Entering Gaussian System, Link 0=g03 Input=/work/phunt/opt1.com Output=/work/phunt/opt1.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.373910.cx1/Gau-6228.inp -scrdir=/tmp/pbs.373910.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 6229. 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 D.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, V. Bakken, 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: AM64L-G03RevD.02 1-Mar-2006 24-May-2007 ****************************************** %chk=opt1.chk %mem=3600MB %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------- # b3lyp/6-311G(d,p) int=ultrafine scf=conver=9 test opt ------------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- title goes here --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 0.00001 0.00003 0.0012 1 -0.00001 0.00139 1.08241 6 1.27477 -0.00077 -0.59682 6 -1.27474 -0.00091 -0.59685 6 -2.46863 0.00004 0.34221 1 -3.09054 0.88145 0.15632 1 -3.08925 -0.88302 0.15981 1 -2.17622 0.00232 1.39173 1 -2.52546 -0.00308 -2.0661 1 2.52553 -0.00277 -2.06604 6 2.46863 0.00033 0.34228 1 3.08942 -0.88261 0.15984 1 3.0904 0.88186 0.15646 1 2.17619 0.00249 1.39179 20 0.00006 -0.0035 -3.63702 1 0.00309 -1.08514 -7.26599 1 -0.00271 1.06542 -7.2702 7 1.52048 -0.00239 -1.90393 7 -1.52041 -0.00256 -1.90397 15 0.00022 -0.00807 -6.35234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 estimate D2E/DX2 ! ! R2 R(1,3) 1.4081 estimate D2E/DX2 ! ! R3 R(1,4) 1.4081 estimate D2E/DX2 ! ! R4 R(3,11) 1.5189 estimate D2E/DX2 ! ! R5 R(3,18) 1.33 estimate D2E/DX2 ! ! R6 R(4,5) 1.5189 estimate D2E/DX2 ! ! R7 R(4,19) 1.33 estimate D2E/DX2 ! ! R8 R(5,6) 1.0946 estimate D2E/DX2 ! ! R9 R(5,7) 1.0946 estimate D2E/DX2 ! ! R10 R(5,8) 1.0895 estimate D2E/DX2 ! ! R11 R(9,19) 1.018 estimate D2E/DX2 ! ! R12 R(10,18) 1.018 estimate D2E/DX2 ! ! R13 R(11,12) 1.0946 estimate D2E/DX2 ! ! R14 R(11,13) 1.0946 estimate D2E/DX2 ! ! R15 R(11,14) 1.0895 estimate D2E/DX2 ! ! R16 R(15,18) 2.3055 estimate D2E/DX2 ! ! R17 R(15,19) 2.3055 estimate D2E/DX2 ! ! R18 R(15,20) 2.7153 estimate D2E/DX2 ! ! R19 R(16,20) 1.4124 estimate D2E/DX2 ! ! R20 R(17,20) 1.4124 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.133 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.133 estimate D2E/DX2 ! ! A3 A(3,1,4) 129.7341 estimate D2E/DX2 ! ! A4 A(1,3,11) 116.6791 estimate D2E/DX2 ! ! A5 A(1,3,18) 125.7781 estimate D2E/DX2 ! ! A6 A(11,3,18) 117.5428 estimate D2E/DX2 ! ! A7 A(1,4,5) 116.6792 estimate D2E/DX2 ! ! A8 A(1,4,19) 125.7781 estimate D2E/DX2 ! ! A9 A(5,4,19) 117.5427 estimate D2E/DX2 ! ! A10 A(4,5,6) 110.0036 estimate D2E/DX2 ! ! A11 A(4,5,7) 110.0056 estimate D2E/DX2 ! ! A12 A(4,5,8) 112.6187 estimate D2E/DX2 ! ! A13 A(6,5,7) 107.407 estimate D2E/DX2 ! ! A14 A(6,5,8) 108.3238 estimate D2E/DX2 ! ! A15 A(7,5,8) 108.323 estimate D2E/DX2 ! ! A16 A(3,11,12) 110.0058 estimate D2E/DX2 ! ! A17 A(3,11,13) 110.0035 estimate D2E/DX2 ! ! A18 A(3,11,14) 112.6186 estimate D2E/DX2 ! ! A19 A(12,11,13) 107.4069 estimate D2E/DX2 ! ! A20 A(12,11,14) 108.3231 estimate D2E/DX2 ! ! A21 A(13,11,14) 108.3238 estimate D2E/DX2 ! ! A22 A(18,15,19) 82.5217 estimate D2E/DX2 ! ! A23 A(18,15,20) 138.7363 estimate D2E/DX2 ! ! A24 A(19,15,20) 138.7419 estimate D2E/DX2 ! ! A25 A(3,18,10) 109.8083 estimate D2E/DX2 ! ! A26 A(3,18,15) 128.0939 estimate D2E/DX2 ! ! A27 A(10,18,15) 122.0978 estimate D2E/DX2 ! ! A28 A(4,19,9) 109.8082 estimate D2E/DX2 ! ! A29 A(4,19,15) 128.094 estimate D2E/DX2 ! ! A30 A(9,19,15) 122.0978 estimate D2E/DX2 ! ! A31 A(15,20,16) 130.4034 estimate D2E/DX2 ! ! A32 A(15,20,17) 130.4351 estimate D2E/DX2 ! ! A33 A(16,20,17) 99.1615 estimate D2E/DX2 ! ! D1 D(2,1,3,11) 0.0014 estimate D2E/DX2 ! ! D2 D(2,1,3,18) -179.9979 estimate D2E/DX2 ! ! D3 D(4,1,3,11) -179.9858 estimate D2E/DX2 ! ! D4 D(4,1,3,18) 0.0149 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -0.0022 estimate D2E/DX2 ! ! D6 D(2,1,4,19) 179.9981 estimate D2E/DX2 ! ! D7 D(3,1,4,5) 179.985 estimate D2E/DX2 ! ! D8 D(3,1,4,19) -0.0147 estimate D2E/DX2 ! ! D9 D(1,3,11,12) 120.8907 estimate D2E/DX2 ! ! D10 D(1,3,11,13) -120.9874 estimate D2E/DX2 ! ! D11 D(1,3,11,14) -0.0487 estimate D2E/DX2 ! ! D12 D(18,3,11,12) -59.1099 estimate D2E/DX2 ! ! D13 D(18,3,11,13) 59.012 estimate D2E/DX2 ! ! D14 D(18,3,11,14) 179.9507 estimate D2E/DX2 ! ! D15 D(1,3,18,10) -179.9923 estimate D2E/DX2 ! ! D16 D(1,3,18,15) 0.0291 estimate D2E/DX2 ! ! D17 D(11,3,18,10) 0.0084 estimate D2E/DX2 ! ! D18 D(11,3,18,15) -179.9703 estimate D2E/DX2 ! ! D19 D(1,4,5,6) 120.9929 estimate D2E/DX2 ! ! D20 D(1,4,5,7) -120.8853 estimate D2E/DX2 ! ! D21 D(1,4,5,8) 0.054 estimate D2E/DX2 ! ! D22 D(19,4,5,6) -59.0074 estimate D2E/DX2 ! ! D23 D(19,4,5,7) 59.1144 estimate D2E/DX2 ! ! D24 D(19,4,5,8) -179.9462 estimate D2E/DX2 ! ! D25 D(1,4,19,9) 179.9902 estimate D2E/DX2 ! ! D26 D(1,4,19,15) -0.0295 estimate D2E/DX2 ! ! D27 D(5,4,19,9) -0.0095 estimate D2E/DX2 ! ! D28 D(5,4,19,15) 179.9709 estimate D2E/DX2 ! ! D29 D(19,15,18,3) -0.0465 estimate D2E/DX2 ! ! D30 D(19,15,18,10) 179.9772 estimate D2E/DX2 ! ! D31 D(20,15,18,3) -179.9521 estimate D2E/DX2 ! ! D32 D(20,15,18,10) 0.0716 estimate D2E/DX2 ! ! D33 D(18,15,19,4) 0.0467 estimate D2E/DX2 ! ! D34 D(18,15,19,9) -179.9752 estimate D2E/DX2 ! ! D35 D(20,15,19,4) 179.9523 estimate D2E/DX2 ! ! D36 D(20,15,19,9) -0.0696 estimate D2E/DX2 ! ! D37 D(18,15,20,16) 89.7824 estimate D2E/DX2 ! ! D38 D(18,15,20,17) -90.227 estimate D2E/DX2 ! ! D39 D(19,15,20,16) -90.0756 estimate D2E/DX2 ! ! D40 D(19,15,20,17) 89.9149 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 103 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000008 0.000030 0.001200 2 1 0 -0.000007 0.001389 1.082412 3 6 0 1.274774 -0.000772 -0.596817 4 6 0 -1.274740 -0.000913 -0.596851 5 6 0 -2.468627 0.000036 0.342209 6 1 0 -3.090539 0.881448 0.156321 7 1 0 -3.089250 -0.883021 0.159806 8 1 0 -2.176220 0.002316 1.391728 9 1 0 -2.525460 -0.003084 -2.066103 10 1 0 2.525534 -0.002768 -2.066037 11 6 0 2.468634 0.000327 0.342278 12 1 0 3.089420 -0.882609 0.159841 13 1 0 3.090396 0.881859 0.156463 14 1 0 2.176194 0.002492 1.391787 15 20 0 0.000055 -0.003501 -3.637022 16 1 0 0.003091 -1.085136 -7.265993 17 1 0 -0.002710 1.065416 -7.270198 18 7 0 1.520478 -0.002385 -1.903931 19 7 0 -1.520409 -0.002557 -1.903972 20 15 0 0.000222 -0.008065 -6.352337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081213 0.000000 3 C 1.408067 2.108289 0.000000 4 C 1.408065 2.108287 2.549514 0.000000 5 C 2.492077 2.577205 3.859381 1.518947 0.000000 6 H 3.217521 3.344179 4.516800 2.154752 1.094631 7 H 3.216901 3.343173 4.516143 2.154783 1.094638 8 H 2.582546 2.198086 3.982924 2.183374 1.089494 9 H 3.263700 4.036221 4.074382 1.929509 2.408985 10 H 3.263703 4.036224 1.929511 4.074383 5.544484 11 C 2.492077 2.577205 1.518948 3.859380 4.937261 12 H 3.216937 3.343224 2.154787 4.516178 5.630649 13 H 3.217488 3.344129 2.154751 4.516767 5.631594 14 H 2.582542 2.198082 2.183372 3.982918 4.761931 15 Ca 3.638224 4.719437 3.296629 3.296627 4.682807 16 H 7.347768 8.418813 6.875386 6.876471 8.072901 17 H 7.349033 8.420110 6.877698 6.876676 8.072454 18 N 2.437490 3.351139 1.330008 3.085726 4.578003 19 N 2.437489 3.351138 3.085726 1.330008 2.438125 20 P 6.353542 7.434755 5.894959 5.895015 7.135280 6 7 8 9 10 6 H 0.000000 7 H 1.764473 0.000000 8 H 1.770616 1.770615 0.000000 9 H 2.457820 2.459028 3.475427 0.000000 10 H 6.104178 6.103689 5.836322 5.050994 0.000000 11 C 5.631639 5.630602 4.761934 5.544482 2.408989 12 H 6.426803 6.178670 5.479745 6.103709 2.458988 13 H 6.180935 6.426728 5.480577 6.104159 2.457873 14 H 5.480640 5.479673 4.352414 5.836316 3.475430 15 Ca 4.972359 4.973255 5.479465 2.974225 2.974229 16 H 8.278209 8.046485 8.993780 5.882454 5.879947 17 H 8.044981 8.278170 8.993514 5.881204 5.883564 18 N 5.127112 5.126804 4.952471 4.049187 1.018045 19 N 2.737075 2.737820 3.360320 1.018044 4.049188 20 P 7.259936 7.260743 8.044100 4.975027 4.974897 11 12 13 14 15 11 C 0.000000 12 H 1.094639 0.000000 13 H 1.094630 1.764472 0.000000 14 H 1.089493 1.770615 1.770615 0.000000 15 Ca 4.682812 4.973246 4.972384 5.479465 0.000000 16 H 8.071116 8.044219 8.276072 8.992356 3.786737 17 H 8.074141 8.280190 8.047129 8.994855 3.787157 18 N 2.438127 2.737796 2.737107 3.360319 2.305492 19 N 4.578003 5.126825 5.127095 4.952467 2.305488 20 P 7.135194 7.260608 7.259863 8.044030 2.715319 16 17 18 19 20 16 H 0.000000 17 H 2.150564 0.000000 18 N 5.676841 5.679535 0.000000 19 N 5.678406 5.678059 3.040887 0.000000 20 P 1.412394 1.412388 4.701013 4.701096 0.000000 Stoichiometry C5H11CaN2P Framework group C1[X(C5H11CaN2P)] Deg. of freedom 54 Full point group C1 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 6 0 -2.355631 0.000032 -0.000044 2 1 0 -3.436844 0.000056 -0.000108 3 6 0 -1.757567 1.274776 0.000074 4 6 0 -1.757627 -1.274738 0.000152 5 6 0 -2.696731 -2.468591 0.000298 6 1 0 -2.511921 -3.090488 -0.881351 7 1 0 -2.513293 -3.089242 0.883121 8 1 0 -3.746241 -2.176145 -0.000719 9 1 0 -0.288419 -2.525512 0.000533 10 1 0 -0.288300 2.525482 0.000342 11 6 0 -2.696619 2.468670 0.000128 12 1 0 -2.513102 3.089428 0.882860 13 1 0 -2.511837 3.090447 -0.881610 14 1 0 -3.746141 2.176269 -0.000788 15 20 0 1.282592 -0.000055 -0.000868 16 1 0 4.912856 0.002822 1.076422 17 1 0 4.914486 -0.002927 -1.074134 18 7 0 -0.450443 1.520432 0.000128 19 7 0 -0.450513 -1.520455 0.000225 20 15 0 3.997911 0.000013 0.000445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5974724 0.5052392 0.3870555 Standard basis: 6-311G(d,p) (5D, 7F) There are 257 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. 257 basis functions, 429 primitive gaussians, 267 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 603.9509049252 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 257 RedAO= T NBF= 257 NBsUse= 257 1.00D-06 NBFU= 257 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.79D-02 ExpMax= 2.03D+05 ExpMxC= 6.92D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) 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) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -1325.80200591 A.U. after 14 cycles Convg = 0.6595D-09 -V/T = 2.0021 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -145.31861 -76.97271 -15.36960 -14.29245 -14.29245 Alpha occ. eigenvalues -- -12.50652 -12.50494 -12.50399 -10.22970 -10.22969 Alpha occ. eigenvalues -- -10.17870 -10.17870 -10.14896 -6.47269 -4.63514 Alpha occ. eigenvalues -- -4.63277 -4.62956 -1.76049 -1.04575 -1.03992 Alpha occ. eigenvalues -- -1.03623 -0.91122 -0.89427 -0.76193 -0.73689 Alpha occ. eigenvalues -- -0.70329 -0.59823 -0.56481 -0.53536 -0.47950 Alpha occ. eigenvalues -- -0.47552 -0.44750 -0.44253 -0.43434 -0.41665 Alpha occ. eigenvalues -- -0.38713 -0.38044 -0.34588 -0.34531 -0.32542 Alpha occ. eigenvalues -- -0.30795 -0.29776 -0.27334 -0.20983 -0.16393 Alpha virt. eigenvalues -- -0.04288 -0.04208 -0.01721 -0.00107 0.00437 Alpha virt. eigenvalues -- 0.01467 0.03759 0.04582 0.04908 0.05813 Alpha virt. eigenvalues -- 0.06404 0.06743 0.07773 0.08452 0.08977 Alpha virt. eigenvalues -- 0.10159 0.10413 0.10746 0.11350 0.11604 Alpha virt. eigenvalues -- 0.13875 0.13974 0.14003 0.15655 0.15999 Alpha virt. eigenvalues -- 0.19696 0.19816 0.21142 0.21983 0.23230 Alpha virt. eigenvalues -- 0.24937 0.27871 0.28274 0.31521 0.32190 Alpha virt. eigenvalues -- 0.33477 0.33633 0.35233 0.36127 0.37708 Alpha virt. eigenvalues -- 0.39249 0.40907 0.44763 0.45291 0.47954 Alpha virt. eigenvalues -- 0.49360 0.50709 0.52448 0.52861 0.53103 Alpha virt. eigenvalues -- 0.55040 0.56190 0.56388 0.56507 0.58414 Alpha virt. eigenvalues -- 0.59671 0.60271 0.61032 0.61650 0.62219 Alpha virt. eigenvalues -- 0.64575 0.68345 0.68822 0.69388 0.70562 Alpha virt. eigenvalues -- 0.70972 0.72777 0.75063 0.75077 0.78043 Alpha virt. eigenvalues -- 0.80327 0.80895 0.83193 0.87052 0.87786 Alpha virt. eigenvalues -- 0.88884 0.92991 0.93980 0.97187 0.97286 Alpha virt. eigenvalues -- 0.97437 1.04635 1.05093 1.09453 1.12224 Alpha virt. eigenvalues -- 1.13132 1.14036 1.19901 1.20416 1.22712 Alpha virt. eigenvalues -- 1.32041 1.32799 1.33148 1.34308 1.36392 Alpha virt. eigenvalues -- 1.37485 1.40378 1.41152 1.41153 1.44078 Alpha virt. eigenvalues -- 1.44386 1.45624 1.47090 1.48270 1.48428 Alpha virt. eigenvalues -- 1.50571 1.52299 1.52582 1.53198 1.53546 Alpha virt. eigenvalues -- 1.57024 1.58392 1.58971 1.60719 1.61440 Alpha virt. eigenvalues -- 1.63703 1.67013 1.72769 1.75229 1.77341 Alpha virt. eigenvalues -- 1.78064 1.78389 1.79100 1.80029 1.80547 Alpha virt. eigenvalues -- 1.84830 1.85435 1.90980 1.93931 1.96104 Alpha virt. eigenvalues -- 1.97484 1.99243 1.99629 2.00723 2.11858 Alpha virt. eigenvalues -- 2.12866 2.16903 2.21212 2.23736 2.24676 Alpha virt. eigenvalues -- 2.27646 2.30645 2.35697 2.36058 2.38471 Alpha virt. eigenvalues -- 2.39175 2.41046 2.41448 2.43540 2.43986 Alpha virt. eigenvalues -- 2.44097 2.45907 2.46724 2.49791 2.52259 Alpha virt. eigenvalues -- 2.55158 2.55417 2.58647 2.58956 2.62513 Alpha virt. eigenvalues -- 2.62674 2.70143 2.70707 2.72159 2.77760 Alpha virt. eigenvalues -- 2.83272 2.85416 2.89449 2.89825 2.94815 Alpha virt. eigenvalues -- 2.95893 2.97642 3.12804 3.12974 3.18432 Alpha virt. eigenvalues -- 3.24399 3.34247 3.37608 3.74207 3.74228 Alpha virt. eigenvalues -- 3.75708 3.78380 3.81760 3.81971 3.84015 Alpha virt. eigenvalues -- 3.88187 4.15326 4.22383 4.32707 4.33478 Alpha virt. eigenvalues -- 4.34707 4.43388 4.47391 4.85463 4.98010 Alpha virt. eigenvalues -- 6.97270 13.84903 13.91686 13.96679 14.44740 Alpha virt. eigenvalues -- 23.70221 23.85142 23.89982 23.96693 24.10776 Alpha virt. eigenvalues -- 35.63677 35.64263 108.33490 108.44661 108.51410 Alpha virt. eigenvalues -- 163.10797 317.42243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017239 0.407998 0.517400 0.517403 -0.063322 -0.000073 2 H 0.407998 0.587231 -0.033446 -0.033446 -0.011622 0.000609 3 C 0.517400 -0.033446 4.723861 -0.066201 0.007447 -0.000471 4 C 0.517403 -0.033446 -0.066201 4.723861 0.367425 -0.034380 5 C -0.063322 -0.011622 0.007447 0.367425 4.891002 0.396387 6 H -0.000073 0.000609 -0.000471 -0.034380 0.396387 0.564984 7 H -0.000098 0.000606 -0.000469 -0.034377 0.396407 -0.030939 8 H -0.004299 0.001714 0.000549 -0.027981 0.395424 -0.024140 9 H 0.009803 -0.000746 -0.000563 -0.056273 -0.013243 0.001888 10 H 0.009803 -0.000746 -0.056273 -0.000563 0.000031 -0.000002 11 C -0.063322 -0.011622 0.367425 0.007447 -0.000364 0.000013 12 H -0.000097 0.000606 -0.034378 -0.000469 0.000013 -0.000004 13 H -0.000074 0.000609 -0.034379 -0.000471 0.000013 0.000006 14 H -0.004299 0.001714 -0.027981 0.000549 -0.000013 0.000001 15 Ca -0.022323 0.000692 -0.009748 -0.009748 0.003260 0.000447 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N -0.062735 0.005408 0.479758 -0.011224 -0.000095 0.000029 19 N -0.062734 0.005408 -0.011224 0.479756 -0.071213 -0.001723 20 P 0.000026 0.000005 0.000165 0.000165 -0.000022 0.000000 7 8 9 10 11 12 1 C -0.000098 -0.004299 0.009803 0.009803 -0.063322 -0.000097 2 H 0.000606 0.001714 -0.000746 -0.000746 -0.011622 0.000606 3 C -0.000469 0.000549 -0.000563 -0.056273 0.367425 -0.034378 4 C -0.034377 -0.027981 -0.056273 -0.000563 0.007447 -0.000469 5 C 0.396407 0.395424 -0.013243 0.000031 -0.000364 0.000013 6 H -0.030939 -0.024140 0.001888 -0.000002 0.000013 -0.000004 7 H 0.564889 -0.024116 0.001883 -0.000002 0.000013 0.000006 8 H -0.024116 0.564988 0.001492 -0.000001 -0.000013 0.000001 9 H 0.001883 0.001492 0.528392 -0.000022 0.000031 -0.000002 10 H -0.000002 -0.000001 -0.000022 0.528390 -0.013243 0.001883 11 C 0.000013 -0.000013 0.000031 -0.013243 4.891003 0.396406 12 H 0.000006 0.000001 -0.000002 0.001883 0.396406 0.564898 13 H -0.000004 0.000001 -0.000002 0.001889 0.396387 -0.030939 14 H 0.000001 -0.000016 -0.000001 0.001492 0.395424 -0.024117 15 Ca 0.000450 -0.000737 -0.017814 -0.017814 0.003260 0.000451 16 H 0.000000 0.000000 -0.000003 -0.000003 0.000000 0.000000 17 H 0.000000 0.000000 -0.000003 -0.000003 0.000000 0.000000 18 N 0.000029 -0.000008 0.000260 0.349077 -0.071214 -0.001720 19 N -0.001720 0.005720 0.349077 0.000260 -0.000095 0.000029 20 P 0.000000 0.000001 -0.000542 -0.000542 -0.000022 0.000000 13 14 15 16 17 18 1 C -0.000074 -0.004299 -0.022323 0.000000 0.000000 -0.062735 2 H 0.000609 0.001714 0.000692 0.000000 0.000000 0.005408 3 C -0.034379 -0.027981 -0.009748 0.000000 0.000000 0.479758 4 C -0.000471 0.000549 -0.009748 0.000000 0.000000 -0.011224 5 C 0.000013 -0.000013 0.003260 0.000000 0.000000 -0.000095 6 H 0.000006 0.000001 0.000447 0.000000 0.000000 0.000029 7 H -0.000004 0.000001 0.000450 0.000000 0.000000 0.000029 8 H 0.000001 -0.000016 -0.000737 0.000000 0.000000 -0.000008 9 H -0.000002 -0.000001 -0.017814 -0.000003 -0.000003 0.000260 10 H 0.001889 0.001492 -0.017814 -0.000003 -0.000003 0.349077 11 C 0.396387 0.395424 0.003260 0.000000 0.000000 -0.071214 12 H -0.030939 -0.024117 0.000451 0.000000 0.000000 -0.001720 13 H 0.564974 -0.024139 0.000446 0.000000 0.000000 -0.001723 14 H -0.024139 0.564988 -0.000737 0.000000 0.000000 0.005720 15 Ca 0.000446 -0.000737 18.424331 -0.012415 -0.012419 0.136715 16 H 0.000000 0.000000 -0.012415 0.707476 -0.017153 0.000014 17 H 0.000000 0.000000 -0.012419 -0.017153 0.707466 0.000014 18 N -0.001723 0.005720 0.136715 0.000014 0.000014 6.829767 19 N 0.000029 -0.000008 0.136715 0.000014 0.000014 0.001926 20 P 0.000000 0.000001 0.208739 0.318552 0.318550 -0.002724 19 20 1 C -0.062734 0.000026 2 H 0.005408 0.000005 3 C -0.011224 0.000165 4 C 0.479756 0.000165 5 C -0.071213 -0.000022 6 H -0.001723 0.000000 7 H -0.001720 0.000000 8 H 0.005720 0.000001 9 H 0.349077 -0.000542 10 H 0.000260 -0.000542 11 C -0.000095 -0.000022 12 H 0.000029 0.000000 13 H 0.000029 0.000000 14 H -0.000008 0.000001 15 Ca 0.136715 0.208739 16 H 0.000014 0.318552 17 H 0.000014 0.318550 18 N 0.001926 -0.002724 19 N 6.829770 -0.002723 20 P -0.002723 14.811124 Mulliken atomic charges: 1 1 C -0.196296 2 H 0.079030 3 C 0.178531 4 C 0.178531 5 C -0.297514 6 H 0.127370 7 H 0.127440 8 H 0.111421 9 H 0.196388 10 H 0.196390 11 C -0.297514 12 H 0.127433 13 H 0.127377 14 H 0.111421 15 Ca 1.188249 16 H 0.003519 17 H 0.003535 18 N -0.657278 19 N -0.657280 20 P -0.650753 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.117267 2 H 0.000000 3 C 0.178531 4 C 0.178531 5 C 0.068717 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.068718 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 Ca 1.188249 16 H 0.000000 17 H 0.000000 18 N -0.460888 19 N -0.460891 20 P -0.643699 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2814.8917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8328 Y= -0.0002 Z= -0.0052 Tot= 5.8328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.6887 YY= -69.8167 ZZ= -73.0481 XY= -0.0006 XZ= -0.0121 YZ= 0.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5042 YY= 11.3678 ZZ= 8.1364 XY= -0.0006 XZ= -0.0121 YZ= 0.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -170.4934 YYY= -0.0002 ZZZ= -0.0175 XYY= -38.2633 XXY= -0.0031 XXZ= -0.0255 XZZ= 2.9629 YZZ= -0.0003 YYZ= 0.0004 XYZ= 0.0671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3510.6306 YYYY= -935.6524 ZZZZ= -116.1104 XXXY= -0.0130 XXXZ= -0.0945 YYYX= -0.0006 YYYZ= 0.0347 ZZZX= -0.0502 ZZZY= 0.0413 XXYY= -737.1369 XXZZ= -524.4743 YYZZ= -185.0035 XXYZ= 0.2647 YYXZ= -0.0365 ZZXY= -0.0002 N-N= 6.039509049252D+02 E-N=-4.339365990161D+03 KE= 1.322973190497D+03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000502 -0.000003465 -0.000002291 2 1 0.000000053 0.000001354 -0.000003109 3 6 0.000017832 0.000005289 -0.000007764 4 6 -0.000018051 0.000004497 -0.000007738 5 6 -0.000002161 -0.000001109 -0.000004336 6 1 -0.000004498 0.000000250 0.000004007 7 1 -0.000000678 0.000000027 0.000001898 8 1 0.000004930 -0.000001720 -0.000001540 9 1 -0.000007328 0.000001114 -0.000003457 10 1 0.000006529 0.000002259 -0.000003333 11 6 0.000002081 -0.000001600 -0.000004980 12 1 0.000000225 0.000000257 0.000001803 13 1 0.000004817 0.000000897 0.000003871 14 1 -0.000004972 -0.000001593 -0.000000874 15 20 0.000000369 -0.000008468 -0.000011177 16 1 0.000000884 0.000002248 -0.000004550 17 1 -0.000001556 -0.000000792 -0.000002976 18 7 -0.000016358 -0.000001791 0.000018616 19 7 0.000016580 0.000003034 0.000018380 20 15 0.000000800 -0.000000685 0.000009550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018616 RMS 0.000006746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012644 RMS 0.000004455 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00515 0.00515 0.00517 Eigenvalues --- 0.01216 0.01419 0.01561 0.01602 0.01686 Eigenvalues --- 0.01982 0.02204 0.02261 0.04793 0.06925 Eigenvalues --- 0.06925 0.07297 0.07297 0.07877 0.08098 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21384 0.21384 0.22794 0.23563 Eigenvalues --- 0.23761 0.25000 0.25000 0.25000 0.30468 Eigenvalues --- 0.30468 0.34282 0.34282 0.34283 0.34283 Eigenvalues --- 0.34871 0.34871 0.35848 0.42870 0.43870 Eigenvalues --- 0.44651 0.44652 0.56386 0.594091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.85394015D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019140 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04320 0.00000 0.00000 -0.00001 -0.00001 2.04319 R2 2.66086 0.00001 0.00000 0.00002 0.00002 2.66088 R3 2.66086 0.00001 0.00000 0.00002 0.00002 2.66088 R4 2.87040 0.00000 0.00000 0.00001 0.00001 2.87040 R5 2.51335 -0.00001 0.00000 -0.00002 -0.00002 2.51333 R6 2.87039 0.00000 0.00000 0.00001 0.00001 2.87040 R7 2.51335 -0.00001 0.00000 -0.00002 -0.00002 2.51333 R8 2.06855 0.00000 0.00000 0.00001 0.00001 2.06856 R9 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R10 2.05885 0.00000 0.00000 0.00000 0.00000 2.05884 R11 1.92382 0.00001 0.00000 0.00002 0.00002 1.92384 R12 1.92383 0.00001 0.00000 0.00002 0.00002 1.92384 R13 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R14 2.06855 0.00000 0.00000 0.00001 0.00001 2.06856 R15 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R16 4.35675 0.00000 0.00000 0.00005 0.00005 4.35680 R17 4.35674 0.00000 0.00000 0.00006 0.00006 4.35680 R18 5.13121 0.00000 0.00000 -0.00004 -0.00004 5.13117 R19 2.66904 0.00000 0.00000 0.00001 0.00001 2.66904 R20 2.66903 0.00000 0.00000 0.00001 0.00001 2.66903 A1 2.00945 0.00000 0.00000 -0.00002 -0.00002 2.00943 A2 2.00945 0.00000 0.00000 -0.00002 -0.00002 2.00943 A3 2.26429 0.00001 0.00000 0.00004 0.00004 2.26433 A4 2.03643 0.00000 0.00000 -0.00001 -0.00001 2.03642 A5 2.19524 -0.00001 0.00000 -0.00003 -0.00003 2.19521 A6 2.05151 0.00001 0.00000 0.00004 0.00004 2.05155 A7 2.03644 0.00000 0.00000 -0.00002 -0.00002 2.03642 A8 2.19524 -0.00001 0.00000 -0.00003 -0.00003 2.19521 A9 2.05151 0.00001 0.00000 0.00005 0.00005 2.05155 A10 1.91992 0.00001 0.00000 0.00007 0.00007 1.92000 A11 1.91996 0.00000 0.00000 0.00001 0.00001 1.91997 A12 1.96557 -0.00001 0.00000 -0.00007 -0.00007 1.96549 A13 1.87461 0.00000 0.00000 0.00000 0.00000 1.87461 A14 1.89061 0.00000 0.00000 0.00000 0.00000 1.89061 A15 1.89059 0.00000 0.00000 -0.00002 -0.00002 1.89058 A16 1.91996 0.00000 0.00000 0.00001 0.00001 1.91998 A17 1.91992 0.00001 0.00000 0.00007 0.00007 1.92000 A18 1.96556 -0.00001 0.00000 -0.00007 -0.00007 1.96549 A19 1.87460 0.00000 0.00000 0.00000 0.00000 1.87461 A20 1.89059 0.00000 0.00000 -0.00002 -0.00002 1.89058 A21 1.89061 0.00000 0.00000 0.00000 0.00000 1.89061 A22 1.44028 0.00000 0.00000 -0.00001 -0.00001 1.44026 A23 2.42141 0.00000 0.00000 0.00001 0.00001 2.42141 A24 2.42150 0.00000 0.00000 0.00000 0.00000 2.42151 A25 1.91652 0.00000 0.00000 0.00001 0.00001 1.91652 A26 2.23566 0.00000 0.00000 0.00001 0.00001 2.23568 A27 2.13101 0.00000 0.00000 -0.00002 -0.00002 2.13099 A28 1.91651 0.00000 0.00000 0.00001 0.00001 1.91652 A29 2.23566 0.00000 0.00000 0.00001 0.00001 2.23568 A30 2.13101 0.00000 0.00000 -0.00002 -0.00002 2.13099 A31 2.27597 0.00001 0.00000 0.00004 0.00004 2.27601 A32 2.27652 0.00000 0.00000 0.00000 0.00000 2.27653 A33 1.73069 -0.00001 0.00000 -0.00004 -0.00004 1.73065 D1 0.00003 0.00000 0.00000 0.00009 0.00009 0.00012 D2 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14158 D3 -3.14134 0.00000 0.00000 0.00004 0.00004 -3.14131 D4 0.00026 0.00000 0.00000 -0.00010 -0.00010 0.00016 D5 -0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00015 D6 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D7 3.14133 0.00000 0.00000 -0.00005 -0.00005 3.14128 D8 -0.00026 0.00000 0.00000 0.00008 0.00008 -0.00017 D9 2.10994 0.00000 0.00000 -0.00003 -0.00003 2.10991 D10 -2.11163 0.00000 0.00000 0.00002 0.00002 -2.11161 D11 -0.00085 0.00000 0.00000 0.00003 0.00003 -0.00082 D12 -1.03166 0.00000 0.00000 0.00009 0.00009 -1.03157 D13 1.02995 0.00000 0.00000 0.00015 0.00015 1.03010 D14 3.14073 0.00000 0.00000 0.00015 0.00015 3.14089 D15 -3.14146 0.00000 0.00000 -0.00002 -0.00002 -3.14148 D16 0.00051 0.00000 0.00000 -0.00007 -0.00007 0.00044 D17 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D18 -3.14107 0.00000 0.00000 -0.00020 -0.00020 -3.14128 D19 2.11172 0.00000 0.00000 -0.00003 -0.00003 2.11169 D20 -2.10985 0.00000 0.00000 0.00002 0.00002 -2.10982 D21 0.00094 0.00000 0.00000 -0.00004 -0.00004 0.00091 D22 -1.02987 0.00000 0.00000 -0.00016 -0.00016 -1.03003 D23 1.03174 0.00000 0.00000 -0.00010 -0.00010 1.03164 D24 -3.14065 0.00000 0.00000 -0.00016 -0.00016 -3.14082 D25 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D26 -0.00051 0.00000 0.00000 0.00010 0.00010 -0.00041 D27 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00003 D28 3.14108 0.00000 0.00000 0.00024 0.00024 3.14132 D29 -0.00081 0.00000 0.00000 0.00015 0.00015 -0.00066 D30 3.14119 0.00000 0.00000 0.00010 0.00010 3.14130 D31 -3.14076 0.00000 0.00000 -0.00014 -0.00014 -3.14090 D32 0.00125 0.00000 0.00000 -0.00019 -0.00019 0.00106 D33 0.00082 0.00000 0.00000 -0.00017 -0.00017 0.00065 D34 -3.14116 0.00000 0.00000 -0.00006 -0.00006 -3.14122 D35 3.14076 0.00000 0.00000 0.00013 0.00013 3.14089 D36 -0.00121 0.00000 0.00000 0.00024 0.00024 -0.00097 D37 1.56700 0.00000 0.00000 -0.00017 -0.00017 1.56683 D38 -1.57476 0.00000 0.00000 -0.00046 -0.00046 -1.57522 D39 -1.57212 0.00000 0.00000 -0.00061 -0.00061 -1.57273 D40 1.56931 0.00000 0.00000 -0.00091 -0.00091 1.56840 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-9.269733D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4081 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4081 -DE/DX = 0.0 ! ! R4 R(3,11) 1.5189 -DE/DX = 0.0 ! ! R5 R(3,18) 1.33 -DE/DX = 0.0 ! ! R6 R(4,5) 1.5189 -DE/DX = 0.0 ! ! R7 R(4,19) 1.33 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0946 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0946 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0895 -DE/DX = 0.0 ! ! R11 R(9,19) 1.018 -DE/DX = 0.0 ! ! R12 R(10,18) 1.018 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0946 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0946 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(15,18) 2.3055 -DE/DX = 0.0 ! ! R17 R(15,19) 2.3055 -DE/DX = 0.0 ! ! R18 R(15,20) 2.7153 -DE/DX = 0.0 ! ! R19 R(16,20) 1.4124 -DE/DX = 0.0 ! ! R20 R(17,20) 1.4124 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.133 -DE/DX = 0.0 ! ! A2 A(2,1,4) 115.133 -DE/DX = 0.0 ! ! A3 A(3,1,4) 129.7341 -DE/DX = 0.0 ! ! A4 A(1,3,11) 116.6791 -DE/DX = 0.0 ! ! A5 A(1,3,18) 125.7781 -DE/DX = 0.0 ! ! A6 A(11,3,18) 117.5428 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.6792 -DE/DX = 0.0 ! ! A8 A(1,4,19) 125.7781 -DE/DX = 0.0 ! ! A9 A(5,4,19) 117.5427 -DE/DX = 0.0 ! ! A10 A(4,5,6) 110.0036 -DE/DX = 0.0 ! ! A11 A(4,5,7) 110.0056 -DE/DX = 0.0 ! ! A12 A(4,5,8) 112.6187 -DE/DX = 0.0 ! ! A13 A(6,5,7) 107.407 -DE/DX = 0.0 ! ! A14 A(6,5,8) 108.3238 -DE/DX = 0.0 ! ! A15 A(7,5,8) 108.323 -DE/DX = 0.0 ! ! A16 A(3,11,12) 110.0058 -DE/DX = 0.0 ! ! A17 A(3,11,13) 110.0035 -DE/DX = 0.0 ! ! A18 A(3,11,14) 112.6186 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.4069 -DE/DX = 0.0 ! ! A20 A(12,11,14) 108.3231 -DE/DX = 0.0 ! ! A21 A(13,11,14) 108.3238 -DE/DX = 0.0 ! ! A22 A(18,15,19) 82.5217 -DE/DX = 0.0 ! ! A23 A(18,15,20) 138.7363 -DE/DX = 0.0 ! ! A24 A(19,15,20) 138.7419 -DE/DX = 0.0 ! ! A25 A(3,18,10) 109.8083 -DE/DX = 0.0 ! ! A26 A(3,18,15) 128.0939 -DE/DX = 0.0 ! ! A27 A(10,18,15) 122.0978 -DE/DX = 0.0 ! ! A28 A(4,19,9) 109.8082 -DE/DX = 0.0 ! ! A29 A(4,19,15) 128.094 -DE/DX = 0.0 ! ! A30 A(9,19,15) 122.0978 -DE/DX = 0.0 ! ! A31 A(15,20,16) 130.4034 -DE/DX = 0.0 ! ! A32 A(15,20,17) 130.4351 -DE/DX = 0.0 ! ! A33 A(16,20,17) 99.1615 -DE/DX = 0.0 ! ! D1 D(2,1,3,11) 0.0014 -DE/DX = 0.0 ! ! D2 D(2,1,3,18) 180.0021 -DE/DX = 0.0 ! ! D3 D(4,1,3,11) -179.9858 -DE/DX = 0.0 ! ! D4 D(4,1,3,18) 0.0149 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -0.0022 -DE/DX = 0.0 ! ! D6 D(2,1,4,19) 179.9981 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 179.985 -DE/DX = 0.0 ! ! D8 D(3,1,4,19) -0.0147 -DE/DX = 0.0 ! ! D9 D(1,3,11,12) 120.8907 -DE/DX = 0.0 ! ! D10 D(1,3,11,13) -120.9874 -DE/DX = 0.0 ! ! D11 D(1,3,11,14) -0.0487 -DE/DX = 0.0 ! ! D12 D(18,3,11,12) -59.1099 -DE/DX = 0.0 ! ! D13 D(18,3,11,13) 59.012 -DE/DX = 0.0 ! ! D14 D(18,3,11,14) 179.9507 -DE/DX = 0.0 ! ! D15 D(1,3,18,10) -179.9923 -DE/DX = 0.0 ! ! D16 D(1,3,18,15) 0.0291 -DE/DX = 0.0 ! ! D17 D(11,3,18,10) 0.0084 -DE/DX = 0.0 ! ! D18 D(11,3,18,15) -179.9703 -DE/DX = 0.0 ! ! D19 D(1,4,5,6) 120.9929 -DE/DX = 0.0 ! ! D20 D(1,4,5,7) -120.8853 -DE/DX = 0.0 ! ! D21 D(1,4,5,8) 0.054 -DE/DX = 0.0 ! ! D22 D(19,4,5,6) -59.0074 -DE/DX = 0.0 ! ! D23 D(19,4,5,7) 59.1144 -DE/DX = 0.0 ! ! D24 D(19,4,5,8) -179.9462 -DE/DX = 0.0 ! ! D25 D(1,4,19,9) 179.9902 -DE/DX = 0.0 ! ! D26 D(1,4,19,15) -0.0295 -DE/DX = 0.0 ! ! D27 D(5,4,19,9) -0.0095 -DE/DX = 0.0 ! ! D28 D(5,4,19,15) 179.9709 -DE/DX = 0.0 ! ! D29 D(19,15,18,3) -0.0465 -DE/DX = 0.0 ! ! D30 D(19,15,18,10) 179.9772 -DE/DX = 0.0 ! ! D31 D(20,15,18,3) -179.9521 -DE/DX = 0.0 ! ! D32 D(20,15,18,10) 0.0716 -DE/DX = 0.0 ! ! D33 D(18,15,19,4) 0.0467 -DE/DX = 0.0 ! ! D34 D(18,15,19,9) -179.9752 -DE/DX = 0.0 ! ! D35 D(20,15,19,4) 179.9523 -DE/DX = 0.0 ! ! D36 D(20,15,19,9) -0.0696 -DE/DX = 0.0 ! ! D37 D(18,15,20,16) 89.7824 -DE/DX = 0.0 ! ! D38 D(18,15,20,17) -90.227 -DE/DX = 0.0 ! ! D39 D(19,15,20,16) -90.0756 -DE/DX = 0.0 ! ! D40 D(19,15,20,17) 89.9149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000008 0.000030 0.001200 2 1 0 -0.000007 0.001389 1.082412 3 6 0 1.274774 -0.000772 -0.596817 4 6 0 -1.274740 -0.000913 -0.596851 5 6 0 -2.468627 0.000036 0.342209 6 1 0 -3.090539 0.881448 0.156321 7 1 0 -3.089250 -0.883021 0.159806 8 1 0 -2.176220 0.002316 1.391728 9 1 0 -2.525460 -0.003084 -2.066103 10 1 0 2.525534 -0.002768 -2.066037 11 6 0 2.468634 0.000327 0.342278 12 1 0 3.089420 -0.882609 0.159841 13 1 0 3.090396 0.881859 0.156463 14 1 0 2.176194 0.002492 1.391787 15 20 0 0.000055 -0.003501 -3.637022 16 1 0 0.003091 -1.085136 -7.265993 17 1 0 -0.002710 1.065416 -7.270198 18 7 0 1.520478 -0.002385 -1.903931 19 7 0 -1.520409 -0.002557 -1.903972 20 15 0 0.000222 -0.008065 -6.352337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081213 0.000000 3 C 1.408067 2.108289 0.000000 4 C 1.408065 2.108287 2.549514 0.000000 5 C 2.492077 2.577205 3.859381 1.518947 0.000000 6 H 3.217521 3.344179 4.516800 2.154752 1.094631 7 H 3.216901 3.343173 4.516143 2.154783 1.094638 8 H 2.582546 2.198086 3.982924 2.183374 1.089494 9 H 3.263700 4.036221 4.074382 1.929509 2.408985 10 H 3.263703 4.036224 1.929511 4.074383 5.544484 11 C 2.492077 2.577205 1.518948 3.859380 4.937261 12 H 3.216937 3.343224 2.154787 4.516178 5.630649 13 H 3.217488 3.344129 2.154751 4.516767 5.631594 14 H 2.582542 2.198082 2.183372 3.982918 4.761931 15 Ca 3.638224 4.719437 3.296629 3.296627 4.682807 16 H 7.347768 8.418813 6.875386 6.876471 8.072901 17 H 7.349033 8.420110 6.877698 6.876676 8.072454 18 N 2.437490 3.351139 1.330008 3.085726 4.578003 19 N 2.437489 3.351138 3.085726 1.330008 2.438125 20 P 6.353542 7.434755 5.894959 5.895015 7.135280 6 7 8 9 10 6 H 0.000000 7 H 1.764473 0.000000 8 H 1.770616 1.770615 0.000000 9 H 2.457820 2.459028 3.475427 0.000000 10 H 6.104178 6.103689 5.836322 5.050994 0.000000 11 C 5.631639 5.630602 4.761934 5.544482 2.408989 12 H 6.426803 6.178670 5.479745 6.103709 2.458988 13 H 6.180935 6.426728 5.480577 6.104159 2.457873 14 H 5.480640 5.479673 4.352414 5.836316 3.475430 15 Ca 4.972359 4.973255 5.479465 2.974225 2.974229 16 H 8.278209 8.046485 8.993780 5.882454 5.879947 17 H 8.044981 8.278170 8.993514 5.881204 5.883564 18 N 5.127112 5.126804 4.952471 4.049187 1.018045 19 N 2.737075 2.737820 3.360320 1.018044 4.049188 20 P 7.259936 7.260743 8.044100 4.975027 4.974897 11 12 13 14 15 11 C 0.000000 12 H 1.094639 0.000000 13 H 1.094630 1.764472 0.000000 14 H 1.089493 1.770615 1.770615 0.000000 15 Ca 4.682812 4.973246 4.972384 5.479465 0.000000 16 H 8.071116 8.044219 8.276072 8.992356 3.786737 17 H 8.074141 8.280190 8.047129 8.994855 3.787157 18 N 2.438127 2.737796 2.737107 3.360319 2.305492 19 N 4.578003 5.126825 5.127095 4.952467 2.305488 20 P 7.135194 7.260608 7.259863 8.044030 2.715319 16 17 18 19 20 16 H 0.000000 17 H 2.150564 0.000000 18 N 5.676841 5.679535 0.000000 19 N 5.678406 5.678059 3.040887 0.000000 20 P 1.412394 1.412388 4.701013 4.701096 0.000000 Stoichiometry C5H11CaN2P Framework group C1[X(C5H11CaN2P)] Deg. of freedom 54 Full point group C1 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 6 0 -2.355631 0.000032 -0.000044 2 1 0 -3.436844 0.000056 -0.000108 3 6 0 -1.757567 1.274776 0.000074 4 6 0 -1.757627 -1.274738 0.000152 5 6 0 -2.696731 -2.468591 0.000298 6 1 0 -2.511921 -3.090488 -0.881351 7 1 0 -2.513293 -3.089242 0.883121 8 1 0 -3.746241 -2.176145 -0.000719 9 1 0 -0.288419 -2.525512 0.000533 10 1 0 -0.288300 2.525482 0.000342 11 6 0 -2.696619 2.468670 0.000128 12 1 0 -2.513102 3.089428 0.882860 13 1 0 -2.511837 3.090447 -0.881610 14 1 0 -3.746141 2.176269 -0.000788 15 20 0 1.282592 -0.000055 -0.000868 16 1 0 4.912856 0.002822 1.076422 17 1 0 4.914486 -0.002927 -1.074134 18 7 0 -0.450443 1.520432 0.000128 19 7 0 -0.450513 -1.520455 0.000225 20 15 0 3.997911 0.000013 0.000445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5974724 0.5052392 0.3870555 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -145.31861 -76.97271 -15.36960 -14.29245 -14.29245 Alpha occ. eigenvalues -- -12.50652 -12.50494 -12.50399 -10.22970 -10.22969 Alpha occ. eigenvalues -- -10.17870 -10.17870 -10.14896 -6.47269 -4.63514 Alpha occ. eigenvalues -- -4.63277 -4.62956 -1.76049 -1.04575 -1.03992 Alpha occ. eigenvalues -- -1.03623 -0.91122 -0.89427 -0.76193 -0.73689 Alpha occ. eigenvalues -- -0.70329 -0.59823 -0.56481 -0.53536 -0.47950 Alpha occ. eigenvalues -- -0.47552 -0.44750 -0.44253 -0.43434 -0.41665 Alpha occ. eigenvalues -- -0.38713 -0.38044 -0.34588 -0.34531 -0.32542 Alpha occ. eigenvalues -- -0.30795 -0.29776 -0.27334 -0.20983 -0.16393 Alpha virt. eigenvalues -- -0.04288 -0.04208 -0.01721 -0.00107 0.00437 Alpha virt. eigenvalues -- 0.01467 0.03759 0.04582 0.04908 0.05813 Alpha virt. eigenvalues -- 0.06404 0.06743 0.07773 0.08452 0.08977 Alpha virt. eigenvalues -- 0.10159 0.10413 0.10746 0.11350 0.11604 Alpha virt. eigenvalues -- 0.13875 0.13974 0.14003 0.15655 0.15999 Alpha virt. eigenvalues -- 0.19696 0.19816 0.21142 0.21983 0.23230 Alpha virt. eigenvalues -- 0.24937 0.27871 0.28274 0.31521 0.32190 Alpha virt. eigenvalues -- 0.33477 0.33633 0.35233 0.36127 0.37708 Alpha virt. eigenvalues -- 0.39249 0.40907 0.44763 0.45291 0.47954 Alpha virt. eigenvalues -- 0.49360 0.50709 0.52448 0.52861 0.53103 Alpha virt. eigenvalues -- 0.55040 0.56190 0.56388 0.56507 0.58414 Alpha virt. eigenvalues -- 0.59671 0.60271 0.61032 0.61650 0.62219 Alpha virt. eigenvalues -- 0.64575 0.68345 0.68822 0.69388 0.70562 Alpha virt. eigenvalues -- 0.70972 0.72777 0.75063 0.75077 0.78043 Alpha virt. eigenvalues -- 0.80327 0.80895 0.83193 0.87052 0.87786 Alpha virt. eigenvalues -- 0.88884 0.92991 0.93980 0.97187 0.97286 Alpha virt. eigenvalues -- 0.97437 1.04635 1.05093 1.09453 1.12224 Alpha virt. eigenvalues -- 1.13132 1.14036 1.19901 1.20416 1.22712 Alpha virt. eigenvalues -- 1.32041 1.32799 1.33148 1.34308 1.36392 Alpha virt. eigenvalues -- 1.37485 1.40378 1.41152 1.41153 1.44078 Alpha virt. eigenvalues -- 1.44386 1.45624 1.47090 1.48270 1.48428 Alpha virt. eigenvalues -- 1.50571 1.52299 1.52582 1.53198 1.53546 Alpha virt. eigenvalues -- 1.57024 1.58392 1.58971 1.60719 1.61440 Alpha virt. eigenvalues -- 1.63703 1.67013 1.72769 1.75229 1.77341 Alpha virt. eigenvalues -- 1.78064 1.78389 1.79100 1.80029 1.80547 Alpha virt. eigenvalues -- 1.84830 1.85435 1.90980 1.93931 1.96104 Alpha virt. eigenvalues -- 1.97484 1.99243 1.99629 2.00723 2.11858 Alpha virt. eigenvalues -- 2.12866 2.16903 2.21212 2.23736 2.24676 Alpha virt. eigenvalues -- 2.27646 2.30645 2.35697 2.36058 2.38471 Alpha virt. eigenvalues -- 2.39175 2.41046 2.41448 2.43540 2.43986 Alpha virt. eigenvalues -- 2.44097 2.45907 2.46724 2.49791 2.52259 Alpha virt. eigenvalues -- 2.55158 2.55417 2.58647 2.58956 2.62513 Alpha virt. eigenvalues -- 2.62674 2.70143 2.70707 2.72159 2.77760 Alpha virt. eigenvalues -- 2.83272 2.85416 2.89449 2.89825 2.94815 Alpha virt. eigenvalues -- 2.95893 2.97642 3.12804 3.12974 3.18432 Alpha virt. eigenvalues -- 3.24399 3.34247 3.37608 3.74207 3.74228 Alpha virt. eigenvalues -- 3.75708 3.78380 3.81760 3.81971 3.84015 Alpha virt. eigenvalues -- 3.88187 4.15326 4.22383 4.32707 4.33478 Alpha virt. eigenvalues -- 4.34707 4.43388 4.47391 4.85463 4.98010 Alpha virt. eigenvalues -- 6.97270 13.84903 13.91686 13.96679 14.44740 Alpha virt. eigenvalues -- 23.70221 23.85142 23.89982 23.96693 24.10776 Alpha virt. eigenvalues -- 35.63677 35.64263 108.33490 108.44661 108.51410 Alpha virt. eigenvalues -- 163.10797 317.42243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017239 0.407998 0.517400 0.517403 -0.063322 -0.000073 2 H 0.407998 0.587231 -0.033446 -0.033446 -0.011622 0.000609 3 C 0.517400 -0.033446 4.723861 -0.066201 0.007447 -0.000471 4 C 0.517403 -0.033446 -0.066201 4.723861 0.367425 -0.034380 5 C -0.063322 -0.011622 0.007447 0.367425 4.891002 0.396387 6 H -0.000073 0.000609 -0.000471 -0.034380 0.396387 0.564984 7 H -0.000098 0.000606 -0.000469 -0.034377 0.396407 -0.030939 8 H -0.004299 0.001714 0.000549 -0.027981 0.395424 -0.024140 9 H 0.009803 -0.000746 -0.000563 -0.056273 -0.013243 0.001888 10 H 0.009803 -0.000746 -0.056273 -0.000563 0.000031 -0.000002 11 C -0.063322 -0.011622 0.367425 0.007447 -0.000364 0.000013 12 H -0.000097 0.000606 -0.034378 -0.000469 0.000013 -0.000004 13 H -0.000074 0.000609 -0.034379 -0.000471 0.000013 0.000006 14 H -0.004299 0.001714 -0.027981 0.000549 -0.000013 0.000001 15 Ca -0.022323 0.000692 -0.009748 -0.009748 0.003260 0.000447 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N -0.062735 0.005408 0.479758 -0.011224 -0.000095 0.000029 19 N -0.062734 0.005408 -0.011224 0.479756 -0.071213 -0.001723 20 P 0.000026 0.000005 0.000165 0.000165 -0.000022 0.000000 7 8 9 10 11 12 1 C -0.000098 -0.004299 0.009803 0.009803 -0.063322 -0.000097 2 H 0.000606 0.001714 -0.000746 -0.000746 -0.011622 0.000606 3 C -0.000469 0.000549 -0.000563 -0.056273 0.367425 -0.034378 4 C -0.034377 -0.027981 -0.056273 -0.000563 0.007447 -0.000469 5 C 0.396407 0.395424 -0.013243 0.000031 -0.000364 0.000013 6 H -0.030939 -0.024140 0.001888 -0.000002 0.000013 -0.000004 7 H 0.564889 -0.024116 0.001883 -0.000002 0.000013 0.000006 8 H -0.024116 0.564988 0.001492 -0.000001 -0.000013 0.000001 9 H 0.001883 0.001492 0.528392 -0.000022 0.000031 -0.000002 10 H -0.000002 -0.000001 -0.000022 0.528390 -0.013243 0.001883 11 C 0.000013 -0.000013 0.000031 -0.013243 4.891003 0.396406 12 H 0.000006 0.000001 -0.000002 0.001883 0.396406 0.564898 13 H -0.000004 0.000001 -0.000002 0.001889 0.396387 -0.030939 14 H 0.000001 -0.000016 -0.000001 0.001492 0.395424 -0.024117 15 Ca 0.000450 -0.000737 -0.017814 -0.017814 0.003260 0.000451 16 H 0.000000 0.000000 -0.000003 -0.000003 0.000000 0.000000 17 H 0.000000 0.000000 -0.000003 -0.000003 0.000000 0.000000 18 N 0.000029 -0.000008 0.000260 0.349077 -0.071214 -0.001720 19 N -0.001720 0.005720 0.349077 0.000260 -0.000095 0.000029 20 P 0.000000 0.000001 -0.000542 -0.000542 -0.000022 0.000000 13 14 15 16 17 18 1 C -0.000074 -0.004299 -0.022323 0.000000 0.000000 -0.062735 2 H 0.000609 0.001714 0.000692 0.000000 0.000000 0.005408 3 C -0.034379 -0.027981 -0.009748 0.000000 0.000000 0.479758 4 C -0.000471 0.000549 -0.009748 0.000000 0.000000 -0.011224 5 C 0.000013 -0.000013 0.003260 0.000000 0.000000 -0.000095 6 H 0.000006 0.000001 0.000447 0.000000 0.000000 0.000029 7 H -0.000004 0.000001 0.000450 0.000000 0.000000 0.000029 8 H 0.000001 -0.000016 -0.000737 0.000000 0.000000 -0.000008 9 H -0.000002 -0.000001 -0.017814 -0.000003 -0.000003 0.000260 10 H 0.001889 0.001492 -0.017814 -0.000003 -0.000003 0.349077 11 C 0.396387 0.395424 0.003260 0.000000 0.000000 -0.071214 12 H -0.030939 -0.024117 0.000451 0.000000 0.000000 -0.001720 13 H 0.564974 -0.024139 0.000446 0.000000 0.000000 -0.001723 14 H -0.024139 0.564988 -0.000737 0.000000 0.000000 0.005720 15 Ca 0.000446 -0.000737 18.424331 -0.012415 -0.012419 0.136715 16 H 0.000000 0.000000 -0.012415 0.707476 -0.017153 0.000014 17 H 0.000000 0.000000 -0.012419 -0.017153 0.707466 0.000014 18 N -0.001723 0.005720 0.136715 0.000014 0.000014 6.829767 19 N 0.000029 -0.000008 0.136715 0.000014 0.000014 0.001926 20 P 0.000000 0.000001 0.208739 0.318552 0.318550 -0.002724 19 20 1 C -0.062734 0.000026 2 H 0.005408 0.000005 3 C -0.011224 0.000165 4 C 0.479756 0.000165 5 C -0.071213 -0.000022 6 H -0.001723 0.000000 7 H -0.001720 0.000000 8 H 0.005720 0.000001 9 H 0.349077 -0.000542 10 H 0.000260 -0.000542 11 C -0.000095 -0.000022 12 H 0.000029 0.000000 13 H 0.000029 0.000000 14 H -0.000008 0.000001 15 Ca 0.136715 0.208739 16 H 0.000014 0.318552 17 H 0.000014 0.318550 18 N 0.001926 -0.002724 19 N 6.829770 -0.002723 20 P -0.002723 14.811124 Mulliken atomic charges: 1 1 C -0.196296 2 H 0.079030 3 C 0.178531 4 C 0.178531 5 C -0.297514 6 H 0.127370 7 H 0.127440 8 H 0.111421 9 H 0.196388 10 H 0.196390 11 C -0.297514 12 H 0.127433 13 H 0.127377 14 H 0.111421 15 Ca 1.188249 16 H 0.003519 17 H 0.003535 18 N -0.657278 19 N -0.657280 20 P -0.650753 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.117267 2 H 0.000000 3 C 0.178531 4 C 0.178531 5 C 0.068717 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.068718 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 Ca 1.188249 16 H 0.000000 17 H 0.000000 18 N -0.460888 19 N -0.460891 20 P -0.643699 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2814.8917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8328 Y= -0.0002 Z= -0.0052 Tot= 5.8328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.6887 YY= -69.8167 ZZ= -73.0481 XY= -0.0006 XZ= -0.0121 YZ= 0.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5042 YY= 11.3678 ZZ= 8.1364 XY= -0.0006 XZ= -0.0121 YZ= 0.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -170.4934 YYY= -0.0002 ZZZ= -0.0175 XYY= -38.2633 XXY= -0.0031 XXZ= -0.0255 XZZ= 2.9629 YZZ= -0.0003 YYZ= 0.0004 XYZ= 0.0671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3510.6306 YYYY= -935.6524 ZZZZ= -116.1104 XXXY= -0.0130 XXXZ= -0.0945 YYYX= -0.0006 YYYZ= 0.0347 ZZZX= -0.0502 ZZZY= 0.0413 XXYY= -737.1369 XXZZ= -524.4743 YYZZ= -185.0035 XXYZ= 0.2647 YYXZ= -0.0365 ZZXY= -0.0002 N-N= 6.039509049252D+02 E-N=-4.339365990161D+03 KE= 1.322973190497D+03 Test job not archived. 1\1\GINC-CX1-11-4-3\FOpt\RB3LYP\6-311G(d,p)\C5H11Ca1N2P1\PHUNT\24-May- 2007\0\\# b3lyp/6-311G(d,p) int=ultrafine scf=conver=9 test opt\\title goes here\\0,1\C,0.000008,0.00003,0.0012\H,-0.000007,0.001389,1.08241 2\C,1.274774,-0.000772,-0.596817\C,-1.27474,-0.000913,-0.596851\C,-2.4 68627,0.000036,0.342209\H,-3.090539,0.881448,0.156321\H,-3.08925,-0.88 3021,0.159806\H,-2.17622,0.002316,1.391728\H,-2.52546,-0.003084,-2.066 103\H,2.525534,-0.002768,-2.066037\C,2.468634,0.000327,0.342278\H,3.08 942,-0.882609,0.159841\H,3.090396,0.881859,0.156463\H,2.176194,0.00249 2,1.391787\Ca,0.000055,-0.003501,-3.637022\H,0.003091,-1.085136,-7.265 993\H,-0.00271,1.065416,-7.270198\N,1.520478,-0.002385,-1.903931\N,-1. 520409,-0.002557,-1.903972\P,0.000222,-0.008065,-6.352337\\Version=AM6 4L-G03RevD.02\State=1-A\HF=-1325.8020059\RMSD=6.595e-10\RMSF=6.746e-06 \Thermal=0.\Dipole=-2.2947852,-0.0000835,-0.0020577\PG=C01 [X(C5H11Ca1 N2P1)]\\@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu May 24 15:09:43 2007.