308 2.990893 4.300521 0.000000 5 Cl 2.044225 2.990760 4.300781 3.282569 0.000000 6 Cl 2.044200 2.990428 4.300656 3.281890 3.282134 7 Cl 4.300215 2.990667 2.044293 4.992365 5.007671 8 Cl 4.300929 2.990942 2.044293 5.007817 5.981662 9 Cl 4.301142 2.990827 2.044345 5.981672 4.993296 6 7 8 9 6 Cl 0.000000 7 Cl 5.981048 0.000000 8 Cl 4.993300 3.282164 0.000000 9 Cl 5.008935 3.281920 3.282651 0.000000 Stoichiometry Cl6NP2(1+) Framework group C1[X(Cl6NP2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.546963 0.000162 0.000016 2 7 0 0.000050 0.000222 -0.000562 3 15 0 -1.546885 -0.000097 -0.000261 4 17 0 2.313558 -1.444607 1.226463 5 17 0 2.313757 1.784688 0.637472 6 17 0 2.314001 -0.340165 -1.864008 7 17 0 -2.313246 0.317382 1.868169 8 17 0 -2.313838 -1.776880 -0.659017 9 17 0 -2.314321 1.459432 -1.208634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6707646 0.3066397 0.3066044 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.45480 -77.45480 -14.54025 -6.93675 -6.93664 Alpha occ. eigenvalues -- -5.09867 -5.09866 -5.09866 -5.09866 -5.09705 Alpha occ. eigenvalues -- -5.09705 -1.17991 -1.12684 -1.06600 -1.04702 Alpha occ. eigenvalues -- -1.04699 -1.04611 -1.04608 -0.90037 -0.76476 Alpha occ. eigenvalues -- -0.72084 -0.68532 -0.68530 -0.65810 -0.65807 Alpha occ. eigenvalues -- -0.56925 -0.56711 -0.56709 -0.55645 -0.55644 Alpha occ. eigenvalues -- -0.55510 -0.55084 -0.55082 -0.53142 -0.53139 Alpha occ. eigenvalues -- -0.51943 -0.51914 -0.51001 -0.50999 Alpha virt. eigenvalues -- -0.29926 -0.27715 -0.23823 -0.23816 -0.15362 Alpha virt. eigenvalues -- -0.14941 -0.14932 -0.09051 -0.04649 -0.04639 Alpha virt. eigenvalues -- -0.00397 0.01745 0.03712 0.03732 0.16982 Alpha virt. eigenvalues -- 0.28705 0.28705 0.32520 0.32524 0.33135 Alpha virt. eigenvalues -- 0.39734 0.39739 0.39878 0.39881 0.47340 Alpha virt. eigenvalues -- 0.47382 0.51314 0.51321 0.52366 0.52374 Alpha virt. eigenvalues -- 0.53925 0.53930 0.57064 0.57064 0.58235 Alpha virt. eigenvalues -- 0.58611 0.58659 0.59661 0.62491 0.62496 Alpha virt. eigenvalues -- 0.65775 0.65782 0.69879 0.69882 0.70278 Alpha virt. eigenvalues -- 0.79862 0.86800 1.02438 1.22840 1.22847 Alpha virt. eigenvalues -- 1.23449 1.30567 1.30579 1.31783 1.71435 Alpha virt. eigenvalues -- 1.71437 1.96984 1.96985 2.68919 3.52003 Alpha virt. eigenvalues -- 3.52006 3.97425 6.24637 6.71980 7.68141 Alpha virt. eigenvalues -- 7.68204 8.40291 8.40631 9.37497 10.39451 Alpha virt. eigenvalues -- 13.47382 13.47388 13.52178 13.52191 13.60490 Alpha virt. eigenvalues -- 13.70445 35.09456 162.45764 162.83025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.333684 0.345625 -0.120397 0.282138 0.282143 0.282258 2 N 0.345625 7.231404 0.345626 -0.047455 -0.047459 -0.047516 3 P -0.120397 0.345626 13.333681 -0.003569 -0.003567 -0.003575 4 Cl 0.282138 -0.047455 -0.003569 6.774416 -0.038369 -0.038433 5 Cl 0.282143 -0.047459 -0.003567 -0.038369 6.774269 -0.038411 6 Cl 0.282258 -0.047516 -0.003575 -0.038433 -0.038411 6.774352 7 Cl -0.003574 -0.047492 0.282213 0.000059 0.000055 -0.000007 8 Cl -0.003567 -0.047441 0.282120 0.000055 -0.000007 0.000059 9 Cl -0.003570 -0.047463 0.282143 -0.000007 0.000059 0.000054 7 8 9 1 P -0.003574 -0.003567 -0.003570 2 N -0.047492 -0.047441 -0.047463 3 P 0.282213 0.282120 0.282143 4 Cl 0.000059 0.000055 -0.000007 5 Cl 0.000055 -0.000007 0.000059 6 Cl -0.000007 0.000059 0.000054 7 Cl 6.774444 -0.038408 -0.038432 8 Cl -0.038408 6.774297 -0.038364 9 Cl -0.038432 -0.038364 6.774402 Mulliken atomic charges: 1 1 P 0.605260 2 N -0.637830 3 P 0.605323 4 Cl 0.071165 5 Cl 0.071287 6 Cl 0.071219 7 Cl 0.071143 8 Cl 0.071257 9 Cl 0.071176 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.605260 2 N -0.637830 3 P 0.605323 4 Cl 0.071165 5 Cl 0.071287 6 Cl 0.071219 7 Cl 0.071143 8 Cl 0.071257 9 Cl 0.071176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1795.7155 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0002 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.0609 YY= -93.4873 ZZ= -93.4967 XY= 0.0042 XZ= 0.0049 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6208 YY= -4.8057 ZZ= -4.8151 XY= 0.0042 XZ= 0.0049 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= 0.1475 ZZZ= 0.0894 XYY= -0.0022 XXY= 0.0023 XXZ= -0.0095 XZZ= 0.0032 YZZ= -0.1493 YYZ= -0.0845 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2592.1706 YYYY= -801.2618 ZZZZ= -800.9903 XXXY= 0.0167 XXXZ= 0.0335 YYYX= 14.9075 YYYZ= -0.0035 ZZZX= -25.8252 ZZZY= 0.0125 XXYY= -543.7517 XXZZ= -543.7701 YYZZ= -267.0509 XXYZ= -0.0002 YYXZ= 25.8365 ZZXY= -14.8938 N-N= 4.944573712788D+02 E-N=-2.903590862161D+03 KE= 7.697129487024D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\Cl6N1P2(1+)\SCAN-USER-1\14-Mar-201 1\0\\# opt b3lyp/gen geom=connectivity pseudo=cards gfinput\\PCL32NPCl 3 optimisation\\1,1\P,-3.2419860495,-1.3090510035,-0.0895859788\N,-2.7 269228388,-0.5799000192,-1.3529106297\P,-2.2110980023,0.149584256,-2.6 157595609\Cl,-2.5964710838,-0.412372527,1.6304356691\Cl,-2.6123231252, -3.2524711145,-0.0154213111\Cl,-5.2841066067,-1.3461994419,-0.00522483 63\Cl,-0.168869111,0.2065042873,-2.6878333207\Cl,-2.8592084987,2.08652 88544,-2.7013872626\Cl,-2.8371254642,-0.7599493915,-4.336278399\\Versi on=EM64L-G09RevB.01\State=1-A\HF=-826.978178\RMSD=5.652e-09\RMSF=3.480 e-05\Dipole=-0.0001101,-0.0000267,0.0002204\Quadrupole=-2.3898026,-1.1 869417,3.5767442,1.6839009,-2.9183954,-4.1307102\PG=C01 [X(Cl6N1P2)]\\ @ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 5 minutes 22.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 11:13:40 2011.