############################################################################## ZINDO 99.1 for Linux compile #30 on Ago 31, 2009 at 11:10:21 Compiled by slater@localhost.localdomain Linked with libraries compiled for Linux on Ago 31, 2009 at 11:10:21 by slater@localhost.localdomain ############################################################################## ZINDO - A semi-empirical program package written by M. C. Zerner, J. E. Ridley, A. D. Bacon, W. D. Edwards, J. D. Head, J. McKelvey, J. C. Culberson, P. Knappe, M. G. Cory, B. Weiner, J. D. Baker, W. A. Parkinson, D. Kannis, J. Yu, N. Roesch, M. Kotzian, T. Tamm, M. M. Karelson, X. Zheng, G. Pearl, A. Broo, K. Albert, J. M. Cullen, C. J. Cramer, D. G. Truhlar, J. Li, G. D. Hawkins and D. A. Liotard. ############################################################################## TITLE OF THE RUN ================ Calculo CI de singletos da molecula /tmp/mopac/angelo/complexo para espectro apenas USER DEFINED VARIABLES ====================== RUNTYP CI * Type of run ONAME /tmp/mop * Base name for temporary and output files CISIZE 3601 * Estimated size of C.I. ACTSPC 202 * Estimated last active orbital in Rumer C.I. APX INDO/1 * Type of Hamiltonian used NEL 284 * Number of electrons MULT 1 * Multiplicity NMR 9448319 * NMR option (almost undocumented) ITMAX 50 * Maximum number of SCF iterations allowed LDOS 0 * Local density of states calc. SCFTOL 0.100E-05 * Convergence criteria for bond orders CHARGE 0.149-304 * Charge on the system THE VARIABLES MARKED WITH ASTERISK (*) ARE NOT AT THEIR DEFAULT VALUES DYNAMIC ALLOCATION INFORMATION ============================== 1 POINT CHARGES 17 ONE BASIS FUNCTION ATOMS (S) 48 FOUR BASIS FUNCTION ATOMS (S,P) 0 NINE BASIS FUNCTION ATOMS (S,P,D) 0 16 BASIS FUNCTION ATOMS (S,P,D,F) 3601 DETERMINANTS IN CI CALCULATION 202 LAST ACTIVE ORBITAL IN RUMER CI OPTIONS: ======== SPECTROSCOPIC: MATAGA NISHIMOTO INTEGRALS MODEL: INDO/1 NO. OF ATOMS IN DATAIN = 66 NO. OF VALENCE ELECTRONS = 284 MULTIPLICITY = 1 CONVERGENCE TOLERANCE = 0.000001 MEM: SUCCESSFULLY ALLOCATED 260117944 BYTES FOR ARRAYS. Xalloc denied memory at priority level 1 requested: 251281464 Xalloc denied memory at priority level 2 requested: 251281464 Xalloc denied memory at priority level 3 requested: 94228528 FILEOP: SUCCESSFULLY ALLOCATED 37429552 BYTES FOR INTERNAL FILES ZIO file allocation table Name Number Size (words) Size (bytes) ----------------------------------------- PART_TRN 1 8570254 34281016 TRNDEN 2 87784 351136 AOINTS 4 480728 1922912 VEC_DEN 9 218620 874480 ----------------------------------------- Allocated: 9357388 37429552 Opening external files: 3 MOMENTS 0 /tmp/mo.moments 7 SCF_DEN 0 /tmp/mo.scf_den 8 DENSEXT 0 /tmp/mo.densext 10 SCF_MAT 0 /tmp/mo.scfmat 11 RUMER 0 /tmp/mo.rumer 12 DIIS 175560 /tmp/mo.diis INTERACTION FACTORS: S(SIGMA)= 1.0000 ;P(SIGMA)= 1.2670 ;D(SIGMA)= 1.0000 P(PI) = 0.5850 ;D(PI) = 1.0000 ;D(DELTA)= 1.0000 CTR AT.NO. VAL.CHG. CORE CHG. TYPE COORDINATES 1 0 3.0000 0.0000 0 Ct -0.13372 -0.19271 0.01427 (CHARGED POINT) 2 8 6.0000 2.0000 2 O 2.25657 -0.35558 -0.11951 3 8 6.0000 2.0000 2 O -1.75839 1.57025 -0.07199 4 8 6.0000 2.0000 2 O 0.83933 -2.00964 -1.20753 5 8 6.0000 2.0000 2 O -1.83127 -1.21377 1.36137 6 8 6.0000 2.0000 2 O -2.02312 -0.41401 -1.44526 7 8 6.0000 2.0000 2 O 0.46544 -1.73198 1.75153 8 8 6.0000 2.0000 2 O 0.06820 1.22234 2.03906 9 8 6.0000 2.0000 2 O 1.01176 1.99261 -0.18617 10 8 6.0000 2.0000 2 O 0.45724 0.62347 -2.25459 11 6 4.0000 2.0000 2 C 1.25854 -3.34244 3.37512 12 6 4.0000 2.0000 2 C 0.12064 -2.58050 2.64438 13 6 4.0000 2.0000 2 C -1.22449 -2.80205 2.97815 14 6 4.0000 2.0000 2 C -2.17336 -2.05339 2.26242 15 6 4.0000 2.0000 2 C -3.68956 -2.19800 2.56106 16 6 4.0000 2.0000 2 C 1.67628 -3.89929 -2.45753 17 6 4.0000 2.0000 2 C 1.88943 -2.64098 -1.57290 18 6 4.0000 2.0000 2 C 3.18321 -2.20508 -1.24363 19 6 4.0000 2.0000 2 C 3.28041 -1.02509 -0.49343 20 6 4.0000 2.0000 2 C 4.66598 -0.43663 -0.11143 21 6 4.0000 2.0000 2 C -3.33953 3.39533 -0.02517 22 6 4.0000 2.0000 2 C -2.88153 1.99524 -0.51509 23 6 4.0000 2.0000 2 C -3.66112 1.27212 -1.42571 24 6 4.0000 2.0000 2 C -3.14630 0.03618 -1.85478 25 6 4.0000 2.0000 2 C -3.91074 -0.82306 -2.89848 26 6 4.0000 2.0000 2 C -0.11411 0.88775 3.45002 27 6 4.0000 2.0000 2 C 0.28277 2.67927 2.00237 28 6 4.0000 2.0000 2 C 1.26849 2.96109 0.88171 29 6 4.0000 2.0000 2 C 1.78981 2.43246 -1.34969 30 6 4.0000 2.0000 2 C 1.08135 1.90376 -2.58626 31 6 4.0000 2.0000 2 C 0.16371 -0.05133 -3.52885 32 9 7.0000 2.0000 2 F 0.83182 -4.36618 4.18016 33 9 7.0000 2.0000 2 F 1.99740 -2.53275 4.20145 34 9 7.0000 2.0000 2 F 2.16854 -3.91573 2.52741 35 9 7.0000 2.0000 2 F -4.46984 -2.25220 1.43731 36 9 7.0000 2.0000 2 F -4.02109 -3.31851 3.27723 37 9 7.0000 2.0000 2 F -4.19023 -1.15159 3.29501 38 9 7.0000 2.0000 2 F 1.19965 -3.58350 -3.70655 39 9 7.0000 2.0000 2 F 0.77457 -4.79097 -1.94246 40 9 7.0000 2.0000 2 F 2.80924 -4.63359 -2.69066 41 9 7.0000 2.0000 2 F 4.86253 -0.31742 1.23893 42 9 7.0000 2.0000 2 F 5.74317 -1.14772 -0.56768 43 9 7.0000 2.0000 2 F 4.85363 0.83347 -0.60460 44 9 7.0000 2.0000 2 F -2.97106 3.67514 1.26654 45 9 7.0000 2.0000 2 F -2.80406 4.42226 -0.76386 46 9 7.0000 2.0000 2 F -4.69192 3.60260 -0.05948 47 9 7.0000 2.0000 2 F -5.15592 -0.35284 -3.22340 48 9 7.0000 2.0000 2 F -3.24474 -0.90554 -4.09740 49 9 7.0000 2.0000 2 F -4.10955 -2.11956 -2.50863 50 1 1.0000 0.0000 1 H -1.52008 -3.53611 3.73555 51 1 1.0000 0.0000 1 H 4.07219 -2.76956 -1.54669 52 1 1.0000 0.0000 1 H -4.63284 1.64051 -1.77270 53 1 1.0000 0.0000 1 H -0.40008 -0.18999 3.51740 54 1 1.0000 0.0000 1 H 0.85441 1.06114 3.97723 55 1 1.0000 0.0000 1 H -0.93268 1.52427 3.86380 56 1 1.0000 0.0000 1 H 0.70354 3.04307 2.97215 57 1 1.0000 0.0000 1 H -0.72617 3.12808 1.79999 58 1 1.0000 0.0000 1 H 2.32991 2.81322 1.20779 59 1 1.0000 0.0000 1 H 1.10460 3.99790 0.49203 60 1 1.0000 0.0000 1 H 1.83815 3.54869 -1.39213 61 1 1.0000 0.0000 1 H 2.81232 1.98555 -1.22492 62 1 1.0000 0.0000 1 H 0.25908 2.58752 -2.91895 63 1 1.0000 0.0000 1 H 1.83740 1.75687 -3.39983 64 1 1.0000 0.0000 1 H 0.68178 -1.04149 -3.48093 65 1 1.0000 0.0000 1 H 0.52373 0.53848 -4.40128 66 1 1.0000 0.0000 1 H -0.94739 -0.17229 -3.57464 MOLAR MASS OF THE SYSTEM IS 755.33 GRAMS/MOLE MOMENT OF INERTIA IN GIVEN COORDINATES UNITS ARE AMU*ANGS**2 = A.U.*0.52916**2 1 2 3 1 8613.9 2 1174.1 10634.8 3 -62.6 414.1 11107.2 THE MOMENTS OF INERTIA ARE 0-FOLD DEGENERATE PRINCIPLE MOMENTS OF INERTIA 8.05780E+03 1.14992E+04 1.07989E+04 ROTATION VECTORS 9.026977 2.635496 -3.401155 -4.235028 6.839078 -5.940669 0.760416 6.803027 7.289760 AO. ATM SYM. TYPE N TYPE 3 EXPONENTS 3 COEFFICIENTS 1 2 S 0 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 2 2 P(X) 1 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 3 2 P(Y) 2 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 4 2 P(Z) 3 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 5 3 S 0 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 6 3 P(X) 1 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 7 3 P(Y) 2 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 8 3 P(Z) 3 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 9 4 S 0 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 10 4 P(X) 1 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 11 4 P(Y) 2 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 12 4 P(Z) 3 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 13 5 S 0 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 14 5 P(X) 1 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 15 5 P(Y) 2 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 16 5 P(Z) 3 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 17 6 S 0 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 18 6 P(X) 1 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 19 6 P(Y) 2 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 20 6 P(Z) 3 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 21 7 S 0 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 22 7 P(X) 1 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 23 7 P(Y) 2 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 24 7 P(Z) 3 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 25 8 S 0 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 26 8 P(X) 1 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 27 8 P(Y) 2 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 28 8 P(Z) 3 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 29 9 S 0 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 30 9 P(X) 1 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 31 9 P(Y) 2 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 32 9 P(Z) 3 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 33 10 S 0 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 34 10 P(X) 1 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 35 10 P(Y) 2 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 36 10 P(Z) 3 2 2 2.2750 2.2750 0.0000 1.0000 1.0000 0.0000 37 11 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 38 11 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 39 11 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 40 11 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 41 12 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 42 12 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 43 12 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 44 12 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 45 13 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 46 13 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 47 13 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 48 13 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 49 14 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 50 14 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 51 14 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 52 14 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 53 15 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 54 15 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 55 15 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 56 15 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 57 16 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 58 16 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 59 16 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 60 16 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 61 17 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 62 17 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 63 17 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 64 17 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 65 18 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 66 18 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 67 18 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 68 18 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 69 19 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 70 19 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 71 19 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 72 19 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 73 20 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 74 20 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 75 20 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 76 20 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 77 21 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 78 21 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 79 21 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 80 21 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 81 22 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 82 22 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 83 22 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 84 22 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 85 23 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 86 23 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 87 23 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 88 23 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 89 24 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 90 24 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 91 24 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 92 24 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 93 25 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 94 25 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 95 25 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 96 25 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 97 26 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 98 26 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 99 26 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 100 26 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 101 27 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 102 27 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 103 27 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 104 27 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 105 28 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 106 28 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 107 28 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 108 28 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 109 29 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 110 29 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 111 29 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 112 29 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 113 30 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 114 30 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 115 30 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 116 30 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 117 31 S 0 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 118 31 P(X) 1 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 119 31 P(Y) 2 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 120 31 P(Z) 3 2 2 1.6250 1.6250 0.0000 1.0000 1.0000 0.0000 121 32 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 122 32 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 123 32 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 124 32 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 125 33 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 126 33 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 127 33 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 128 33 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 129 34 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 130 34 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 131 34 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 132 34 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 133 35 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 134 35 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 135 35 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 136 35 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 137 36 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 138 36 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 139 36 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 140 36 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 141 37 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 142 37 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 143 37 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 144 37 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 145 38 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 146 38 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 147 38 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 148 38 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 149 39 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 150 39 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 151 39 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 152 39 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 153 40 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 154 40 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 155 40 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 156 40 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 157 41 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 158 41 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 159 41 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 160 41 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 161 42 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 162 42 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 163 42 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 164 42 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 165 43 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 166 43 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 167 43 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 168 43 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 169 44 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 170 44 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 171 44 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 172 44 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 173 45 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 174 45 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 175 45 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 176 45 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 177 46 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 178 46 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 179 46 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 180 46 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 181 47 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 182 47 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 183 47 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 184 47 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 185 48 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 186 48 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 187 48 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 188 48 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 189 49 S 0 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 190 49 P(X) 1 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 191 49 P(Y) 2 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 192 49 P(Z) 3 2 2 2.6000 2.6000 0.0000 1.0000 1.0000 0.0000 193 50 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 194 51 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 195 52 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 196 53 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 197 54 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 198 55 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 199 56 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 200 57 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 201 58 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 202 59 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 203 60 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 204 61 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 205 62 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 206 63 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 207 64 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 208 65 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 209 66 S 0 1 1 1.2000 1.2000 0.0000 1.0000 1.0000 0.0000 NEAREST NEIGHBOR INTERATOMIC DISTANCES (ANGSTROMS) 12- 7( C, O) 1.2791: 12- 11( C, C) 1.5522: 13- 12( C, C) 1.4035: 14- 5( C, O) 1.2782: 14- 13( C, C) 1.4047: 15- 14( C, C) 1.5521: 17- 4( C, O) 1.2786: 17- 16( C, C) 1.5529: 18- 17( C, C) 1.4044: 19- 2( C, O) 1.2792: 19- 18( C, C) 1.4017: 20- 19( C, C) 1.5531: 22- 3( C, O) 1.2800: 22- 21( C, C) 1.5524: 23- 22( C, C) 1.4000: 24- 6( C, O) 1.2775: 24- 23( C, C) 1.4059: 25- 24( C, C) 1.5531: 26- 8( C, O) 1.4615: 27- 8( C, O) 1.4731: 28- 9( C, O) 1.4643: 28- 27( C, C) 1.5189: 29- 9( C, O) 1.4672: 30- 10( C, O) 1.4624: 30- 29( C, C) 1.5200: 31- 10( C, O) 1.4715: 32- 11( F, C) 1.3705: 33- 11( F, C) 1.3727: 34- 11( F, C) 1.3694: 35- 15( F, C) 1.3692: 36- 15( F, C) 1.3705: 37- 15( F, C) 1.3727: 38- 16( F, C) 1.3737: 39- 16( F, C) 1.3687: 40- 16( F, C) 1.3701: 41- 20( F, C) 1.3698: 42- 20( F, C) 1.3690: 43- 20( F, C) 1.3753: 44- 21( F, C) 1.3721: 45- 21( F, C) 1.3737: 46- 21( F, C) 1.3686: 47- 25( F, C) 1.3701: 48- 25( F, C) 1.3740: 49- 25( F, C) 1.3684: 50- 13( H, C) 1.0954: 51- 18( H, C) 1.0958: 52- 23( H, C) 1.0956: 53- 26( H, C) 1.1171: 54- 26( H, C) 1.1163: 55- 26( H, C) 1.1164: 56- 27( H, C) 1.1180: 57- 27( H, C) 1.1227: 58- 28( H, C) 1.1202: 59- 28( H, C) 1.1197: 60- 29( H, C) 1.1181: 61- 29( H, C) 1.1229: 62- 30( H, C) 1.1200: 63- 30( H, C) 1.1203: 64- 31( H, C) 1.1185: 65- 31( H, C) 1.1129: 66- 31( H, C) 1.1186: NEAREST NEIGHBOR BOND ANGLES ANGLE DEGREES ANGLE DEGREES ANGLE DEGREES 26 - 8 - 27 105.58 28 - 9 - 29 106.68 30 - 10 - 31 106.87 12 - 11 - 32 114.52 12 - 11 - 33 112.86 12 - 11 - 34 113.65 32 - 11 - 33 104.75 32 - 11 - 34 104.94 33 - 11 - 34 105.18 7 - 12 - 11 117.17 7 - 12 - 13 121.94 11 - 12 - 13 120.87 12 - 13 - 14 116.24 12 - 13 - 50 121.93 14 - 13 - 50 121.82 5 - 14 - 13 121.90 5 - 14 - 15 117.28 13 - 14 - 15 120.81 14 - 15 - 35 113.73 14 - 15 - 36 114.39 14 - 15 - 37 112.84 35 - 15 - 36 104.99 35 - 15 - 37 105.14 36 - 15 - 37 104.81 17 - 16 - 38 112.29 17 - 16 - 39 113.83 17 - 16 - 40 114.69 38 - 16 - 39 105.27 38 - 16 - 40 104.80 39 - 16 - 40 105.05 4 - 17 - 16 116.75 4 - 17 - 18 122.44 16 - 17 - 18 120.77 17 - 18 - 19 116.79 17 - 18 - 51 121.51 19 - 18 - 51 121.70 2 - 19 - 18 122.79 2 - 19 - 20 116.35 18 - 19 - 20 120.83 19 - 20 - 41 113.80 19 - 20 - 42 115.04 19 - 20 - 43 112.55 41 - 20 - 42 105.12 41 - 20 - 43 104.69 42 - 20 - 43 104.64 22 - 21 - 44 113.69 22 - 21 - 45 112.92 22 - 21 - 46 114.85 44 - 21 - 45 104.43 44 - 21 - 46 104.96 45 - 21 - 46 104.98 3 - 22 - 21 116.68 3 - 22 - 23 122.84 21 - 22 - 23 120.45 22 - 23 - 24 116.66 22 - 23 - 52 121.75 24 - 23 - 52 121.58 6 - 24 - 23 122.27 6 - 24 - 25 116.95 23 - 24 - 25 120.74 24 - 25 - 47 114.63 24 - 25 - 48 112.40 24 - 25 - 49 113.84 47 - 25 - 48 104.73 47 - 25 - 49 105.11 48 - 25 - 49 105.20 8 - 26 - 53 108.12 8 - 26 - 54 108.19 8 - 26 - 55 108.59 53 - 26 - 54 110.09 53 - 26 - 55 109.88 54 - 26 - 55 111.87 8 - 27 - 28 107.24 8 - 27 - 56 110.80 8 - 27 - 57 105.60 28 - 27 - 56 109.60 28 - 27 - 57 112.09 56 - 27 - 57 111.38 9 - 28 - 27 107.55 9 - 28 - 58 106.92 9 - 28 - 59 109.45 27 - 28 - 58 112.07 27 - 28 - 59 109.49 58 - 28 - 59 111.24 9 - 29 - 30 107.08 9 - 29 - 60 110.63 9 - 29 - 61 105.99 30 - 29 - 60 109.66 30 - 29 - 61 112.11 60 - 29 - 61 111.24 10 - 30 - 29 108.60 10 - 30 - 62 106.77 10 - 30 - 63 109.75 29 - 30 - 62 111.81 29 - 30 - 63 108.77 62 - 30 - 63 111.09 10 - 31 - 64 106.05 10 - 31 - 65 111.79 10 - 31 - 66 106.45 64 - 31 - 65 110.66 64 - 31 - 66 111.47 65 - 31 - 66 110.28 >>> Theoretical integrals for Rydbergs <<< CORE REPULSION ENERGY = 3847.304154 RES. INT. FOR AT. NO. 0 S = 0.0000 P =******** D =******** F = 0.0000 eV RES. INT. FOR AT. NO. 8 S =-54.0000 P =-54.0000 D = -1.0000 F = 0.0000 eV RES. INT. FOR AT. NO. 6 S =-17.0000 P =-17.0000 D = -1.0000 F = 0.0000 eV RES. INT. FOR AT. NO. 9 S =-44.0000 P =-44.0000 D = -1.0000 F = 0.0000 eV RES. INT. FOR AT. NO. 1 S =-12.0000 P = -1.0000 D = -1.0000 F = 0.0000 eV OVERLAP MATRIX FOCK TRANSFORMATION MATRIX FORMED (S**(-1/2)) >>>>> SUM FORM FOR BETA <<<<< COULOMB MATRIX ONE ELECTRON MATRIX STARTING MATRIX RESTRICTED HARTREE-FOCK CALC.- ALL OCC. ORBITALS CONTAIN 2 ELECTRONS AND ARE FILLED IN ORDER CYCLE 1 E(SCF) = -542.96056538 au DIFF. = CYCLE 2 E(SCF) = -543.90582522 au DIFF. = 9.45260E-01 CYCLE 3 E(SCF) = -544.46789325 au DIFF. = 5.62068E-01 CYCLE 4 E(SCF) = -544.58591594 au DIFF. = 1.18023E-01 CYCLE 5 E(SCF) = -544.63629498 au DIFF. = 5.03790E-02 CYCLE 6 E(SCF) = -544.64070092 au DIFF. = 4.40594E-03 CYCLE 7 E(SCF) = -544.64121024 au DIFF. = 5.09320E-04 CYCLE 8 E(SCF) = -544.64126323 au DIFF. = 5.29945E-05 CYCLE 9 E(SCF) = -544.64126727 au DIFF. = 4.03718E-06 CYCLE 10 E(SCF) = -544.64126761 au DIFF. = 3.39332E-07 CYCLE 11 E(SCF) = -544.64126765 au DIFF. = 4.24079E-08 IN DIIS - INITIALIZING...; SCF cycle= 12 ++ IN DIIS, ITERATION# = 1 CYCLE 12 E(SCF) = -544.64126766 au DIFF. = 1.08403E-08 ++ IN DIIS, ITERATION# = 2 CYCLE 13 E(SCF) = -544.64126766 au DIFF. = 2.73758E-09 ++ IN DIIS, ITERATION# = 3 CYCLE 14 E(SCF) = -544.64126766 au DIFF. = 1.04228E-09 ++ IN DIIS, ITERATION# = 4 CYCLE 15 E(SCF) = -544.64126766 au DIFF. = 6.27551E-11 ++ IN DIIS, ITERATION# = 5 CYCLE 16 E(SCF) = -544.64126766 au DIFF. = -5.45697E-12 ++ IN DIIS, ITERATION# = 6 CYCLE 17 E(SCF) = -544.64126766 au DIFF. = -3.63798E-12 ++ IN DIIS, ITERATION# = 7 SENSE LIGHT 2 IS ON (ENERGY) CYCLE 18 E(SCF) = -544.64126766 au DIFF. = 1.27329E-11 EIGENVALUES DIAG. NO. 18 NO. 1 2 3 4 5 6 SYMMETRY a a a a a a VALUE(A.U.) -2.09834 -2.02151 -2.00234 -1.99918 -1.98653 -1.92777 NO. 7 8 9 10 11 12 SYMMETRY a a a a a a VALUE(A.U.) -1.90450 -1.90184 -1.89681 -1.86381 -1.86205 -1.85975 NO. 13 14 15 16 17 18 SYMMETRY a a a a a a VALUE(A.U.) -1.78298 -1.78156 -1.77403 -1.63100 -1.62867 -1.62683 NO. 19 20 21 22 23 24 SYMMETRY a a a a a a VALUE(A.U.) -1.62524 -1.62345 -1.61911 -1.61886 -1.61873 -1.61685 NO. 25 26 27 28 29 30 SYMMETRY a a a a a a VALUE(A.U.) -1.61411 -1.61282 -1.60924 -1.45348 -1.30231 -1.27280 NO. 31 32 33 34 35 36 SYMMETRY a a a a a a VALUE(A.U.) -1.27063 -1.26512 -1.14402 -1.12981 -1.07194 -1.06981 NO. 37 38 39 40 41 42 SYMMETRY a a a a a a VALUE(A.U.) -1.06547 -1.06081 -1.04151 -1.03945 -1.03761 -0.97207 NO. 43 44 45 46 47 48 SYMMETRY a a a a a a VALUE(A.U.) -0.93688 -0.91586 -0.89078 -0.87882 -0.87646 -0.86983 NO. 49 50 51 52 53 54 SYMMETRY a a a a a a VALUE(A.U.) -0.86743 -0.86530 -0.86271 -0.85667 -0.83787 -0.82833 NO. 55 56 57 58 59 60 SYMMETRY a a a a a a VALUE(A.U.) -0.82664 -0.82540 -0.82373 -0.82261 -0.82133 -0.81917 NO. 61 62 63 64 65 66 SYMMETRY a a a a a a VALUE(A.U.) -0.81654 -0.81576 -0.81515 -0.81454 -0.81311 -0.80883 NO. 67 68 69 70 71 72 SYMMETRY a a a a a a VALUE(A.U.) -0.79635 -0.78956 -0.78791 -0.78095 -0.75242 -0.74673 NO. 73 74 75 76 77 78 SYMMETRY a a a a a a VALUE(A.U.) -0.74276 -0.73903 -0.71156 -0.71011 -0.70328 -0.69965 NO. 79 80 81 82 83 84 SYMMETRY a a a a a a VALUE(A.U.) -0.67806 -0.67454 -0.66981 -0.66917 -0.66574 -0.66088 NO. 85 86 87 88 89 90 SYMMETRY a a a a a a VALUE(A.U.) -0.65859 -0.64663 -0.64198 -0.64015 -0.63884 -0.63679 NO. 91 92 93 94 95 96 SYMMETRY a a a a a a VALUE(A.U.) -0.63141 -0.63026 -0.62900 -0.62834 -0.62800 -0.62781 NO. 97 98 99 100 101 102 SYMMETRY a a a a a a VALUE(A.U.) -0.62588 -0.62399 -0.61590 -0.60994 -0.60510 -0.60437 NO. 103 104 105 106 107 108 SYMMETRY a a a a a a VALUE(A.U.) -0.60248 -0.60181 -0.59948 -0.59840 -0.59736 -0.59710 NO. 109 110 111 112 113 114 SYMMETRY a a a a a a VALUE(A.U.) -0.59515 -0.59423 -0.59397 -0.59377 -0.59370 -0.59245 NO. 115 116 117 118 119 120 SYMMETRY a a a a a a VALUE(A.U.) -0.59226 -0.59090 -0.59025 -0.58991 -0.58916 -0.58832 NO. 121 122 123 124 125 126 SYMMETRY a a a a a a VALUE(A.U.) -0.58812 -0.58645 -0.58611 -0.58285 -0.57961 -0.57822 NO. 127 128 129 130 131 132 SYMMETRY a a a a a a VALUE(A.U.) -0.57609 -0.57205 -0.55339 -0.53171 -0.51641 -0.50446 NO. 133 134 135 136 137 138 SYMMETRY a a a a a a VALUE(A.U.) -0.49901 -0.49076 -0.48937 -0.48799 -0.42300 -0.42252 NO. 139 140 141 142 143 144 SYMMETRY a a a a a a VALUE(A.U.) -0.41364 -0.38713 -0.38575 -0.38172 -0.06979 -0.06826 NO. 145 146 147 148 149 150 SYMMETRY a a a a a a VALUE(A.U.) -0.06390 0.01085 0.01221 0.01586 0.01621 0.01763 NO. 151 152 153 154 155 156 SYMMETRY a a a a a a VALUE(A.U.) 0.02097 0.04117 0.04267 0.04626 0.05460 0.06256 NO. 157 158 159 160 161 162 SYMMETRY a a a a a a VALUE(A.U.) 0.08742 0.08970 0.09338 0.09575 0.09881 0.10007 NO. 163 164 165 166 167 168 SYMMETRY a a a a a a VALUE(A.U.) 0.10380 0.16907 0.17175 0.17428 0.17654 0.18034 NO. 169 170 171 172 173 174 SYMMETRY a a a a a a VALUE(A.U.) 0.18178 0.18289 0.18586 0.18808 0.18990 0.19117 NO. 175 176 177 178 179 180 SYMMETRY a a a a a a VALUE(A.U.) 0.21524 0.21664 0.22016 0.22705 0.23593 0.26226 NO. 181 182 183 184 185 186 SYMMETRY a a a a a a VALUE(A.U.) 0.26475 0.26861 0.27120 0.27286 0.27380 0.27421 NO. 187 188 189 190 191 192 SYMMETRY a a a a a a VALUE(A.U.) 0.27551 0.27673 0.27733 0.27739 0.27848 0.29323 NO. 193 194 195 196 197 198 SYMMETRY a a a a a a VALUE(A.U.) 0.29479 0.29884 0.35032 0.36168 0.36503 0.36703 NO. 199 200 201 202 203 204 SYMMETRY a a a a a a VALUE(A.U.) 0.36838 0.37265 0.43424 0.43912 0.44302 0.55623 NO. 205 206 207 208 209 SYMMETRY a a a a a VALUE(A.U.) 0.55811 0.56040 0.56976 0.57266 0.57788 EIGENVECTOR MATRIX RHF/ROHF - MOs follow: MO # 1 a -2.098342 MO # 2 a -2.021506 MO # 3 a -2.002340 O 9 2s 0.517 O 8 2s -0.450 O 7 2s -0.340 O 8 2s 0.330 O 10 2s 0.417 O 5 2s -0.339 O 10 2s 0.321 C 27 2s -0.225 C 12 2s -0.270 C 28 2s 0.273 C 26 2s -0.214 C 14 2s -0.268 C 29 2s 0.271 C 30 2s 0.211 O 6 2s -0.241 MO # 4 a -1.999176 MO # 5 a -1.986526 MO # 6 a -1.927771 O 3 2s -0.352 O 2 2s 0.304 O 9 2s 0.433 O 6 2s -0.347 O 4 2s 0.296 O 10 2s -0.373 C 22 2s -0.283 O 10 2s -0.270 O 8 2s -0.373 C 24 2s -0.278 C 19 2s 0.248 C 31 2s -0.198 O 2 2s 0.242 C 17 2s 0.241 C 26 2s -0.197 MO # 7 a -1.904505 MO # 8 a -1.901837 MO # 9 a -1.896814 C 21 2s 0.342 C 20 2s 0.324 C 11 2s -0.339 F 44 2s 0.320 F 43 2s 0.298 C 15 2s 0.328 F 45 2s 0.303 C 16 2s -0.293 F 34 2s -0.307 C 25 2s -0.291 F 41 2s 0.291 F 33 2s -0.302 F 46 2s 0.276 F 39 2s -0.261 F 35 2s 0.297 MO # 10 a -1.863808 MO # 11 a -1.862048 MO # 12 a -1.859746 F 47 2s 0.352 F 40 2s -0.344 F 36 2s -0.334 C 25 2s 0.336 C 16 2s -0.325 F 32 2s -0.326 F 48 2s 0.328 F 38 2s -0.318 C 15 2s -0.314 F 49 2s 0.320 F 42 2s -0.315 F 37 2s -0.311 F 46 2s 0.307 F 39 2s -0.311 C 11 2s -0.302 MO # 13 a -1.782976 MO # 14 a -1.781560 MO # 15 a -1.774027 O 6 2s 0.443 O 4 2s 0.445 O 5 2s -0.450 O 3 2s -0.439 O 2 2s -0.438 O 7 2s 0.446 F 47 2s -0.270 F 40 2s -0.270 F 32 2s -0.258 F 46 2s 0.248 F 42 2s 0.260 F 36 2s 0.258 C 22 2s -0.244 C 17 2s 0.245 C 14 2s -0.250 MO # 16 a -1.631005 MO # 17 a -1.628670 MO # 18 a -1.626830 F 44 2s 0.564 F 42 2s 0.590 F 45 2s -0.737 F 46 2s -0.537 F 43 2s -0.391 F 44 2s 0.396 F 47 2s -0.333 F 40 2s 0.367 F 46 2s 0.342 C 21 2p(x) 0.261 C 20 2p(y) -0.270 C 21 2p(z) 0.287 C 21 2p(z) 0.209 F 41 2s -0.251 C 21 2p(x) -0.197 MO # 19 a -1.625238 MO # 20 a -1.623451 MO # 21 a -1.619107 F 41 2s -0.673 F 32 2s 0.498 F 48 2s 0.614 F 43 2s 0.597 F 36 2s 0.445 F 49 2s -0.553 C 20 2p(z) -0.342 F 34 2s -0.408 F 38 2s 0.262 C 20 2p(y) 0.171 F 35 2s -0.372 C 25 2p(z) -0.257 F 41 2p(z) 0.117 C 11 2p(x) -0.202 F 39 2s -0.236 MO # 22 a -1.618864 MO # 23 a -1.618734 MO # 24 a -1.616847 F 38 2s 0.557 F 33 2s 0.629 F 37 2s -0.705 F 39 2s -0.497 F 34 2s -0.495 F 35 2s 0.525 F 33 2s 0.290 F 38 2s -0.264 C 15 2p(z) -0.270 C 16 2p(z) -0.258 C 11 2p(y) 0.258 C 15 2p(y) -0.269 F 48 2s -0.246 F 39 2s 0.239 F 36 2s 0.185 MO # 25 a -1.614106 MO # 26 a -1.612822 MO # 27 a -1.609240 F 47 2s -0.605 F 40 2s -0.584 F 36 2s -0.496 F 49 2s 0.400 F 39 2s 0.372 F 32 2s 0.463 F 46 2s 0.298 F 42 2s 0.362 F 35 2s 0.380 F 44 2s -0.287 C 16 2p(x) -0.316 F 34 2s -0.296 F 48 2s 0.286 F 38 2s 0.292 F 33 2s -0.235 MO # 28 a -1.453481 MO # 29 a -1.302312 MO # 30 a -1.272801 O 9 2p(z) 0.371 C 27 2s -0.331 C 23 2s -0.610 C 29 2s -0.340 C 30 2s -0.329 C 22 2p(x) 0.277 C 28 2s 0.337 O 10 2p(y) -0.303 H 52 1s -0.275 C 30 2s -0.251 C 31 2s 0.292 C 24 2p(y) -0.251 C 27 2s 0.248 C 26 2s 0.286 C 22 2s -0.234 MO # 31 a -1.270626 MO # 32 a -1.265124 MO # 33 a -1.144019 C 18 2s -0.609 C 13 2s 0.611 C 26 2s 0.312 C 17 2p(x) -0.342 H 50 1s 0.276 C 31 2s -0.293 H 51 1s -0.274 C 12 2p(x) -0.256 O 8 2p(y) -0.283 C 19 2p(y) 0.273 C 14 2p(z) 0.236 C 28 2s 0.278 C 19 2s -0.232 C 14 2p(y) -0.231 O 10 2p(y) 0.276 MO # 34 a -1.129811 MO # 35 a -1.071943 MO # 36 a -1.069812 C 29 2s 0.274 C 22 2s 0.320 C 19 2s 0.322 O 9 2s -0.261 C 24 2s -0.311 C 17 2s -0.312 C 28 2s 0.258 C 23 2p(y) 0.281 C 19 2p(x) 0.301 C 27 2p(y) 0.237 C 21 2p(y) -0.263 C 20 2p(x) -0.241 H 60 1s 0.227 C 24 2p(x) 0.258 C 20 2s 0.239 MO # 37 a -1.065471 MO # 38 a -1.060813 MO # 39 a -1.041509 C 13 2p(x) -0.326 O 9 2p(z) 0.396 C 22 2p(y) 0.332 C 12 2s -0.319 C 27 2s -0.296 C 24 2p(y) -0.268 C 14 2s 0.316 C 30 2s 0.285 C 25 2s 0.254 C 15 2p(x) 0.272 H 56 1s -0.250 C 24 2p(z) -0.253 C 11 2s -0.229 H 63 1s 0.234 O 3 2p(y) 0.235 MO # 40 a -1.039446 MO # 41 a -1.037607 MO # 42 a -0.972071 C 17 2p(y) -0.300 C 14 2p(x) -0.379 C 26 2p(z) -0.276 C 19 2p(x) 0.281 C 12 2p(x) 0.335 C 31 2p(z) 0.266 C 16 2s 0.253 O 5 2p(x) -0.273 C 26 2s -0.245 C 20 2p(x) -0.242 C 15 2p(x) 0.260 C 31 2s -0.244 C 20 2s 0.240 O 7 2p(x) 0.256 O 9 2s -0.236 MO # 43 a -0.936876 MO # 44 a -0.915862 MO # 45 a -0.890778 C 26 2p(z) 0.325 O 9 2p(x) 0.273 O 8 2p(y) -0.292 C 31 2p(z) 0.305 O 9 2p(y) -0.258 O 10 2p(z) 0.288 O 10 2p(y) -0.270 O 8 2p(x) 0.246 O 9 2p(x) -0.255 O 8 2p(y) 0.248 O 10 2p(x) 0.235 O 9 2p(y) -0.253 C 26 2s 0.237 H 58 1s 0.224 C 27 2p(z) -0.239 MO # 46 a -0.878817 MO # 47 a -0.876462 MO # 48 a -0.869833 F 44 2p(z) 0.418 F 41 2p(z) -0.386 F 34 2p(z) 0.281 F 46 2p(x) -0.314 F 43 2p(y) -0.377 F 35 2p(z) -0.273 F 45 2p(z) -0.287 C 20 2s 0.282 F 33 2p(y) -0.260 C 21 2s -0.285 F 43 2s -0.261 C 11 2s 0.253 F 44 2s 0.270 F 42 2p(y) 0.247 F 34 2s -0.232 MO # 49 a -0.867426 MO # 50 a -0.865300 MO # 51 a -0.862710 F 49 2p(y) 0.276 F 40 2p(x) -0.327 F 35 2p(z) 0.307 F 48 2p(z) 0.273 F 38 2p(z) 0.276 F 36 2p(y) 0.302 F 47 2p(x) 0.271 C 16 2s 0.240 F 37 2p(y) -0.293 C 25 2s 0.253 F 39 2p(x) 0.220 C 15 2s 0.227 F 48 2p(x) -0.238 F 38 2s -0.208 C 15 2p(x) -0.224 MO # 52 a -0.856672 MO # 53 a -0.837872 MO # 54 a -0.828334 O 10 2p(x) 0.346 O 8 2p(z) 0.276 F 44 2p(z) -0.242 O 8 2p(x) -0.341 O 9 2s 0.254 F 43 2p(y) -0.236 C 27 2p(x) -0.244 O 10 2p(y) -0.236 F 46 2p(x) -0.198 H 57 1s 0.243 C 26 2p(z) -0.215 F 42 2p(x) 0.197 C 31 2p(x) 0.219 C 27 2p(y) 0.202 C 20 2p(y) 0.188 MO # 55 a -0.826644 MO # 56 a -0.825396 MO # 57 a -0.823729 F 44 2p(z) 0.324 F 46 2p(x) 0.452 F 40 2p(x) -0.317 F 45 2p(y) -0.297 F 45 2p(y) 0.354 F 42 2p(x) 0.298 C 21 2p(z) -0.292 C 21 2p(x) -0.343 C 16 2p(x) 0.218 F 45 2p(x) -0.232 F 46 2s -0.239 F 42 2p(y) -0.213 F 44 2p(y) 0.202 F 45 2p(z) -0.219 F 40 2p(y) 0.202 MO # 58 a -0.822611 MO # 59 a -0.821331 MO # 60 a -0.819174 F 41 2p(z) 0.382 F 43 2p(y) -0.274 F 36 2p(y) -0.312 F 43 2p(y) -0.298 F 41 2p(z) 0.249 F 32 2p(y) 0.304 C 20 2p(z) -0.289 F 34 2p(x) 0.231 F 32 2p(z) -0.254 F 41 2s 0.200 O 10 2p(z) -0.205 C 11 2p(y) -0.226 F 47 2p(x) 0.191 C 11 2p(z) 0.194 F 33 2p(z) 0.221 MO # 61 a -0.816537 MO # 62 a -0.815755 MO # 63 a -0.815155 F 48 2p(z) -0.343 F 47 2p(x) 0.281 F 39 2p(x) -0.351 F 49 2p(y) 0.293 F 36 2p(y) -0.230 F 38 2p(z) 0.343 C 25 2p(z) 0.212 O 5 2s -0.196 C 16 2p(z) -0.299 F 38 2p(z) 0.196 F 49 2p(y) -0.185 F 39 2p(y) -0.282 F 48 2s 0.185 O 6 2s 0.184 F 38 2p(x) 0.254 MO # 64 a -0.814541 MO # 65 a -0.813111 MO # 66 a -0.808829 F 49 2p(y) 0.370 F 37 2p(y) -0.352 O 8 2p(z) 0.309 F 48 2p(z) -0.304 C 15 2p(y) 0.275 O 10 2p(z) 0.234 C 25 2p(z) 0.226 F 36 2p(z) 0.260 F 34 2p(x) 0.204 F 38 2p(z) -0.220 F 37 2p(x) 0.254 C 31 2p(y) -0.181 F 49 2s -0.178 F 35 2p(x) -0.247 C 26 2p(y) 0.180 MO # 67 a -0.796348 MO # 68 a -0.789565 MO # 69 a -0.787911 F 47 2p(x) -0.228 O 4 2p(x) 0.230 F 36 2p(y) -0.225 F 44 2p(z) -0.207 O 4 2s -0.188 H 50 1s 0.209 F 49 2p(y) 0.192 H 51 1s -0.185 O 5 2p(z) -0.201 C 16 2p(x) -0.166 O 6 2p(x) 0.164 O 5 2s 0.195 C 25 2p(y) -0.165 F 40 2p(x) -0.162 F 32 2p(y) -0.191 MO # 70 a -0.780947 MO # 71 a -0.752422 MO # 72 a -0.746729 O 4 2p(x) 0.247 O 8 2p(x) 0.285 O 3 2p(x) -0.351 O 10 2p(x) -0.226 C 26 2p(x) 0.263 O 6 2p(x) 0.302 C 31 2p(x) -0.219 C 28 2p(x) -0.219 O 3 2s -0.257 O 9 2p(z) 0.188 H 58 1s -0.217 O 6 2s 0.239 O 4 2s -0.188 O 3 2p(x) 0.181 O 6 2p(y) -0.214 MO # 73 a -0.742763 MO # 74 a -0.739031 MO # 75 a -0.711561 O 5 2p(z) 0.314 O 4 2p(x) 0.368 C 23 2p(y) -0.323 O 5 2p(y) -0.295 O 2 2s 0.270 C 24 2p(y) 0.279 O 7 2s 0.281 O 2 2p(x) -0.257 F 49 2p(z) -0.230 O 7 2p(z) -0.278 O 2 2p(y) 0.255 C 23 2p(z) -0.223 O 5 2s -0.276 O 4 2s -0.250 F 48 2p(y) -0.218 MO # 76 a -0.710106 MO # 77 a -0.703277 MO # 78 a -0.699653 C 17 2p(x) -0.317 C 13 2p(x) 0.396 O 9 2p(x) -0.327 C 19 2p(y) -0.286 C 12 2p(x) -0.321 C 28 2p(y) 0.202 C 18 2p(y) 0.278 F 34 2p(z) 0.232 O 9 2p(y) -0.200 O 2 2p(x) -0.272 O 5 2p(x) -0.226 C 31 2p(y) 0.187 F 39 2p(z) 0.243 C 14 2p(x) -0.223 H 62 1s -0.183 MO # 79 a -0.678061 MO # 80 a -0.674537 MO # 81 a -0.669810 O 6 2p(x) 0.246 O 2 2p(z) -0.245 O 2 2p(z) 0.229 O 6 2p(y) 0.226 O 5 2p(y) -0.244 O 9 2p(x) 0.221 F 48 2p(x) 0.216 O 7 2p(y) -0.241 F 43 2p(x) 0.207 O 3 2p(x) 0.214 F 43 2p(x) -0.206 O 4 2p(y) -0.206 O 6 2p(z) -0.208 O 4 2p(y) 0.198 O 7 2p(y) -0.199 MO # 82 a -0.669169 MO # 83 a -0.665742 MO # 84 a -0.660876 O 6 2p(z) 0.282 O 2 2p(x) 0.228 F 41 2p(x) 0.308 H 52 1s -0.271 H 51 1s 0.228 O 2 2p(x) 0.224 C 23 2p(x) 0.230 H 50 1s 0.198 H 51 1s 0.210 O 3 2p(y) -0.227 O 4 2p(z) -0.194 O 7 2p(z) -0.197 F 45 2p(y) -0.195 O 5 2p(x) -0.193 O 2 2p(z) -0.187 MO # 85 a -0.658586 MO # 86 a -0.646631 MO # 87 a -0.641979 F 44 2p(x) -0.282 F 44 2p(x) -0.259 F 43 2p(x) -0.280 O 3 2p(y) 0.268 F 46 2p(z) 0.245 F 41 2p(x) 0.234 O 3 2p(z) -0.245 F 43 2p(x) -0.239 F 33 2p(y) -0.221 F 46 2p(z) 0.207 F 48 2p(x) -0.217 F 34 2p(y) 0.204 O 6 2p(z) -0.186 O 10 2p(z) 0.214 F 37 2p(x) 0.193 MO # 88 a -0.640151 MO # 89 a -0.638840 MO # 90 a -0.636792 F 46 2p(y) -0.525 F 43 2p(x) 0.268 F 43 2p(z) 0.493 F 44 2p(y) 0.478 F 37 2p(x) 0.218 F 41 2p(y) 0.475 F 45 2p(x) 0.427 F 36 2p(z) -0.198 F 42 2p(x) -0.474 F 45 2p(z) 0.337 F 41 2p(x) -0.198 F 43 2p(y) 0.270 F 44 2p(x) 0.183 F 35 2p(y) -0.180 F 42 2p(y) -0.232 MO # 91 a -0.631411 MO # 92 a -0.630264 MO # 93 a -0.628999 O 3 2p(z) 0.296 F 34 2p(x) -0.366 F 47 2p(z) 0.442 F 44 2p(x) -0.291 F 32 2p(x) 0.340 F 48 2p(y) -0.336 F 45 2p(y) -0.267 F 33 2p(z) 0.339 F 49 2p(z) -0.299 F 40 2p(z) 0.205 F 32 2p(z) 0.304 F 48 2p(x) 0.260 F 39 2p(y) -0.198 F 33 2p(x) -0.295 F 40 2p(z) -0.216 MO # 94 a -0.628345 MO # 95 a -0.627999 MO # 96 a -0.627814 F 38 2p(x) 0.468 F 34 2p(y) -0.303 F 40 2p(y) -0.327 F 40 2p(z) -0.382 F 49 2p(x) -0.281 F 49 2p(x) 0.260 F 40 2p(y) -0.351 F 47 2p(y) -0.274 F 38 2p(y) 0.257 F 39 2p(z) 0.306 F 37 2p(x) 0.266 F 47 2p(y) 0.254 F 39 2p(x) 0.287 F 35 2p(y) -0.264 F 48 2p(y) -0.246 MO # 97 a -0.625876 MO # 98 a -0.623994 MO # 99 a -0.615902 F 36 2p(x) 0.470 O 2 2p(z) -0.221 O 2 2p(z) 0.319 F 37 2p(z) -0.358 F 49 2p(x) 0.214 O 10 2p(z) -0.260 F 35 2p(y) 0.300 O 9 2p(y) 0.213 H 65 1s -0.224 F 32 2p(x) 0.270 F 39 2p(y) 0.183 F 46 2p(z) 0.216 F 35 2p(x) -0.259 F 47 2p(z) -0.180 C 31 2p(y) -0.190 MO # 100 a -0.609936 MO # 101 a -0.605100 MO # 102 a -0.604366 O 5 2p(y) -0.247 F 44 2p(x) 0.361 F 45 2p(z) -0.402 O 5 2p(z) -0.238 F 46 2p(z) 0.357 F 44 2p(y) 0.285 O 6 2p(z) 0.210 F 45 2p(z) -0.330 O 5 2p(y) 0.252 C 27 2p(z) -0.205 F 44 2p(y) 0.314 F 45 2p(x) -0.245 O 9 2p(y) 0.203 F 45 2p(x) -0.232 O 5 2p(z) 0.239 MO # 103 a -0.602480 MO # 104 a -0.601811 MO # 105 a -0.599483 F 43 2p(z) -0.450 F 41 2p(y) 0.433 F 45 2p(x) -0.493 F 41 2p(y) 0.389 F 43 2p(z) -0.430 F 46 2p(y) -0.472 F 42 2p(y) -0.222 F 46 2p(y) -0.236 F 46 2p(z) 0.432 F 46 2p(y) 0.222 F 42 2p(y) -0.205 F 45 2p(z) 0.298 F 45 2p(x) 0.193 F 46 2p(z) -0.188 F 46 2p(x) -0.224 MO # 106 a -0.598399 MO # 107 a -0.597357 MO # 108 a -0.597105 F 42 2p(z) 0.373 F 42 2p(y) 0.474 F 42 2p(z) 0.499 F 41 2p(y) 0.344 F 43 2p(x) -0.371 F 43 2p(x) 0.259 O 2 2p(y) 0.247 F 41 2p(y) 0.343 F 47 2p(y) -0.220 F 42 2p(x) 0.237 F 43 2p(y) 0.203 F 48 2p(y) -0.219 F 40 2p(y) -0.233 F 48 2p(y) -0.198 F 42 2p(y) -0.206 MO # 109 a -0.595154 MO # 110 a -0.594231 MO # 111 a -0.593971 F 44 2p(x) -0.376 F 33 2p(z) -0.488 F 38 2p(x) -0.555 F 46 2p(z) -0.346 F 34 2p(y) -0.457 F 40 2p(z) -0.395 F 48 2p(y) -0.323 F 33 2p(x) 0.452 F 39 2p(z) 0.380 F 47 2p(z) -0.298 F 34 2p(x) -0.379 F 39 2p(x) 0.264 F 42 2p(z) -0.240 F 32 2p(z) 0.296 F 38 2p(z) 0.189 MO # 112 a -0.593769 MO # 113 a -0.593701 MO # 114 a -0.592454 F 49 2p(x) -0.416 F 32 2p(x) -0.447 F 37 2p(z) -0.587 F 49 2p(z) 0.327 F 36 2p(x) 0.338 F 35 2p(y) -0.518 F 48 2p(y) -0.303 F 33 2p(x) -0.243 F 36 2p(z) 0.325 F 47 2p(y) 0.300 F 34 2p(x) -0.215 F 36 2p(y) 0.285 F 47 2p(z) -0.251 F 37 2p(x) 0.200 F 37 2p(y) 0.268 MO # 115 a -0.592261 MO # 116 a -0.590900 MO # 117 a -0.590251 F 41 2p(x) -0.470 F 48 2p(x) 0.371 F 33 2p(y) -0.497 F 39 2p(x) 0.267 F 48 2p(y) 0.330 F 32 2p(z) -0.456 F 42 2p(z) 0.252 F 49 2p(z) -0.315 F 32 2p(y) -0.398 F 40 2p(x) 0.229 O 6 2p(z) 0.241 F 34 2p(z) -0.330 F 40 2p(y) 0.218 F 47 2p(z) -0.212 F 38 2p(y) -0.194 MO # 118 a -0.589912 MO # 119 a -0.589159 MO # 120 a -0.588318 F 38 2p(y) -0.508 F 47 2p(z) 0.296 F 35 2p(y) 0.423 F 40 2p(z) 0.453 F 49 2p(z) 0.280 F 36 2p(x) -0.403 F 39 2p(z) 0.396 F 33 2p(y) -0.238 F 37 2p(y) 0.360 F 47 2p(z) 0.239 F 38 2p(y) 0.236 F 36 2p(y) 0.335 F 49 2p(z) 0.230 F 48 2p(x) -0.213 F 32 2p(x) -0.311 MO # 121 a -0.588123 MO # 122 a -0.586452 MO # 123 a -0.586106 F 36 2p(z) -0.462 F 40 2p(x) 0.442 F 47 2p(y) 0.506 F 35 2p(z) -0.375 F 39 2p(x) 0.414 F 49 2p(x) -0.500 F 37 2p(x) -0.367 F 41 2p(x) 0.317 F 48 2p(x) -0.257 F 32 2p(x) -0.299 F 39 2p(y) -0.310 F 44 2p(y) 0.171 F 36 2p(y) -0.233 F 40 2p(y) 0.288 F 45 2p(y) 0.164 MO # 124 a -0.582847 MO # 125 a -0.579609 MO # 126 a -0.578224 F 34 2p(z) 0.305 F 49 2p(z) -0.384 F 39 2p(y) 0.369 F 35 2p(z) 0.281 O 6 2p(y) -0.300 F 39 2p(z) 0.343 F 34 2p(y) -0.279 F 49 2p(x) -0.267 F 38 2p(y) 0.312 F 35 2p(y) -0.279 F 44 2p(y) -0.241 O 4 2p(x) 0.259 F 36 2p(z) 0.276 F 48 2p(z) -0.225 F 41 2p(x) 0.229 MO # 127 a -0.576095 MO # 128 a -0.572053 MO # 129 a -0.553386 C 26 2p(y) -0.278 F 35 2p(x) 0.392 C 26 2p(y) 0.320 O 7 2p(y) -0.211 F 37 2p(x) 0.313 H 53 1s -0.296 H 53 1s 0.211 O 7 2p(x) 0.282 H 65 1s 0.268 C 31 2p(y) 0.210 O 5 2p(x) 0.281 C 31 2p(y) 0.262 O 7 2p(z) -0.206 F 36 2p(x) 0.273 C 27 2p(z) -0.237 MO # 130 a -0.531712 MO # 131 a -0.516409 MO # 132 a -0.504455 C 29 2p(y) 0.296 O 8 2p(x) -0.382 O 8 2p(x) 0.546 O 10 2p(x) 0.284 O 9 2p(x) -0.323 O 10 2p(x) -0.328 O 9 2p(x) 0.281 H 59 1s -0.275 C 27 2p(x) -0.266 C 27 2p(z) -0.266 C 28 2p(z) 0.262 H 57 1s 0.253 H 60 1s 0.265 C 30 2p(z) -0.242 C 28 2p(x) 0.202 MO # 133 a -0.499012 MO # 134 a -0.490764 MO # 135 a -0.489368 O 10 2p(x) 0.398 O 7 2p(x) -0.290 O 7 2p(x) 0.393 O 9 2p(x) -0.255 O 5 2p(x) 0.281 O 5 2p(x) -0.373 H 62 1s 0.240 O 2 2p(y) 0.264 O 2 2p(y) 0.241 O 10 2p(y) -0.229 O 4 2p(y) -0.227 O 4 2p(y) -0.200 O 3 2p(y) 0.225 O 4 2p(x) -0.221 O 4 2p(x) -0.199 MO # 136 a -0.487992 MO # 137 a -0.423001 MO # 138 a -0.422516 O 3 2p(y) -0.331 O 3 2p(y) -0.454 O 4 2p(y) -0.381 O 6 2p(y) 0.302 O 6 2p(y) -0.450 O 2 2p(y) -0.354 O 10 2p(x) 0.248 O 6 2p(z) -0.331 O 2 2p(x) -0.334 O 3 2p(z) -0.233 O 3 2p(z) -0.284 O 4 2p(x) -0.305 O 6 2p(z) 0.224 C 23 2p(y) -0.191 O 4 2p(z) -0.275 MO # 139 a -0.413643 MO # 140 a -0.387135 MO # 141 a -0.385749 O 5 2p(x) 0.565 C 23 2p(z) 0.562 C 18 2p(z) 0.624 O 7 2p(x) 0.554 C 23 2p(y) -0.340 C 18 2p(y) -0.388 C 13 2p(x) 0.230 C 23 2p(x) -0.336 O 2 2p(z) -0.315 C 12 2p(x) -0.218 O 3 2p(z) -0.286 O 4 2p(z) -0.304 C 14 2p(x) -0.216 O 6 2p(z) -0.283 C 19 2p(z) 0.242 MO # 142 a -0.381723 MO # 143 a -0.069792 MO # 144 a -0.068265 C 13 2p(y) 0.527 C 22 2p(z) 0.476 C 19 2p(z) 0.528 C 13 2p(z) 0.512 C 24 2p(z) -0.455 C 17 2p(z) -0.505 O 5 2p(y) -0.264 C 22 2p(x) -0.294 C 17 2p(y) 0.344 O 7 2p(y) -0.261 C 24 2p(y) 0.288 C 19 2p(y) -0.323 O 7 2p(z) -0.257 C 24 2p(x) 0.288 O 2 2p(z) -0.282 MO # 145 a -0.063898 MO # 146 a 0.010845 MO # 147 a 0.012207 C 14 2p(y) -0.442 C 23 2p(z) 0.458 C 18 2p(z) -0.494 C 12 2p(y) 0.442 C 22 2p(z) -0.370 C 19 2p(z) 0.400 C 12 2p(z) 0.425 C 24 2p(z) -0.337 C 17 2p(z) 0.361 C 14 2p(z) -0.422 C 23 2p(y) -0.277 C 17 2p(y) -0.314 O 5 2p(y) 0.241 C 24 2p(x) 0.270 C 18 2p(y) 0.271 MO # 148 a 0.015858 MO # 149 a 0.016207 MO # 150 a 0.017632 C 21 2s -0.424 C 13 2p(z) -0.433 C 20 2s 0.407 C 22 2s 0.394 C 13 2p(y) -0.421 C 19 2s -0.380 C 25 2s -0.337 C 12 2p(y) 0.377 C 16 2s 0.337 C 24 2s 0.332 C 14 2p(y) 0.373 C 17 2s -0.330 C 23 2s -0.306 C 14 2p(z) 0.343 C 18 2s 0.300 MO # 151 a 0.020966 MO # 152 a 0.041165 MO # 153 a 0.042672 C 11 2s 0.411 C 25 2s 0.470 C 16 2s -0.466 C 15 2s 0.396 C 21 2s -0.402 C 20 2s 0.409 C 12 2s -0.393 C 24 2s -0.376 C 17 2s 0.368 C 14 2s -0.382 C 22 2s 0.289 C 19 2s -0.297 C 13 2s 0.326 C 22 2p(y) 0.233 C 19 2p(x) -0.224 MO # 154 a 0.046265 MO # 155 a 0.054603 MO # 156 a 0.062564 C 15 2s 0.445 C 29 2s 0.410 C 28 2s -0.406 C 11 2s -0.432 C 30 2s -0.400 C 27 2s 0.383 C 14 2s -0.343 C 28 2s 0.343 C 30 2s -0.328 C 12 2s 0.328 C 27 2s -0.333 C 29 2s 0.323 C 14 2p(x) 0.260 H 61 1s -0.243 H 58 1s 0.257 MO # 157 a 0.087421 MO # 158 a 0.089701 MO # 159 a 0.093383 C 26 2s -0.653 C 31 2s 0.648 C 29 2s 0.370 H 54 1s 0.417 H 65 1s -0.417 C 30 2s 0.366 H 53 1s 0.414 H 64 1s -0.411 H 60 1s -0.337 H 55 1s 0.414 H 66 1s -0.408 H 61 1s -0.326 O 8 2p(z) 0.124 O 10 2p(z) 0.106 H 62 1s -0.320 MO # 160 a 0.095747 MO # 161 a 0.098806 MO # 162 a 0.100073 C 27 2s -0.371 C 23 2s -0.548 C 18 2s -0.564 C 28 2s -0.349 H 52 1s 0.427 H 51 1s 0.439 H 56 1s 0.335 C 24 2p(y) 0.263 C 16 2s 0.260 H 57 1s 0.321 C 25 2s 0.255 C 20 2s 0.250 H 58 1s 0.312 C 21 2s 0.241 C 19 2p(y) -0.231 MO # 163 a 0.103804 MO # 164 a 0.169071 MO # 165 a 0.171753 C 13 2s 0.566 C 30 2p(x) -0.425 H 59 1s -0.413 H 50 1s -0.443 H 63 1s 0.404 H 58 1s 0.388 C 12 2p(x) 0.313 H 62 1s -0.372 C 28 2p(y) 0.346 C 14 2p(x) -0.292 C 29 2p(y) 0.357 C 28 2p(x) -0.328 C 15 2s -0.257 H 60 1s -0.333 H 56 1s 0.313 MO # 166 a 0.174276 MO # 167 a 0.176536 MO # 168 a 0.180344 C 29 2p(y) -0.419 C 27 2p(x) -0.349 C 21 2p(y) 0.342 H 61 1s -0.373 H 56 1s 0.323 C 23 2p(y) -0.330 H 60 1s 0.352 H 57 1s -0.318 C 22 2s 0.327 C 30 2p(x) -0.317 C 28 2p(x) 0.303 C 24 2s -0.301 C 29 2p(x) 0.315 H 58 1s -0.300 C 23 2p(z) -0.238 MO # 169 a 0.181784 MO # 170 a 0.182886 MO # 171 a 0.185860 C 19 2s -0.325 C 26 2p(y) 0.571 C 13 2p(x) -0.400 C 17 2s 0.308 H 53 1s 0.518 C 15 2p(x) 0.349 C 20 2p(x) -0.301 H 54 1s -0.356 C 12 2s 0.318 C 18 2p(y) 0.289 C 26 2p(x) 0.262 C 14 2s -0.314 C 16 2p(y) -0.258 C 27 2p(x) -0.225 C 11 2p(x) 0.296 MO # 172 a 0.188084 MO # 173 a 0.189896 MO # 174 a 0.191168 C 31 2p(x) -0.663 C 31 2p(y) 0.589 C 26 2p(x) 0.635 H 66 1s -0.573 H 64 1s 0.506 H 55 1s 0.521 H 65 1s 0.359 H 65 1s -0.440 H 54 1s -0.458 H 64 1s 0.207 C 31 2p(z) -0.261 C 26 2p(y) -0.242 C 31 2p(z) 0.178 C 30 2p(x) -0.193 C 27 2p(z) 0.113 MO # 175 a 0.215237 MO # 176 a 0.216641 MO # 177 a 0.220159 H 52 1s -0.466 H 51 1s -0.467 H 50 1s 0.464 C 23 2p(x) -0.435 C 18 2p(x) 0.412 C 13 2p(z) -0.342 C 21 2p(y) 0.300 C 20 2p(x) 0.282 C 15 2p(x) 0.333 C 25 2p(z) -0.255 C 16 2p(y) -0.266 C 13 2p(y) 0.331 C 24 2s 0.238 C 18 2p(y) -0.242 C 11 2p(x) -0.253 MO # 178 a 0.227048 MO # 179 a 0.235929 MO # 180 a 0.262257 C 30 2p(z) 0.484 C 28 2p(x) 0.376 C 21 2p(z) 0.718 C 29 2p(x) 0.334 C 27 2p(z) -0.352 F 45 2p(y) -0.325 C 27 2p(z) -0.299 C 30 2p(z) -0.323 C 21 2p(y) -0.313 C 28 2p(x) 0.279 C 27 2p(x) 0.299 F 44 2p(z) 0.311 C 29 2p(z) 0.279 C 29 2p(x) -0.277 F 45 2p(z) 0.192 MO # 181 a 0.264754 MO # 182 a 0.268613 MO # 183 a 0.271198 C 20 2p(y) -0.617 C 21 2p(x) -0.746 C 20 2p(z) 0.599 C 20 2p(z) 0.481 F 46 2p(x) -0.435 C 20 2p(y) 0.377 F 43 2p(y) -0.406 F 44 2p(z) -0.261 C 20 2p(x) -0.348 F 41 2p(z) 0.265 C 21 2p(z) -0.219 F 41 2p(z) 0.340 F 43 2s 0.184 F 46 2s -0.188 F 42 2p(x) -0.337 MO # 184 a 0.272859 MO # 185 a 0.273801 MO # 186 a 0.274206 C 25 2p(x) 0.635 C 16 2p(z) 0.533 C 11 2p(y) 0.687 C 25 2p(z) -0.470 C 16 2p(y) -0.451 C 11 2p(z) 0.276 F 48 2p(z) -0.390 F 38 2p(z) 0.403 F 33 2p(z) 0.275 F 47 2p(x) 0.237 C 16 2p(x) 0.366 C 11 2p(x) 0.273 F 48 2p(x) 0.186 F 40 2p(x) 0.232 F 33 2p(x) 0.244 MO # 187 a 0.275506 MO # 188 a 0.276734 MO # 189 a 0.277333 C 15 2p(y) 0.722 C 11 2p(z) -0.645 C 25 2p(y) -0.644 F 37 2p(y) 0.315 C 11 2p(x) 0.440 F 49 2p(y) -0.387 C 15 2p(z) 0.303 F 32 2p(y) 0.297 C 25 2p(z) 0.359 F 37 2p(z) 0.238 F 34 2p(x) 0.262 F 47 2p(x) 0.333 F 36 2p(y) 0.185 F 34 2p(z) -0.225 C 25 2p(x) 0.286 MO # 190 a 0.277388 MO # 191 a 0.278478 MO # 192 a 0.293231 C 16 2p(x) 0.685 C 15 2p(z) 0.721 C 23 2p(x) -0.443 C 16 2p(z) -0.380 F 35 2p(z) 0.312 C 22 2p(y) -0.324 F 39 2p(y) 0.293 F 36 2p(y) -0.310 C 21 2p(y) -0.319 F 40 2p(x) 0.268 C 15 2p(y) -0.300 H 52 1s -0.303 F 39 2p(x) 0.248 F 35 2p(x) 0.247 C 24 2p(y) 0.282 MO # 193 a 0.294792 MO # 194 a 0.298840 MO # 195 a 0.350316 C 18 2p(x) 0.401 C 14 2p(x) -0.360 C 29 2p(z) 0.361 C 20 2p(x) -0.351 C 13 2p(z) -0.354 O 9 2s -0.360 C 16 2p(y) 0.327 C 12 2p(x) 0.352 C 28 2p(z) -0.332 H 51 1s -0.302 C 15 2p(x) -0.351 O 9 2p(y) -0.322 C 18 2p(y) -0.261 C 13 2p(y) 0.333 C 28 2p(y) -0.313 MO # 196 a 0.361682 MO # 197 a 0.365029 MO # 198 a 0.367026 C 30 2p(y) -0.365 C 27 2p(y) -0.450 C 23 2p(y) 0.409 C 31 2p(z) 0.355 C 26 2p(z) -0.318 C 22 2p(y) 0.378 C 27 2p(y) 0.333 O 8 2s -0.284 C 24 2p(y) 0.355 O 10 2p(z) 0.318 C 30 2p(y) -0.271 C 21 2p(y) 0.317 C 26 2p(z) 0.305 O 8 2p(y) -0.262 C 23 2p(z) 0.277 MO # 199 a 0.368376 MO # 200 a 0.372650 MO # 201 a 0.434242 C 18 2p(y) -0.334 C 13 2p(x) -0.481 C 26 2p(z) 0.416 C 17 2p(y) -0.318 C 14 2p(x) -0.439 C 27 2p(y) -0.404 C 16 2p(y) -0.300 C 12 2p(x) -0.420 O 8 2p(y) -0.371 C 20 2p(x) -0.297 C 15 2p(x) -0.364 O 8 2p(z) 0.311 C 18 2p(x) -0.292 C 11 2p(x) -0.295 O 9 2p(z) -0.311 MO # 202 a 0.439120 MO # 203 a 0.443023 MO # 204 a 0.556232 O 10 2p(y) 0.362 O 9 2p(z) 0.382 C 22 2p(x) 0.468 C 30 2p(y) 0.320 C 29 2p(z) 0.361 C 24 2p(x) -0.378 C 26 2p(z) -0.309 C 28 2p(z) 0.331 O 3 2p(x) 0.348 C 31 2p(z) 0.309 C 31 2p(z) 0.327 O 6 2p(x) -0.287 O 9 2p(z) -0.274 O 10 2p(y) 0.311 O 3 2s -0.234 MO # 205 a 0.558114 MO # 206 a 0.560402 MO # 207 a 0.569763 C 19 2p(x) 0.386 C 14 2p(z) 0.340 C 24 2p(x) -0.365 C 17 2p(x) -0.372 C 12 2p(z) -0.333 C 22 2p(x) -0.308 O 2 2p(x) 0.317 C 14 2p(y) -0.319 O 6 2p(x) -0.286 C 19 2p(y) -0.301 C 12 2p(y) 0.312 O 3 2p(x) -0.244 O 4 2p(x) -0.249 O 7 2p(z) -0.256 C 17 2p(x) 0.219 MO # 208 a 0.572663 MO # 209 a 0.577880 C 17 2p(x) 0.356 C 14 2p(z) -0.332 O 4 2p(x) 0.282 C 12 2p(z) -0.317 C 24 2p(x) 0.282 C 14 2p(y) 0.309 C 19 2p(x) 0.281 C 12 2p(y) 0.300 O 6 2p(x) 0.222 O 5 2p(z) -0.263 ________________________________________________________________________________ | |- 0.04 (152 a) -- s |- (148 a) (149 a) (150 a) (151 a) -- -- -- -- s p(Sig) s s |- 0.01 (146 a) (147 a) -- -- p(Sig) p(Sig) | | | | | |- -0.07 (143 a) (144 a) (145 a) -- -- -- p(Sig) p(z) p(Sig) | | | | | | | | | | | | | | | | | | | | | | | | |- -0.39 (140 a) (141 a) (142 a) ++ ++ ++ C 23 C 18 C 13 | |- -0.41 (139 a) ++ p(x) |- -0.42 (137 a) (138 a) ++ ++ p(y) p(Sig) | | | | |- -0.49 (134 a) (135 a) (136 a) ++ ++ ++ p(Sig) p(Sig) p(Sig) |- -0.50 (132 a) (133 a) ++ ++ p(x) p(Sig) |- -0.52 (131 a) ++ p(Sig) |- -0.53 (130 a) ++ p(Sig) | |- -0.55 (129 a) ++ p(Sig) |- -0.57 (128 a) ++ p(x) |- (124 a) (125 a) (126 a) (127 a) ++ ++ ++ ++ ++ (BAND OF 6 ORBITALS) ________________________________________________________________________________ BOND ORDER MATRIX 1 2 3 4 5 6 1 1.77141 2 -0.30783 1.57504 3 0.19741 0.25353 1.73241 4 0.11050 0.14937 0.03447 1.72018 5 -0.00023 -0.00001 -0.00017 0.00002 1.77167 6 -0.00012 -0.00007 0.00002 -0.00001 0.33463 1.44029 7 -0.00011 0.00000 -0.00007 -0.00004 -0.12987 0.12656 8 0.00002 -0.00002 -0.00004 -0.00009 0.13004 -0.08485 9 -0.00638 0.00250 0.00977 0.00659 -0.00007 -0.00003 10 -0.01034 0.00432 0.02303 0.00870 -0.00002 0.00001 11 -0.00502 -0.01109 0.04461 -0.06122 -0.00008 -0.00005 12 -0.00368 -0.01053 -0.05427 0.09700 0.00007 0.00008 13 -0.00011 -0.00001 0.00010 -0.00004 -0.00221 0.00232 14 -0.00027 -0.00001 0.00025 -0.00003 0.00093 -0.00122 15 0.00011 0.00000 -0.00045 0.00042 -0.00007 0.00106 16 -0.00005 -0.00002 -0.00031 0.00041 -0.00022 -0.00124 17 -0.00011 0.00009 -0.00004 0.00030 -0.00647 0.00553 18 -0.00009 0.00000 -0.00007 0.00014 0.00294 0.03091 19 -0.00008 -0.00002 0.00001 -0.00009 -0.01097 0.04570 20 0.00009 -0.00007 0.00000 -0.00005 -0.00444 -0.03787 21 -0.00382 -0.00018 0.00376 -0.00103 -0.00014 0.00000 22 -0.00155 -0.00422 0.00030 0.00370 0.00017 -0.00016 23 0.00134 -0.00355 -0.00292 0.00455 -0.00040 0.00001 24 -0.00070 0.00477 0.00183 -0.00425 -0.00030 -0.00007 25 -0.00144 -0.00006 -0.00073 -0.00033 -0.00784 -0.00185 26 -0.00099 -0.00081 -0.00015 0.00049 0.00346 -0.00525 27 -0.00053 0.00078 -0.00102 -0.00082 -0.00460 -0.00358 28 0.00005 0.00087 -0.00014 -0.00107 -0.00064 -0.00663 29 -0.00991 -0.00272 -0.00606 0.00185 -0.00726 -0.00197 30 -0.00818 -0.00446 0.00005 0.00033 0.00285 -0.01422 31 0.00147 0.01109 -0.01799 0.00228 -0.00375 -0.00609 32 -0.00090 -0.00122 0.00291 -0.00347 0.00056 0.00008 33 -0.00391 0.00077 -0.00172 0.00568 -0.00183 -0.00165 34 -0.00312 -0.00259 0.00051 0.00175 0.00061 -0.00140 35 0.00004 0.00197 -0.00318 0.00038 -0.00112 -0.00039 36 0.00031 -0.00493 0.00263 -0.00489 0.00027 0.00225 37 0.00020 0.00016 -0.00013 -0.00005 0.00005 -0.00005 38 0.00005 -0.00032 -0.00025 0.00042 -0.00004 0.00004 39 -0.00001 0.00013 0.00004 0.00001 0.00003 -0.00003 40 0.00000 -0.00014 -0.00006 0.00007 -0.00003 0.00003 41 0.00257 -0.00285 -0.00343 0.00329 -0.00008 0.00009 42 0.00102 -0.00081 -0.00109 0.00086 0.00001 0.00002 43 0.00289 -0.00229 -0.00430 0.00381 0.00037 -0.00006 44 -0.00266 0.00224 0.00228 -0.00192 0.00022 -0.00005 45 -0.00032 0.00027 0.00052 -0.00034 -0.00012 0.00018 46 -0.00010 0.00018 0.00019 -0.00007 0.00008 -0.00008 47 -0.00001 -0.00013 0.00044 -0.00037 0.00038 0.00013 48 -0.00015 0.00020 0.00072 -0.00083 0.00036 0.00002 49 -0.00014 0.00010 0.00018 -0.00014 0.00141 -0.00090 50 0.00014 -0.00025 -0.00023 0.00025 0.00052 -0.00039 51 -0.00001 0.00001 0.00046 -0.00058 0.00051 -0.00071 52 -0.00012 0.00003 0.00049 -0.00055 -0.00246 0.00125 53 0.00012 -0.00010 -0.00020 0.00017 0.00003 -0.00006 54 0.00013 -0.00005 -0.00017 0.00011 -0.00004 -0.00003 55 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00002 56 -0.00003 0.00001 0.00004 -0.00003 0.00000 -0.00006 57 -0.00042 -0.00337 -0.01072 -0.00712 0.00000 0.00001 58 -0.00131 -0.00028 -0.00154 -0.00018 0.00000 0.00000 59 0.00158 -0.00719 -0.01360 -0.00896 0.00000 0.00000 60 0.00100 -0.00505 -0.01019 -0.00542 0.00000 0.00001 61 -0.00397 -0.02474 0.00397 -0.00243 0.00002 0.00001 62 -0.00636 -0.00854 -0.00455 0.00567 -0.00004 -0.00002 63 0.00569 -0.01615 -0.08071 0.07784 0.00006 0.00006 64 0.00397 -0.00609 0.06827 -0.14697 -0.00003 -0.00006 65 0.00390 0.04476 0.04370 0.03191 -0.00002 -0.00002 66 0.00071 -0.00801 0.01458 0.01883 0.00000 0.00000 67 0.00343 0.00907 -0.08087 0.11129 0.00003 0.00003 68 0.00154 0.01385 0.11356 -0.19340 -0.00007 -0.00006 69 0.27343 0.38398 -0.21540 -0.11319 0.00010 0.00008 70 -0.34167 -0.40903 0.36083 0.18757 -0.00013 -0.00010 71 0.22432 0.35100 0.01708 -0.35900 -0.00001 -0.00007 72 0.12385 0.17954 -0.35845 0.40879 0.00019 0.00021 73 0.00126 -0.06845 -0.06525 -0.04249 0.00000 0.00000 74 -0.00408 -0.01298 0.01473 0.01094 0.00000 0.00001 75 0.00946 0.05182 0.03298 0.02456 -0.00001 0.00001 76 0.00549 0.02966 0.02190 0.01077 0.00000 0.00001 77 0.00001 0.00000 0.00000 0.00000 0.00094 -0.00315 78 0.00001 0.00000 0.00001 0.00000 0.00878 -0.01714 79 0.00000 0.00000 0.00001 0.00000 0.00254 0.00847 80 0.00000 0.00000 0.00000 0.00000 0.00576 -0.00434 81 0.00009 -0.00001 0.00010 0.00000 0.27353 -0.39580 82 0.00008 -0.00005 0.00001 -0.00002 0.37480 -0.41638 83 -0.00012 0.00000 -0.00016 0.00001 -0.14090 0.34156 84 0.00016 0.00003 0.00023 0.00000 0.14759 -0.43522 85 -0.00001 0.00001 -0.00002 0.00002 0.00397 0.00222 86 0.00003 0.00000 0.00003 0.00000 0.00199 -0.07892 87 0.00003 0.00000 0.00004 -0.00004 0.00258 -0.04959 88 -0.00006 0.00000 -0.00007 0.00001 0.00188 0.08660 89 0.00003 -0.00005 0.00001 -0.00014 -0.00393 0.01866 90 0.00006 -0.00005 0.00008 -0.00015 0.00843 -0.05198 91 -0.00002 0.00005 0.00004 0.00013 -0.00157 -0.04390 92 0.00002 -0.00007 -0.00007 -0.00014 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1 F(N-1)= 0.93422 ***WARNING: DENSITY ON ATOM 51NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.93323 ***WARNING: DENSITY ON ATOM 52NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.93324 ***WARNING: DENSITY ON ATOM 53NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.97476 ***WARNING: DENSITY ON ATOM 54NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.94085 ***WARNING: DENSITY ON ATOM 55NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.47259 ***WARNING: DENSITY ON ATOM 56NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.93011 ***WARNING: DENSITY ON ATOM 57NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.93771 ***WARNING: DENSITY ON ATOM 58NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.93952 ***WARNING: DENSITY ON ATOM 59NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.93670 ***WARNING: DENSITY ON ATOM 60NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.93338 ***WARNING: DENSITY ON ATOM 61NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.93888 ***WARNING: DENSITY ON ATOM 62NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.94370 ***WARNING: DENSITY ON ATOM 63NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.93528 ***WARNING: DENSITY ON ATOM 64NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.95360 ***WARNING: DENSITY ON ATOM 65NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.56978 ***WARNING: DENSITY ON ATOM 66NOT CONVERGED FOR OPERATOR = 1 F(N-1)= 0.95157 SENSE LIGHT 2 IS ON (ENERGY) CYCLE 19 E(SCF) = -544.64126766 au DIFF. = -8.18545E-12 CORE ORBITALS - FROZEN FOR THE CALCULATION AO. ATM SYM. TYPE N TYPE 3 EXPONENTS 3 COEFFICIENTS 1 2 S 0 1 2 7.700 7.700 0.000 1.000 1.000 0.000 2 3 S 0 1 2 7.700 7.700 0.000 1.000 1.000 0.000 3 4 S 0 1 2 7.700 7.700 0.000 1.000 1.000 0.000 4 5 S 0 1 2 7.700 7.700 0.000 1.000 1.000 0.000 5 6 S 0 1 2 7.700 7.700 0.000 1.000 1.000 0.000 6 7 S 0 1 2 7.700 7.700 0.000 1.000 1.000 0.000 7 8 S 0 1 2 7.700 7.700 0.000 1.000 1.000 0.000 8 9 S 0 1 2 7.700 7.700 0.000 1.000 1.000 0.000 9 10 S 0 1 2 7.700 7.700 0.000 1.000 1.000 0.000 10 11 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 11 12 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 12 13 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 13 14 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 14 15 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 15 16 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 16 17 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 17 18 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 18 19 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 19 20 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 20 21 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 21 22 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 22 23 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 23 24 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 24 25 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 25 26 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 26 27 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 27 28 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 28 29 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 29 30 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 30 31 S 0 1 2 5.700 5.700 0.000 1.000 1.000 0.000 31 32 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 32 33 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 33 34 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 34 35 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 35 36 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 36 37 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 37 38 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 38 39 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 39 40 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 40 41 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 41 42 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 42 43 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 43 44 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 44 45 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 45 46 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 46 47 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 47 48 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 48 49 S 0 1 2 8.700 8.700 0.000 1.000 1.000 0.000 NO. 1 2 3 4 5 6 SYMMETRY a a a a a a VALUE(A.U.) -25.21002 -25.21002 -25.21002 -25.21002 -25.21002 -25.21002 NO. 7 8 9 10 11 12 SYMMETRY a a a a a a VALUE(A.U.) -25.21002 -25.21002 -25.21002 -25.21002 -25.21002 -25.21002 NO. 13 14 15 16 17 18 SYMMETRY a a a a a a VALUE(A.U.) -25.21002 -25.21002 -25.21002 -25.21002 -25.21002 -25.21002 NO. 19 20 21 22 23 24 SYMMETRY a a a a a a VALUE(A.U.) -19.55063 -19.55063 -19.55063 -19.55063 -19.55063 -19.55063 NO. 25 26 27 28 29 30 SYMMETRY a a a a a a VALUE(A.U.) -19.55063 -19.55063 -19.55063 -10.43763 -10.43763 -10.43762 NO. 31 32 33 34 35 36 SYMMETRY a a a a a a VALUE(A.U.) -10.43699 -10.43699 -10.43694 -10.43694 -10.43694 -10.43680 NO. 37 38 39 40 41 42 SYMMETRY a a a a a a VALUE(A.U.) -10.43680 -10.43680 -10.43680 -10.43680 -10.43666 -10.43666 NO. 43 44 45 46 47 48 SYMMETRY a a a a a a VALUE(A.U.) -10.43666 -10.43661 -10.43661 -10.43598 -10.43597 -10.43597 RHF/ROHF - MOs follow: MO # 1 a -25.210022 MO # 2 a -25.210022 MO # 3 a -25.210022 F 49 1s -0.592 F 35 1s -0.586 F 39 1s -0.589 F 47 1s -0.581 F 36 1s -0.578 F 40 1s -0.581 F 48 1s -0.558 F 37 1s -0.565 F 38 1s -0.559 F 35 1s 0.002 F 39 1s -0.026 F 35 1s 0.027 F 36 1s 0.002 F 40 1s -0.026 F 36 1s 0.026 MO # 4 a -25.210022 MO # 5 a -25.210022 MO # 6 a -25.210022 F 34 1s -0.586 F 42 1s -0.591 F 46 1s -0.595 F 32 1s -0.579 F 41 1s -0.587 F 44 1s -0.573 F 33 1s -0.565 F 43 1s -0.553 F 45 1s -0.564 F 39 1s 0.023 F 39 1s 0.005 F 39 1s -0.002 F 40 1s 0.022 F 40 1s 0.005 F 40 1s -0.002 MO # 7 a -25.210022 MO # 8 a -25.210022 MO # 9 a -25.210022 F 37 1s 0.504 F 48 1s 0.745 F 33 1s 0.587 F 38 1s -0.413 F 49 1s -0.403 F 34 1s -0.464 F 33 1s 0.404 F 47 1s -0.305 F 37 1s -0.408 F 34 1s -0.393 F 45 1s 0.287 F 39 1s -0.320 F 35 1s -0.364 F 43 1s -0.214 F 40 1s 0.271 MO # 10 a -25.210022 MO # 11 a -25.210022 MO # 12 a -25.210022 F 38 1s 0.574 F 47 1s -0.644 F 39 1s -0.571 F 35 1s -0.544 F 49 1s 0.583 F 36 1s -0.511 F 36 1s 0.394 F 46 1s 0.357 F 37 1s 0.475 F 40 1s -0.314 F 44 1s -0.224 F 40 1s 0.346 F 39 1s -0.235 F 43 1s -0.171 F 38 1s 0.242 MO # 13 a -25.210022 MO # 14 a -25.210022 MO # 15 a -25.210022 F 42 1s 0.655 F 46 1s -0.613 F 40 1s -0.523 F 41 1s -0.629 F 44 1s 0.485 F 36 1s -0.439 F 45 1s 0.269 F 41 1s 0.357 F 35 1s 0.389 F 46 1s -0.243 F 43 1s -0.331 F 34 1s -0.366 F 49 1s 0.148 F 49 1s 0.282 F 38 1s 0.319 MO # 16 a -25.210022 MO # 17 a -25.210022 MO # 18 a -25.210022 F 43 1s -0.684 F 45 1s 0.615 F 32 1s 0.743 F 42 1s 0.429 F 44 1s -0.601 F 33 1s -0.396 F 45 1s -0.320 F 48 1s -0.300 F 34 1s -0.352 F 47 1s 0.290 F 41 1s 0.276 F 40 1s 0.300 F 46 1s 0.260 F 43 1s -0.200 F 39 1s -0.153 MO # 19 a -19.550630 MO # 20 a -19.550630 MO # 21 a -19.550630 O 6 1s -1.000 O 5 1s -1.000 O 4 1s 1.000 O 3 1s -0.005 O 7 1s -0.025 O 2 1s 0.019 C 24 1s 0.000 C 14 1s 0.000 O 7 1s 0.000 O 4 1s 0.000 O 4 1s 0.000 C 17 1s 0.000 O 2 1s 0.000 O 2 1s 0.000 O 6 1s 0.000 MO # 22 a -19.550630 MO # 23 a -19.550630 MO # 24 a -19.550630 O 7 1s 1.000 O 2 1s -1.000 O 3 1s 1.000 O 5 1s -0.025 O 4 1s 0.019 O 6 1s -0.005 O 4 1s 0.000 C 19 1s 0.000 C 22 1s 0.000 C 12 1s 0.000 O 7 1s 0.000 O 4 1s 0.000 O 2 1s 0.000 O 5 1s 0.000 O 5 1s 0.000 MO # 25 a -19.550630 MO # 26 a -19.550630 MO # 27 a -19.550630 O 9 1s -0.997 O 10 1s 0.998 O 8 1s -0.998 O 10 1s -0.058 O 9 1s -0.056 O 9 1s 0.060 O 8 1s -0.058 O 8 1s -0.033 O 10 1s -0.030 O 2 1s 0.000 C 30 1s 0.000 C 26 1s 0.000 C 28 1s 0.000 C 31 1s 0.000 C 27 1s 0.000 MO # 28 a -10.437634 MO # 29 a -10.437633 MO # 30 a -10.437625 C 23 1s -0.697 C 18 1s 0.697 C 13 1s -0.697 C 22 1s -0.514 C 19 1s 0.506 C 12 1s -0.503 C 24 1s -0.486 C 17 1s 0.494 C 14 1s -0.497 C 21 1s -0.086 C 20 1s 0.084 C 11 1s -0.085 C 25 1s -0.081 C 16 1s 0.082 C 15 1s -0.084 MO # 31 a -10.436994 MO # 32 a -10.436992 MO # 33 a -10.436942 C 28 1s 0.707 C 30 1s 0.707 C 15 1s 0.503 C 27 1s 0.707 C 29 1s 0.707 C 14 1s 0.503 C 29 1s 0.009 C 27 1s -0.009 C 12 1s -0.497 C 30 1s 0.009 C 28 1s -0.009 C 11 1s -0.497 C 26 1s 0.000 C 31 1s 0.000 C 13 1s 0.000 MO # 34 a -10.436941 MO # 35 a -10.436941 MO # 36 a -10.436802 C 24 1s 0.514 C 16 1s 0.507 C 31 1s 1.000 C 25 1s 0.513 C 17 1s 0.506 C 29 1s 0.000 C 21 1s -0.487 C 19 1s -0.493 C 26 1s 0.000 C 22 1s -0.485 C 20 1s -0.493 O 10 1s 0.000 C 23 1s 0.001 C 18 1s 0.000 C 27 1s 0.000 MO # 37 a -10.436802 MO # 38 a -10.436802 MO # 39 a -10.436802 C 26 1s 1.000 C 20 1s -0.707 C 11 1s 0.701 C 28 1s 0.000 C 16 1s -0.687 C 15 1s 0.693 C 31 1s 0.000 C 18 1s 0.167 C 13 1s -0.170 O 8 1s 0.000 C 11 1s 0.000 C 20 1s 0.000 C 20 1s 0.000 C 15 1s 0.000 C 16 1s 0.000 MO # 40 a -10.436802 MO # 41 a -10.436664 MO # 42 a -10.436663 C 21 1s 0.715 C 16 1s -0.507 C 24 1s -0.514 C 25 1s 0.679 C 17 1s 0.506 C 25 1s 0.513 C 23 1s -0.167 C 19 1s -0.494 C 21 1s -0.487 C 20 1s 0.000 C 20 1s 0.493 C 22 1s 0.486 C 16 1s 0.000 C 18 1s 0.000 C 23 1s 0.001 MO # 43 a -10.436663 MO # 44 a -10.436612 MO # 45 a -10.436610 C 15 1s -0.503 C 30 1s -0.707 C 28 1s 0.707 C 14 1s 0.503 C 29 1s 0.707 C 27 1s -0.707 C 12 1s -0.497 C 27 1s -0.009 C 29 1s -0.009 C 11 1s 0.497 C 28 1s 0.009 C 30 1s 0.009 C 13 1s 0.000 C 31 1s 0.000 C 26 1s 0.000 MO # 46 a -10.435980 MO # 47 a -10.435972 MO # 48 a -10.435971 C 13 1s 0.697 C 18 1s -0.697 C 23 1s -0.697 C 12 1s -0.503 C 19 1s 0.506 C 22 1s 0.514 C 14 1s -0.497 C 17 1s 0.494 C 24 1s 0.486 C 11 1s 0.085 C 20 1s -0.084 C 21 1s -0.086 C 15 1s 0.084 C 16 1s -0.082 C 25 1s -0.081 ATOMIC BOND INDEX 1 2 3 4 5 6 1 0.00000 2 0.00000 0.00000 3 0.00000 0.00000 0.00000 4 0.00000 0.01928 0.00000 0.00000 5 0.00000 0.00000 0.00005 0.00001 0.00000 6 0.00000 0.00000 0.01934 0.00002 0.00019 0.00000 7 0.00000 0.00015 0.00000 0.00012 0.01950 0.00000 8 0.00000 0.00001 0.00037 0.00000 0.00008 0.00000 9 0.00000 0.00071 0.00035 0.00002 0.00000 0.00001 10 0.00000 0.00014 0.00004 0.00030 0.00000 0.00039 11 0.00000 0.00000 0.00000 0.00000 0.00074 0.00000 12 0.00000 0.00011 0.00000 0.00013 0.04136 0.00001 13 0.00000 0.00000 0.00000 0.00001 0.07202 0.00000 14 0.00000 0.00000 0.00005 0.00001 1.39121 0.00015 15 0.00000 0.00000 0.00000 0.00000 0.01660 0.00000 16 0.00000 0.00066 0.00000 0.01668 0.00000 0.00000 17 0.00000 0.04000 0.00000 1.39492 0.00000 0.00001 18 0.00000 0.07509 0.00000 0.06990 0.00000 0.00000 19 0.00000 1.37669 0.00000 0.04188 0.00000 0.00000 20 0.00000 0.01724 0.00000 0.00070 0.00000 0.00000 21 0.00000 0.00000 0.01704 0.00000 0.00000 0.00072 22 0.00000 0.00000 1.37071 0.00000 0.00003 0.04264 23 0.00000 0.00000 0.07633 0.00000 0.00001 0.06864 24 0.00000 0.00000 0.03927 0.00001 0.00009 1.40178 25 0.00000 0.00000 0.00066 0.00000 0.00000 0.01664 26 0.00000 0.00000 0.00014 0.00000 0.00032 0.00000 27 0.00000 0.00000 0.00140 0.00000 0.00003 0.00001 28 0.00000 0.00028 0.00014 0.00000 0.00000 0.00000 29 0.00000 0.00132 0.00012 0.00001 0.00000 0.00001 30 0.00000 0.00010 0.00005 0.00016 0.00000 0.00018 31 0.00000 0.00008 0.00004 0.00227 0.00000 0.00278 32 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 33 0.00000 0.00000 0.00000 0.00000 0.00050 0.00000 34 0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 35 0.00000 0.00000 0.00000 0.00000 0.00178 0.00000 36 0.00000 0.00000 0.00000 0.00000 0.00643 0.00000 37 0.00000 0.00000 0.00000 0.00000 0.00378 0.00000 38 0.00000 0.00048 0.00000 0.00354 0.00000 0.00000 39 0.00000 0.00032 0.00000 0.00212 0.00000 0.00000 40 0.00000 0.00003 0.00000 0.00659 0.00000 0.00000 41 0.00000 0.00260 0.00000 0.00042 0.00000 0.00000 42 0.00000 0.00682 0.00000 0.00002 0.00000 0.00000 43 0.00000 0.00268 0.00000 0.00040 0.00000 0.00000 44 0.00000 0.00000 0.00129 0.00000 0.00000 0.00018 45 0.00000 0.00000 0.00406 0.00000 0.00000 0.00058 46 0.00000 0.00000 0.00651 0.00000 0.00000 0.00011 47 0.00000 0.00000 0.00002 0.00000 0.00000 0.00652 48 0.00000 0.00000 0.00046 0.00000 0.00000 0.00343 49 0.00000 0.00000 0.00034 0.00000 0.00000 0.00233 50 0.00000 0.00000 0.00000 0.00000 0.00578 0.00000 51 0.00000 0.00566 0.00000 0.00579 0.00000 0.00000 52 0.00000 0.00000 0.00562 0.00000 0.00000 0.00582 53 0.00000 0.00000 0.00000 0.00000 0.00018 0.00000 54 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 55 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 56 0.00000 0.00000 0.00058 0.00000 0.00000 0.00000 57 0.00000 0.00000 0.00083 0.00000 0.00000 0.00000 58 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 59 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 60 0.00000 0.00048 0.00000 0.00001 0.00000 0.00000 61 0.00000 0.00071 0.00000 0.00000 0.00000 0.00000 62 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 63 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 64 0.00000 0.00000 0.00000 0.00160 0.00000 0.00010 65 0.00000 0.00001 0.00002 0.00043 0.00000 0.00054 66 0.00000 0.00000 0.00001 0.00008 0.00000 0.00256 7 8 9 10 11 12 7 0.00000 8 0.00019 0.00000 9 0.00000 0.00242 0.00000 10 0.00000 0.00001 0.00238 0.00000 11 0.01675 0.00000 0.00000 0.00000 0.00000 12 1.38414 0.00006 0.00000 0.00000 0.97916 0.00000 13 0.07364 0.00004 0.00000 0.00000 0.00512 1.37557 14 0.04086 0.00003 0.00000 0.00000 0.00561 0.05641 15 0.00074 0.00000 0.00000 0.00000 0.00193 0.00557 16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 17 0.00007 0.00000 0.00004 0.00011 0.00000 0.00002 18 0.00001 0.00000 0.00005 0.00002 0.00000 0.00001 19 0.00008 0.00001 0.00068 0.00006 0.00000 0.00002 20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 21 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 22 0.00000 0.00023 0.00031 0.00002 0.00000 0.00000 23 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 24 0.00000 0.00001 0.00002 0.00020 0.00000 0.00000 25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 26 0.00158 0.95885 0.00065 0.00000 0.00001 0.00085 27 0.00007 0.95458 0.00300 0.00002 0.00000 0.00002 28 0.00001 0.00347 0.95569 0.00068 0.00000 0.00001 29 0.00000 0.00076 0.95481 0.00290 0.00000 0.00000 30 0.00000 0.00002 0.00332 0.95871 0.00000 0.00000 31 0.00000 0.00000 0.00069 0.95582 0.00000 0.00000 32 0.00652 0.00000 0.00000 0.00000 0.93110 0.00503 33 0.00334 0.00000 0.00000 0.00000 0.93135 0.00840 34 0.00210 0.00000 0.00000 0.00000 0.93444 0.00650 35 0.00025 0.00000 0.00000 0.00000 0.00014 0.00106 36 0.00006 0.00000 0.00000 0.00000 0.00001 0.00044 37 0.00053 0.00000 0.00000 0.00000 0.00008 0.00118 38 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 43 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 44 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 48 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 50 0.00577 0.00000 0.00000 0.00000 0.00025 0.00445 51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 53 0.00079 0.00148 0.00002 0.00000 0.00003 0.00173 54 0.00004 0.00328 0.00000 0.00000 0.00000 0.00004 55 0.00039 0.00333 0.00000 0.00000 0.00000 0.00009 56 0.00000 0.00301 0.00255 0.00000 0.00000 0.00000 57 0.00000 0.00236 0.00012 0.00000 0.00000 0.00000 58 0.00000 0.00016 0.00307 0.00000 0.00000 0.00000 59 0.00000 0.00337 0.00321 0.00000 0.00000 0.00000 60 0.00000 0.00000 0.00308 0.00259 0.00000 0.00000 61 0.00000 0.00000 0.00273 0.00014 0.00000 0.00000 62 0.00000 0.00000 0.00015 0.00321 0.00000 0.00000 63 0.00000 0.00000 0.00299 0.00328 0.00000 0.00000 64 0.00000 0.00000 0.00001 0.00221 0.00000 0.00000 65 0.00000 0.00000 0.00000 0.00260 0.00000 0.00000 66 0.00000 0.00000 0.00001 0.00235 0.00000 0.00000 13 14 15 16 17 18 13 0.00000 14 1.36841 0.00000 15 0.00513 0.97939 0.00000 16 0.00000 0.00000 0.00000 0.00000 17 0.00001 0.00000 0.00000 0.97959 0.00000 18 0.00000 0.00000 0.00000 0.00509 1.36043 0.00000 19 0.00000 0.00000 0.00000 0.00563 0.05779 1.38806 20 0.00000 0.00000 0.00000 0.00196 0.00579 0.00514 21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 22 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 23 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 24 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 26 0.00146 0.00061 0.00000 0.00000 0.00000 0.00000 27 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 29 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 30 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 31 0.00000 0.00000 0.00000 0.00006 0.00042 0.00005 32 0.00100 0.00042 0.00000 0.00000 0.00000 0.00000 33 0.00405 0.00116 0.00009 0.00000 0.00000 0.00000 34 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0.00000 60 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 61 0.00162 0.00000 0.00000 0.00000 0.00000 0.00000 62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 66 0.00000 0.00000 0.00000 0.00000 0.00001 0.00120 49 50 51 52 53 54 49 0.00000 50 0.00000 0.00000 51 0.00000 0.00000 0.00000 52 0.00005 0.00000 0.00000 0.00000 53 0.00000 0.00001 0.00000 0.00000 0.00000 54 0.00000 0.00000 0.00000 0.00000 0.00104 0.00000 55 0.00000 0.00000 0.00000 0.00000 0.00101 0.00116 56 0.00000 0.00000 0.00000 0.00000 0.00111 0.00079 57 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 59 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 55 56 57 58 59 60 55 0.00000 56 0.00000 0.00000 57 0.00043 0.00173 0.00000 58 0.00000 0.00029 0.00399 0.00000 59 0.00000 0.00044 0.00031 0.00170 0.00000 60 0.00000 0.00001 0.00001 0.00001 0.00164 0.00000 61 0.00000 0.00002 0.00000 0.00029 0.00000 0.00174 62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 63 0.00000 0.00002 0.00000 0.00001 0.00001 0.00048 64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 61 62 63 64 65 66 61 0.00000 62 0.00398 0.00000 63 0.00031 0.00168 0.00000 64 0.00001 0.00000 0.00045 0.00000 65 0.00001 0.00013 0.00104 0.00104 0.00000 66 0.00000 0.00005 0.00012 0.00087 0.00100 0.00000 SUMMARY OF POPULATION STUDY IN THE ZDO BASIS ATOM TYPE FORMAL TOTAL COORDINATES CHARGE CHARGE X Y Z 1 Ct 3.000 0.000 -0.134 -0.193 0.014 2 O -0.799 6.799 2.257 -0.356 -0.120 3 O -0.804 6.804 -1.758 1.570 -0.072 4 O -0.787 6.787 0.839 -2.010 -1.208 5 O -0.791 6.791 -1.831 -1.214 1.361 6 O -0.781 6.781 -2.023 -0.414 -1.445 7 O -0.794 6.794 0.465 -1.732 1.752 8 O -0.410 6.410 0.068 1.222 2.039 9 O -0.405 6.405 1.012 1.993 -0.186 10 O -0.409 6.409 0.457 0.623 -2.255 11 C 0.655 3.345 1.259 -3.342 3.375 12 C 0.377 3.623 0.121 -2.581 2.644 13 C -0.134 4.134 -1.224 -2.802 2.978 14 C 0.379 3.621 -2.173 -2.053 2.262 15 C 0.656 3.344 -3.690 -2.198 2.561 16 C 0.656 3.344 1.676 -3.899 -2.458 17 C 0.383 3.617 1.889 -2.641 -1.573 18 C -0.130 4.130 3.183 -2.205 -1.244 19 C 0.374 3.626 3.280 -1.025 -0.493 20 C 0.653 3.347 4.666 -0.437 -0.111 21 C 0.652 3.348 -3.340 3.395 -0.025 22 C 0.371 3.629 -2.882 1.995 -0.515 23 C -0.129 4.129 -3.661 1.272 -1.426 24 C 0.385 3.615 -3.146 0.036 -1.855 25 C 0.657 3.343 -3.911 -0.823 -2.898 26 C 0.056 3.944 -0.114 0.888 3.450 27 C 0.071 3.929 0.283 2.679 2.002 28 C 0.077 3.923 1.268 2.961 0.882 29 C 0.068 3.932 1.790 2.432 -1.350 30 C 0.080 3.920 1.081 1.904 -2.586 31 C 0.044 3.956 0.164 -0.051 -3.529 32 F -0.239 7.239 0.832 -4.366 4.180 33 F -0.234 7.234 1.997 -2.533 4.201 34 F -0.233 7.233 2.169 -3.916 2.527 35 F -0.232 7.232 -4.470 -2.252 1.437 36 F -0.239 7.239 -4.021 -3.319 3.277 37 F -0.233 7.233 -4.190 -1.152 3.295 38 F -0.233 7.233 1.200 -3.584 -3.707 39 F -0.229 7.229 0.775 -4.791 -1.942 40 F -0.239 7.239 2.809 -4.634 -2.691 41 F -0.231 7.231 4.863 -0.317 1.239 42 F -0.238 7.238 5.743 -1.148 -0.568 43 F -0.241 7.241 4.854 0.833 -0.605 44 F -0.240 7.240 -2.971 3.675 1.267 45 F -0.236 7.236 -2.804 4.422 -0.764 46 F -0.235 7.235 -4.692 3.603 -0.059 47 F -0.239 7.239 -5.156 -0.353 -3.223 48 F -0.234 7.234 -3.245 -0.906 -4.097 49 F -0.227 7.227 -4.110 -2.120 -2.509 50 H 0.066 0.934 -1.520 -3.536 3.736 51 H 0.067 0.933 4.072 -2.770 -1.547 52 H 0.067 0.933 -4.633 1.641 -1.773 53 H 0.025 0.975 -0.400 -0.190 3.517 54 H 0.059 0.941 0.854 1.061 3.977 55 H 0.060 0.940 -0.933 1.524 3.864 56 H 0.070 0.930 0.704 3.043 2.972 57 H 0.062 0.938 -0.726 3.128 1.800 58 H 0.060 0.940 2.330 2.813 1.208 59 H 0.063 0.937 1.105 3.998 0.492 60 H 0.067 0.933 1.838 3.549 -1.392 61 H 0.061 0.939 2.812 1.986 -1.225 62 H 0.056 0.944 0.259 2.588 -2.919 63 H 0.065 0.935 1.837 1.757 -3.400 64 H 0.046 0.954 0.682 -1.041 -3.481 65 H 0.066 0.934 0.524 0.538 -4.401 66 H 0.048 0.952 -0.947 -0.172 -3.575 STATE DIPOLE MOMENT X Y Z CHARGE DENSITY CONTRIBUTION 3.6452 8.6771 -0.8151 SP LOCAL ATOMIC POLARIZATION 0.1838 0.2997 -0.0072 PD LOCAL ATOMIC POLARIZATION 0.0000 0.0000 0.0000 DF LOCAL ATOMIC POLARIZATION 0.0000 0.0000 0.0000 TWO CENTRE BOND CONTRIBUTION 0.0000 0.0000 0.0000 TOTAL DIPOLE MOMENT (DEBYES) 3.8289 8.9769 -0.8223 TOTAL DIPOLE= 9.793920 DEBYES ORBITAL POPULATIONS MULLIKEN 1 O 2-> S 1.872 2 O 2-> P(X) 1.554 3 O 2-> P(Y) 1.728 4 O 2-> P(Z) 1.722 5 O 3-> S 1.872 6 O 3-> P(X) 1.415 7 O 3-> P(Y) 1.852 8 O 3-> P(Z) 1.741 9 O 4-> S 1.871 10 O 4-> P(X) 1.545 11 O 4-> P(Y) 1.726 12 O 4-> P(Z) 1.722 13 O 5-> S 1.871 14 O 5-> P(X) 1.931 15 O 5-> P(Y) 1.549 16 O 5-> P(Z) 1.517 17 O 6-> S 1.871 18 O 6-> P(X) 1.407 19 O 6-> P(Y) 1.839 20 O 6-> P(Z) 1.742 21 O 7-> S 1.871 22 O 7-> P(X) 1.938 23 O 7-> P(Y) 1.541 24 O 7-> P(Z) 1.520 25 O 8-> S 1.771 26 O 8-> P(X) 1.970 27 O 8-> P(Y) 1.348 28 O 8-> P(Z) 1.418 29 O 9-> S 1.769 30 O 9-> P(X) 1.797 31 O 9-> P(Y) 1.658 32 O 9-> P(Z) 1.277 33 O 10-> S 1.768 34 O 10-> P(X) 1.856 35 O 10-> P(Y) 1.391 36 O 10-> P(Z) 1.491 37 C 11-> S 1.012 38 C 11-> P(X) 0.759 39 C 11-> P(Y) 0.701 40 C 11-> P(Z) 0.699 41 C 12-> S 1.102 42 C 12-> P(X) 0.919 43 C 12-> P(Y) 0.773 44 C 12-> P(Z) 0.779 45 C 13-> S 1.232 46 C 13-> P(X) 0.771 47 C 13-> P(Y) 1.061 48 C 13-> P(Z) 1.048 49 C 14-> S 1.102 50 C 14-> P(X) 0.873 51 C 14-> P(Y) 0.798 52 C 14-> P(Z) 0.798 53 C 15-> S 1.011 54 C 15-> P(X) 0.828 55 C 15-> P(Y) 0.662 56 C 15-> P(Z) 0.668 57 C 16-> S 1.010 58 C 16-> P(X) 0.667 59 C 16-> P(Y) 0.772 60 C 16-> P(Z) 0.719 61 C 17-> S 1.103 62 C 17-> P(X) 0.928 63 C 17-> P(Y) 0.802 64 C 17-> P(Z) 0.735 65 C 18-> S 1.231 66 C 18-> P(X) 0.831 67 C 18-> P(Y) 0.926 68 C 18-> P(Z) 1.120 69 C 19-> S 1.101 70 C 19-> P(X) 0.842 71 C 19-> P(Y) 0.870 72 C 19-> P(Z) 0.763 73 C 20-> S 1.015 74 C 20-> P(X) 0.800 75 C 20-> P(Y) 0.686 76 C 20-> P(Z) 0.673 77 C 21-> S 1.016 78 C 21-> P(X) 0.677 79 C 21-> P(Y) 0.807 80 C 21-> P(Z) 0.675 81 C 22-> S 1.101 82 C 22-> P(X) 0.853 83 C 22-> P(Y) 0.828 84 C 22-> P(Z) 0.797 85 C 23-> S 1.231 86 C 23-> P(X) 0.945 87 C 23-> P(Y) 0.877 88 C 23-> P(Z) 1.054 89 C 24-> S 1.103 90 C 24-> P(X) 0.832 91 C 24-> P(Y) 0.874 92 C 24-> P(Z) 0.758 93 C 25-> S 1.009 94 C 25-> P(X) 0.699 95 C 25-> P(Y) 0.719 96 C 25-> P(Z) 0.740 97 C 26-> S 1.225 98 C 26-> P(X) 0.995 99 C 26-> P(Y) 0.964 100 C 26-> P(Z) 0.829 101 C 27-> S 1.198 102 C 27-> P(X) 0.976 103 C 27-> P(Y) 0.824 104 C 27-> P(Z) 0.976 105 C 28-> S 1.193 106 C 28-> P(X) 0.970 107 C 28-> P(Y) 0.917 108 C 28-> P(Z) 0.885 109 C 29-> S 1.198 110 C 29-> P(X) 0.938 111 C 29-> P(Y) 0.976 112 C 29-> P(Z) 0.864 113 C 30-> S 1.190 114 C 30-> P(X) 0.954 115 C 30-> P(Y) 0.861 116 C 30-> P(Z) 0.956 117 C 31-> S 1.232 118 C 31-> P(X) 0.985 119 C 31-> P(Y) 0.957 120 C 31-> P(Z) 0.856 121 F 32-> S 1.948 122 F 32-> P(X) 1.934 123 F 32-> P(Y) 1.642 124 F 32-> P(Z) 1.777 125 F 33-> S 1.948 126 F 33-> P(X) 1.809 127 F 33-> P(Y) 1.774 128 F 33-> P(Z) 1.764 129 F 34-> S 1.948 130 F 34-> P(X) 1.713 131 F 34-> P(Y) 1.883 132 F 34-> P(Z) 1.750 133 F 35-> S 1.947 134 F 35-> P(X) 1.788 135 F 35-> P(Y) 1.994 136 F 35-> P(Z) 1.564 137 F 36-> S 1.948 138 F 36-> P(X) 1.960 139 F 36-> P(Y) 1.570 140 F 36-> P(Z) 1.822 141 F 37-> S 1.948 142 F 37-> P(X) 1.908 143 F 37-> P(Y) 1.625 144 F 37-> P(Z) 1.813 145 F 38-> S 1.948 146 F 38-> P(X) 1.919 147 F 38-> P(Y) 1.961 148 F 38-> P(Z) 1.467 149 F 39-> S 1.947 150 F 39-> P(X) 1.716 151 F 39-> P(Y) 1.723 152 F 39-> P(Z) 1.904 153 F 40-> S 1.948 154 F 40-> P(X) 1.560 155 F 40-> P(Y) 1.815 156 F 40-> P(Z) 1.977 157 F 41-> S 1.948 158 F 41-> P(X) 1.982 159 F 41-> P(Y) 1.990 160 F 41-> P(Z) 1.373 161 F 42-> S 1.948 162 F 42-> P(X) 1.604 163 F 42-> P(Y) 1.823 164 F 42-> P(Z) 1.924 165 F 43-> S 1.948 166 F 43-> P(X) 1.983 167 F 43-> P(Y) 1.457 168 F 43-> P(Z) 1.915 169 F 44-> S 1.948 170 F 44-> P(X) 1.948 171 F 44-> P(Y) 1.970 172 F 44-> P(Z) 1.435 173 F 45-> S 1.948 174 F 45-> P(X) 1.899 175 F 45-> P(Y) 1.637 176 F 45-> P(Z) 1.813 177 F 46-> S 1.948 178 F 46-> P(X) 1.372 179 F 46-> P(Y) 1.982 180 F 46-> P(Z) 1.994 181 F 47-> S 1.948 182 F 47-> P(X) 1.472 183 F 47-> P(Y) 1.920 184 F 47-> P(Z) 1.960 185 F 48-> S 1.948 186 F 48-> P(X) 1.846 187 F 48-> P(Y) 1.993 188 F 48-> P(Z) 1.510 189 F 49-> S 1.947 190 F 49-> P(X) 1.982 191 F 49-> P(Y) 1.416 192 F 49-> P(Z) 1.943 193 H 50-> S 0.884 194 H 51-> S 0.882 195 H 52-> S 0.882 196 H 53-> S 0.943 197 H 54-> S 0.897 198 H 55-> S 0.895 199 H 56-> S 0.882 200 H 57-> S 0.893 201 H 58-> S 0.895 202 H 59-> S 0.890 203 H 60-> S 0.886 204 H 61-> S 0.895 205 H 62-> S 0.901 206 H 63-> S 0.889 207 H 64-> S 0.916 208 H 65-> S 0.889 209 H 66-> S 0.913 SUM 284.000 ATOM TYPE FORMAL TOTAL CHARGE CHARGE 1 Ct 3.000 0.000 2 O -0.876 6.876 3 O -0.881 6.881 4 O -0.864 6.864 5 O -0.869 6.869 6 O -0.859 6.859 7 O -0.871 6.871 8 O -0.507 6.507 9 O -0.501 6.501 10 O -0.506 6.506 11 C 0.830 3.170 12 C 0.427 3.573 13 C -0.112 4.112 14 C 0.429 3.571 15 C 0.831 3.169 16 C 0.832 3.168 17 C 0.432 3.568 18 C -0.107 4.107 19 C 0.424 3.576 20 C 0.826 3.174 21 C 0.825 3.175 22 C 0.421 3.579 23 C -0.107 4.107 24 C 0.435 3.565 25 C 0.833 3.167 26 C -0.013 4.013 27 C 0.025 3.975 28 C 0.034 3.966 29 C 0.025 3.975 30 C 0.039 3.961 31 C -0.029 4.029 32 F -0.300 7.300 33 F -0.295 7.295 34 F -0.294 7.294 35 F -0.294 7.294 36 F -0.299 7.299 37 F -0.294 7.294 38 F -0.295 7.295 39 F -0.291 7.291 40 F -0.300 7.300 41 F -0.292 7.292 42 F -0.298 7.298 43 F -0.302 7.302 44 F -0.301 7.301 45 F -0.297 7.297 46 F -0.295 7.295 47 F -0.300 7.300 48 F -0.296 7.296 49 F -0.288 7.288 50 H 0.116 0.884 51 H 0.118 0.882 52 H 0.118 0.882 53 H 0.057 0.943 54 H 0.103 0.897 55 H 0.105 0.895 56 H 0.118 0.882 57 H 0.107 0.893 58 H 0.105 0.895 59 H 0.110 0.890 60 H 0.114 0.886 61 H 0.105 0.895 62 H 0.099 0.901 63 H 0.111 0.889 64 H 0.084 0.916 65 H 0.111 0.889 66 H 0.087 0.913 TOTAL NO. OF ELECTRONS = 284.000000 CONFIGURATION INTERACTION, SYM = 1,IRREP. = 1 = A M.O. AND M.O. SYMMETRY 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 26 1 27 1 28 1 29 1 30 1 31 1 32 1 33 1 34 1 35 1 36 1 37 1 38 1 39 1 40 1 41 1 42 1 43 1 44 1 45 1 46 1 47 1 48 1 49 1 50 1 51 1 52 1 53 1 54 1 55 1 56 1 57 1 58 1 59 1 60 1 61 1 62 1 63 1 64 1 65 1 66 1 67 1 68 1 69 1 70 1 71 1 72 1 73 1 74 1 75 1 76 1 77 1 78 1 79 1 80 1 81 1 82 1 83 1 84 1 85 1 86 1 87 1 88 1 89 1 90 1 91 1 92 1 93 1 94 1 95 1 96 1 97 1 98 1 99 1 100 1 101 1 102 1 103 1 104 1 105 1 106 1 107 1 108 1 109 1 110 1 111 1 112 1 113 1 114 1 115 1 116 1 117 1 118 1 119 1 120 1 121 1 122 1 123 1 124 1 125 1 126 1 127 1 128 1 129 1 130 1 131 1 132 1 133 1 134 1 135 1 136 1 137 1 138 1 139 1 140 1 141 1 142 1 143 1 144 1 145 1 146 1 147 1 148 1 149 1 150 1 151 1 152 1 153 1 154 1 155 1 156 1 157 1 158 1 159 1 160 1 161 1 162 1 163 1 164 1 165 1 166 1 167 1 168 1 169 1 170 1 171 1 172 1 173 1 174 1 175 1 176 1 177 1 178 1 179 1 180 1 181 1 182 1 183 1 184 1 185 1 186 1 187 1 188 1 189 1 190 1 191 1 192 1 193 1 194 1 195 1 196 1 197 1 198 1 199 1 200 1 201 1 202 1 203 1 204 1 205 1 206 1 207 1 208 1 209 1 MASTER CODETOR 137 137 138 138 139 139 140 140 141 141 142 142 GENERATING CARD 21 83 142 143 202 0 0 0 0 0 0 EXCITED STATES, PURE CONFIGURATIONS PARTIAL TRANSFORMATION COMPLETE - STATE STATE DIPOLE TRANSITION DIPOLE X Y Z X Y Z 1 ( 0, 0)-->( 0, 0) 0 3.829 8.977 -0.822 3.829 8.977 -0.822 E(SING)= 0.0( 0.000) E(TRIP)= 0.0 2 ( 83, 0)-->( 143, 0) 0 17.783 -0.131 4.311 -0.315 0.069 -0.189 E(SING)= 107307.8( 0.007) E(TRIP)= 106841.5 3600 ( 142, 0)-->( 201, 0) 0 -3.085-10.411 4.132 0.020 0.064 0.002 E(SING)= 156442.8( 0.000) E(TRIP)= 156430.2 3601 ( 142, 0)-->( 202, 0) 0 -3.845 -8.489 14.242 -0.006 -0.016 -0.004 E(SING)= 160023.8( 0.000) E(TRIP)= 160017.9 SINGLETS GROUND STATE DEPRESSION AFTER CI. = -0.171046E-15 A.U. EIGENVALUES 1 0.0 2 29673.4 3 30675.0 4 30807.5 5 34898.0 6 35417.2 7 36208.1 8 42477.6 9 42486.4 10 42640.1 11 47333.3 12 47598.8 13 47610.9 14 47643.1 15 47740.6 16 48820.8 17 49828.9 18 50905.3 19 51543.6 20 51908.7 21 52150.6 22 53175.8 23 53234.5 24 53283.3 25 53569.2 26 53745.2 27 54222.2 28 55363.9 29 56157.9 30 57157.2 31 57506.1 32 58932.9 33 59258.7 34 59371.4 35 59400.0 36 60307.9 37 60543.2 38 63659.2 39 63678.4 40 63739.9 41 65355.2 42 65992.6 43 66193.3 44 66375.0 45 66391.1 46 67663.8 47 67782.3 48 68152.3 49 68303.9 50 68623.3 51 68815.5 52 68903.4 53 69604.7 54 69887.2 55 69932.4 56 69986.9 57 70157.2 58 70234.7 59 70269.1 60 70693.6 61 70974.9 62 71023.6 63 71044.3 64 71105.5 65 71240.7 66 71583.8 67 72073.9 68 72232.9 69 72441.3 70 72904.6 71 73491.1 72 73658.5 73 73709.3 74 73749.7 75 73928.5 76 74235.9 77 74498.5 78 74626.0 79 75033.4 80 75091.9 81 75317.9 82 75612.9 83 75728.1 84 75957.5 85 75965.5 86 76113.2 87 76121.7 88 76203.1 89 76538.1 90 76584.6 91 76837.7 92 76868.5 93 76967.7 94 77124.9 95 77193.7 96 77419.2 97 77557.0 98 77573.3 99 77671.5 100 77800.1 CI COMPONENTS WITH % CONTRIBUTIONS GT 0.10 CI VECTOR 1, IRREP = 1 A : -1.00000( 0, 0-> 0, 0(0)) CI VECTOR 2, IRREP = 1 A : -0.96629( 139, 0-> 145, 0(0)) CI VECTOR 3, IRREP = 1 A : 0.93086( 137, 0-> 143, 0(0)) CI VECTOR 4, IRREP = 1 A : 0.92903( 138, 0-> 144, 0(0)) CI VECTOR 5, IRREP = 1 A : -0.63595( 140, 0-> 143, 0(0)) 0.71166( 141, 0-> 144, 0(0)) CI VECTOR 6, IRREP = 1 A : 0.41631( 140, 0-> 143, 0(0)) -0.87036( 142, 0-> 145, 0(0)) CI VECTOR 7, IRREP = 1 A : 0.62081( 140, 0-> 143, 0(0)) 0.66094( 141, 0-> 144, 0(0)) 0.35686( 142, 0-> 145, 0(0)) CI VECTOR 8, IRREP = 1 A : 0.54457( 134, 0-> 144, 0(0)) 0.49007( 135, 0-> 144, 0(0)) -0.54543( 138, 0-> 147, 0(0)) CI VECTOR 9, IRREP = 1 A : -0.41864( 134, 0-> 145, 0(0)) 0.56854( 135, 0-> 145, 0(0)) 0.65203( 139, 0-> 149, 0(0)) CI VECTOR 10, IRREP = 1 A : 0.38032( 133, 0-> 143, 0(0)) -0.59657( 136, 0-> 143, 0(0)) 0.56567( 137, 0-> 146, 0(0)) CI VECTOR 11, IRREP = 1 A : -0.98184( 142, 0-> 144, 0(0)) CI VECTOR 12, IRREP = 1 A : 0.35184( 140, 0-> 146, 0(0)) -0.89237( 140, 0-> 148, 0(0)) CI VECTOR 13, IRREP = 1 A : 0.42862( 141, 0-> 147, 0(0)) -0.85737( 141, 0-> 150, 0(0)) CI VECTOR 14, IRREP = 1 A : -0.92894( 142, 0-> 151, 0(0)) CI VECTOR 15, IRREP = 1 A : -0.96732( 142, 0-> 143, 0(0)) CI VECTOR 16, IRREP = 1 A : 0.97754( 141, 0-> 145, 0(0)) CI VECTOR 17, IRREP = 1 A : 0.98116( 140, 0-> 145, 0(0)) CI VECTOR 18, IRREP = 1 A : 0.98661( 141, 0-> 143, 0(0)) CI VECTOR 19, IRREP = 1 A : -0.98222( 140, 0-> 144, 0(0)) CI VECTOR 20, IRREP = 1 A : 0.97517( 139, 0-> 144, 0(0)) CI VECTOR 21, IRREP = 1 A : 0.98200( 139, 0-> 143, 0(0)) CI VECTOR 22, IRREP = 1 A : -0.96540( 142, 0-> 154, 0(0)) CI VECTOR 23, IRREP = 1 A : -0.96261( 140, 0-> 152, 0(0)) CI VECTOR 24, IRREP = 1 A : -0.95827( 141, 0-> 153, 0(0)) CI VECTOR 25, IRREP = 1 A : 0.38305( 141, 0-> 147, 0(0)) -0.79925( 142, 0-> 149, 0(0)) CI VECTOR 26, IRREP = 1 A : 0.62841( 140, 0-> 146, 0(0)) 0.57143( 141, 0-> 147, 0(0)) CI VECTOR 27, IRREP = 1 A : 0.58708( 140, 0-> 146, 0(0)) -0.48977( 141, 0-> 147, 0(0)) -0.45428( 142, 0-> 149, 0(0)) CI VECTOR 28, IRREP = 1 A : 0.95133( 138, 0-> 145, 0(0)) CI VECTOR 29, IRREP = 1 A : -0.95283( 137, 0-> 145, 0(0)) CI VECTOR 30, IRREP = 1 A : 0.94709( 138, 0-> 143, 0(0)) CI VECTOR 31, IRREP = 1 A : 0.94743( 137, 0-> 144, 0(0)) CI VECTOR 32, IRREP = 1 A : 0.36117( 134, 0-> 145, 0(0)) -0.50366( 135, 0-> 145, 0(0)) 0.74209( 139, 0-> 149, 0(0)) CI VECTOR 33, IRREP = 1 A : -0.48798( 136, 0-> 143, 0(0)) -0.74791( 137, 0-> 146, 0(0)) CI VECTOR 34, IRREP = 1 A : -0.35236( 134, 0-> 144, 0(0)) -0.64661( 138, 0-> 147, 0(0)) 0.50610( 139, 0-> 151, 0(0)) CI VECTOR 35, IRREP = 1 A : -0.39161( 138, 0-> 147, 0(0)) -0.82057( 139, 0-> 151, 0(0)) CI VECTOR 36, IRREP = 1 A : 0.83520( 137, 0-> 148, 0(0)) 0.34276( 138, 0-> 150, 0(0)) CI VECTOR 37, IRREP = 1 A : 0.34264( 137, 0-> 148, 0(0)) -0.83052( 138, 0-> 150, 0(0)) CI VECTOR 38, IRREP = 1 A : -0.94455( 142, 0-> 163, 0(0)) CI VECTOR 39, IRREP = 1 A : -0.91865( 140, 0-> 161, 0(0)) CI VECTOR 40, IRREP = 1 A : -0.94338( 141, 0-> 162, 0(0)) CI VECTOR 41, IRREP = 1 A : -0.92823( 139, 0-> 154, 0(0)) CI VECTOR 42, IRREP = 1 A : 0.95633( 142, 0-> 147, 0(0)) CI VECTOR 43, IRREP = 1 A : -0.80007( 137, 0-> 152, 0(0)) -0.35149( 138, 0-> 153, 0(0)) CI VECTOR 44, IRREP = 1 A : -0.53210( 138, 0-> 153, 0(0)) 0.74441( 142, 0-> 146, 0(0)) CI VECTOR 45, IRREP = 1 A : -0.32202( 137, 0-> 152, 0(0)) 0.59299( 138, 0-> 153, 0(0)) 0.61645( 142, 0-> 146, 0(0)) CI VECTOR 46, IRREP = 1 A : -0.33783( 132, 0-> 144, 0(0)) 0.71316( 133, 0-> 144, 0(0)) 0.57494( 136, 0-> 144, 0(0)) CI VECTOR 47, IRREP = 1 A : 0.97921( 141, 0-> 149, 0(0)) CI VECTOR 48, IRREP = 1 A : -0.79578( 133, 0-> 143, 0(0)) -0.45090( 136, 0-> 143, 0(0)) CI VECTOR 49, IRREP = 1 A : 0.95682( 142, 0-> 150, 0(0)) CI VECTOR 50, IRREP = 1 A : 0.96584( 142, 0-> 148, 0(0)) CI VECTOR 51, IRREP = 1 A : -0.97883( 140, 0-> 149, 0(0)) CI VECTOR 52, IRREP = 1 A : -0.93975( 141, 0-> 151, 0(0)) CI VECTOR 53, IRREP = 1 A : -0.98025( 141, 0-> 146, 0(0)) CI VECTOR 54, IRREP = 1 A : -0.62060( 134, 0-> 147, 0(0)) -0.56392( 135, 0-> 147, 0(0)) CI VECTOR 55, IRREP = 1 A : 0.93366( 140, 0-> 151, 0(0)) 0.33326( 140, 0-> 154, 0(0)) CI VECTOR 56, IRREP = 1 A : 0.43777( 133, 0-> 146, 0(0)) -0.71050( 136, 0-> 146, 0(0)) CI VECTOR 57, IRREP = 1 A : 0.44623( 134, 0-> 144, 0(0)) -0.60572( 135, 0-> 144, 0(0)) -0.40586( 139, 0-> 147, 0(0)) CI VECTOR 58, IRREP = 1 A : 0.89615( 140, 0-> 147, 0(0)) CI VECTOR 59, IRREP = 1 A : 0.44786( 134, 0-> 149, 0(0)) -0.61668( 135, 0-> 149, 0(0)) CI VECTOR 60, IRREP = 1 A : -0.49026( 134, 0-> 143, 0(0)) 0.75471( 135, 0-> 143, 0(0)) CI VECTOR 61, IRREP = 1 A : 0.34913( 135, 0-> 144, 0(0)) -0.83311( 139, 0-> 147, 0(0)) CI VECTOR 62, IRREP = 1 A : -0.57658( 134, 0-> 145, 0(0)) -0.58269( 135, 0-> 145, 0(0)) -0.49950( 136, 0-> 145, 0(0)) CI VECTOR 63, IRREP = 1 A : 0.87648( 139, 0-> 146, 0(0)) CI VECTOR 64, IRREP = 1 A : -0.50213( 132, 0-> 143, 0(0)) 0.37553( 132, 0-> 145, 0(0)) -0.38913( 134, 0-> 145, 0(0)) 0.48768( 136, 0-> 145, 0(0)) CI VECTOR 65, IRREP = 1 A : 0.71367( 132, 0-> 143, 0(0)) 0.36888( 136, 0-> 145, 0(0)) CI VECTOR 66, IRREP = 1 A : 0.96883( 141, 0-> 148, 0(0)) CI VECTOR 67, IRREP = 1 A : -0.42727( 131, 0-> 144, 0(0)) -0.66004( 132, 0-> 144, 0(0)) -0.43691( 136, 0-> 144, 0(0)) CI VECTOR 68, IRREP = 1 A : -0.97017( 140, 0-> 150, 0(0)) CI VECTOR 69, IRREP = 1 A : 0.63870( 132, 0-> 145, 0(0)) 0.46672( 133, 0-> 145, 0(0)) -0.43661( 136, 0-> 145, 0(0)) CI VECTOR 70, IRREP = 1 A : 0.70568( 134, 0-> 143, 0(0)) 0.53651( 135, 0-> 143, 0(0)) CI VECTOR 71, IRREP = 1 A : 0.95256( 139, 0-> 150, 0(0)) CI VECTOR 72, IRREP = 1 A : 0.95848( 139, 0-> 148, 0(0)) CI VECTOR 73, IRREP = 1 A : 0.86096( 141, 0-> 155, 0(0)) 0.46667( 141, 0-> 156, 0(0)) CI VECTOR 74, IRREP = 1 A : -0.65120( 133, 0-> 144, 0(0)) 0.51548( 136, 0-> 144, 0(0)) CI VECTOR 75, IRREP = 1 A : -0.98320( 142, 0-> 153, 0(0)) CI VECTOR 76, IRREP = 1 A : -0.98717( 142, 0-> 152, 0(0)) CI VECTOR 77, IRREP = 1 A : -0.94981( 138, 0-> 149, 0(0)) CI VECTOR 78, IRREP = 1 A : -0.95595( 131, 0-> 143, 0(0)) CI VECTOR 79, IRREP = 1 A : 0.64517( 140, 0-> 155, 0(0)) 0.32162( 142, 0-> 155, 0(0)) 0.61565( 142, 0-> 157, 0(0)) CI VECTOR 80, IRREP = 1 A : 0.72152( 140, 0-> 155, 0(0)) -0.59812( 142, 0-> 157, 0(0)) CI VECTOR 81, IRREP = 1 A : 0.95542( 137, 0-> 149, 0(0)) CI VECTOR 82, IRREP = 1 A : -0.80161( 131, 0-> 144, 0(0)) 0.50030( 132, 0-> 144, 0(0)) CI VECTOR 83, IRREP = 1 A : 0.94223( 128, 0-> 145, 0(0)) CI VECTOR 84, IRREP = 1 A : 0.93718( 141, 0-> 154, 0(0)) CI VECTOR 85, IRREP = 1 A : 0.82767( 125, 0-> 143, 0(0)) 0.41244( 127, 0-> 143, 0(0)) CI VECTOR 86, IRREP = 1 A : -0.90880( 126, 0-> 144, 0(0)) CI VECTOR 87, IRREP = 1 A : -0.90437( 138, 0-> 151, 0(0)) CI VECTOR 88, IRREP = 1 A : 0.90465( 138, 0-> 146, 0(0)) CI VECTOR 89, IRREP = 1 A : 0.90859( 137, 0-> 147, 0(0)) CI VECTOR 90, IRREP = 1 A : -0.36233( 132, 0-> 145, 0(0)) 0.85897( 133, 0-> 145, 0(0)) CI VECTOR 91, IRREP = 1 A : 0.32815( 140, 0-> 151, 0(0)) -0.92314( 140, 0-> 154, 0(0)) CI VECTOR 92, IRREP = 1 A : 0.90795( 137, 0-> 151, 0(0)) CI VECTOR 93, IRREP = 1 A : -0.95900( 140, 0-> 156, 0(0)) CI VECTOR 94, IRREP = 1 A : -0.98116( 141, 0-> 152, 0(0)) CI VECTOR 95, IRREP = 1 A : 0.49020( 124, 0-> 145, 0(0)) 0.36109( 129, 0-> 145, 0(0)) 0.49244( 131, 0-> 145, 0(0)) CI VECTOR 96, IRREP = 1 A : 0.80987( 130, 0-> 143, 0(0)) CI VECTOR 97, IRREP = 1 A : -0.37957( 106, 0-> 144, 0(0)) 0.40916( 115, 0-> 144, 0(0)) -0.55956( 122, 0-> 144, 0(0)) CI VECTOR 98, IRREP = 1 A : 0.74062( 142, 0-> 155, 0(0)) -0.40728( 142, 0-> 156, 0(0)) -0.43562( 142, 0-> 157, 0(0)) CI VECTOR 99, IRREP = 1 A : -0.50044( 124, 0-> 145, 0(0)) 0.37871( 131, 0-> 145, 0(0)) 0.39829( 139, 0-> 163, 0(0)) CI VECTOR 100, IRREP = 1 A : 0.98561( 140, 0-> 153, 0(0)) TRANSITION MOMENTS AND OSCILLATOR STRENGTHS AFTER C.I.3601 CONFIG. ## STATE 1 ############################################################## ENERGY ABOVE GRD STATE = 0.000000 au ( 0.0 CM-1) STATE DIPOLE (DEBYE): 3.828918 8.976859 -0.822340 M.O. OCCUPATION 1 2.0000 2 2.0000 3 2.0000 4 2.0000 5 2.0000 6 2.0000 7 2.0000 8 2.0000 9 2.0000 10 2.0000 11 2.0000 12 2.0000 13 2.0000 14 2.0000 15 2.0000 16 2.0000 17 2.0000 18 2.0000 19 2.0000 20 2.0000 21 2.0000 22 2.0000 23 2.0000 24 2.0000 25 2.0000 26 2.0000 27 2.0000 28 2.0000 29 2.0000 30 2.0000 31 2.0000 32 2.0000 33 2.0000 34 2.0000 35 2.0000 36 2.0000 37 2.0000 38 2.0000 39 2.0000 40 2.0000 41 2.0000 42 2.0000 43 2.0000 44 2.0000 45 2.0000 46 2.0000 47 2.0000 48 2.0000 49 2.0000 50 2.0000 51 2.0000 52 2.0000 53 2.0000 54 2.0000 55 2.0000 56 2.0000 57 2.0000 58 2.0000 59 2.0000 60 2.0000 61 2.0000 62 2.0000 63 2.0000 64 2.0000 65 2.0000 66 2.0000 67 2.0000 68 2.0000 69 2.0000 70 2.0000 71 2.0000 72 2.0000 73 2.0000 74 2.0000 75 2.0000 76 2.0000 77 2.0000 78 2.0000 79 2.0000 80 2.0000 81 2.0000 82 2.0000 83 2.0000 84 2.0000 85 2.0000 86 2.0000 87 2.0000 88 2.0000 89 2.0000 90 2.0000 91 2.0000 92 2.0000 93 2.0000 94 2.0000 95 2.0000 96 2.0000 97 2.0000 98 2.0000 99 2.0000 100 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0.00000 0.00000 0.00101 0.00116 56 0.00000 0.00000 0.00000 0.00000 0.00111 0.00079 57 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 59 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 55 56 57 58 59 60 55 0.00000 56 0.00000 0.00000 57 0.00043 0.00173 0.00000 58 0.00000 0.00029 0.00399 0.00000 59 0.00000 0.00044 0.00031 0.00170 0.00000 60 0.00000 0.00001 0.00001 0.00001 0.00164 0.00000 61 0.00000 0.00002 0.00000 0.00029 0.00000 0.00174 62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 63 0.00000 0.00002 0.00000 0.00001 0.00001 0.00048 64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 61 62 63 64 65 66 61 0.00000 62 0.00398 0.00000 63 0.00031 0.00168 0.00000 64 0.00001 0.00000 0.00045 0.00000 65 0.00001 0.00013 0.00104 0.00104 0.00000 66 0.00000 0.00005 0.00012 0.00087 0.00100 0.00000 POPULATION ANALYSIS: -------------------- A.O. BASIS FUNCTION OCCUPATION NUMBERS NO. ATOM AO. TOT. DENS. 1 O 2 -> S 1.771408 2 O 2 -> P(X) 1.575040 3 O 2 -> P(Y) 1.732409 4 O 2 -> P(Z) 1.720184 5 O 3 -> S 1.771666 6 O 3 -> P(X) 1.440287 7 O 3 -> P(Y) 1.851189 8 O 3 -> P(Z) 1.740422 9 O 4 -> S 1.770577 10 O 4 -> P(X) 1.565133 11 O 4 -> P(Y) 1.730833 12 O 4 -> P(Z) 1.720399 13 O 5 -> S 1.770795 14 O 5 -> P(X) 1.927866 15 O 5 -> P(Y) 1.560986 16 O 5 -> P(Z) 1.531698 17 O 6 -> S 1.770017 18 O 6 -> P(X) 1.432798 19 O 6 -> P(Y) 1.837633 20 O 6 -> P(Z) 1.740914 21 O 7 -> S 1.771135 22 O 7 -> P(X) 1.934382 23 O 7 -> P(Y) 1.554206 24 O 7 -> P(Z) 1.534029 25 O 8 -> S 1.668506 26 O 8 -> P(X) 1.966263 27 O 8 -> P(Y) 1.353889 28 O 8 -> P(Z) 1.421517 29 O 9 -> S 1.666464 30 O 9 -> P(X) 1.796846 31 O 9 -> P(Y) 1.660117 32 O 9 -> P(Z) 1.281088 33 O 10 -> S 1.665332 34 O 10 -> P(X) 1.853478 35 O 10 -> P(Y) 1.396326 36 O 10 -> P(Z) 1.493977 37 C 11 -> S 1.002907 38 C 11 -> P(X) 0.819834 39 C 11 -> P(Y) 0.761710 40 C 11 -> P(Z) 0.760286 41 C 12 -> S 1.023979 42 C 12 -> P(X) 0.979345 43 C 12 -> P(Y) 0.806163 44 C 12 -> P(Z) 0.813310 45 C 13 -> S 1.068415 46 C 13 -> P(X) 0.891574 47 C 13 -> P(Y) 1.091895 48 C 13 -> P(Z) 1.081794 49 C 14 -> S 1.024210 50 C 14 -> P(X) 0.938283 51 C 14 -> P(Y) 0.827060 52 C 14 -> P(Z) 0.831180 53 C 15 -> S 1.002297 54 C 15 -> P(X) 0.884677 55 C 15 -> P(Y) 0.725915 56 C 15 -> P(Z) 0.731383 57 C 16 -> S 1.001687 58 C 16 -> P(X) 0.731251 59 C 16 -> P(Y) 0.830326 60 C 16 -> P(Z) 0.780391 61 C 17 -> S 1.024709 62 C 17 -> P(X) 0.983413 63 C 17 -> P(Y) 0.849244 64 C 17 -> P(Z) 0.759608 65 C 18 -> S 1.067506 66 C 18 -> P(X) 0.914836 67 C 18 -> P(Y) 0.999332 68 C 18 -> P(Z) 1.148068 69 C 19 -> S 1.023468 70 C 19 -> P(X) 0.907116 71 C 19 -> P(Y) 0.912471 72 C 19 -> P(Z) 0.783124 73 C 20 -> S 1.005835 74 C 20 -> P(X) 0.853750 75 C 20 -> P(Y) 0.750063 76 C 20 -> P(Z) 0.737551 77 C 21 -> S 1.006482 78 C 21 -> P(X) 0.738385 79 C 21 -> P(Y) 0.863292 80 C 21 -> P(Z) 0.739534 81 C 22 -> S 1.022737 82 C 22 -> P(X) 0.898158 83 C 22 -> P(Y) 0.883177 84 C 22 -> P(Z) 0.824623 85 C 23 -> S 1.067508 86 C 23 -> P(X) 0.994740 87 C 23 -> P(Y) 0.967902 88 C 23 -> P(Z) 1.099283 89 C 24 -> S 1.024747 90 C 24 -> P(X) 0.879597 91 C 24 -> P(Y) 0.921091 92 C 24 -> P(Z) 0.789558 93 C 25 -> S 1.001367 94 C 25 -> P(X) 0.759312 95 C 25 -> P(Y) 0.782171 96 C 25 -> P(Z) 0.800265 97 C 26 -> S 1.053267 98 C 26 -> P(X) 1.026554 99 C 26 -> P(Y) 1.000465 100 C 26 -> P(Z) 0.863477 101 C 27 -> S 1.045074 102 C 27 -> P(X) 1.014809 103 C 27 -> P(Y) 0.857656 104 C 27 -> P(Z) 1.011884 105 C 28 -> S 1.041058 106 C 28 -> P(X) 1.007461 107 C 28 -> P(Y) 0.945192 108 C 28 -> P(Z) 0.929119 109 C 29 -> S 1.045088 110 C 29 -> P(X) 0.971196 111 C 29 -> P(Y) 1.004040 112 C 29 -> P(Z) 0.911929 113 C 30 -> S 1.039250 114 C 30 -> P(X) 0.988741 115 C 30 -> P(Y) 0.897133 116 C 30 -> P(Z) 0.994392 117 C 31 -> S 1.059031 118 C 31 -> P(X) 1.018722 119 C 31 -> P(Y) 0.988457 120 C 31 -> P(Z) 0.890087 121 F 32 -> S 1.883057 122 F 32 -> P(X) 1.931240 123 F 32 -> P(Y) 1.647027 124 F 32 -> P(Z) 1.778115 125 F 33 -> S 1.883303 126 F 33 -> P(X) 1.809544 127 F 33 -> P(Y) 1.775808 128 F 33 -> P(Z) 1.764892 129 F 34 -> S 1.882397 130 F 34 -> P(X) 1.715643 131 F 34 -> P(Y) 1.881970 132 F 34 -> P(Z) 1.752673 133 F 35 -> S 1.882330 134 F 35 -> P(X) 1.789465 135 F 35 -> P(Y) 1.989763 136 F 35 -> P(Z) 1.570756 137 F 36 -> S 1.883059 138 F 36 -> P(X) 1.956966 139 F 36 -> P(Y) 1.577172 140 F 36 -> P(Z) 1.821688 141 F 37 -> S 1.883298 142 F 37 -> P(X) 1.906339 143 F 37 -> P(Y) 1.630370 144 F 37 -> P(Z) 1.812886 145 F 38 -> S 1.883477 146 F 38 -> P(X) 1.916222 147 F 38 -> P(Y) 1.957829 148 F 38 -> P(Z) 1.475801 149 F 39 -> S 1.882189 150 F 39 -> P(X) 1.719009 151 F 39 -> P(Y) 1.725666 152 F 39 -> P(Z) 1.902381 153 F 40 -> S 1.882939 154 F 40 -> P(X) 1.567259 155 F 40 -> P(Y) 1.815511 156 F 40 -> P(Z) 1.973581 157 F 41 -> S 1.882493 158 F 41 -> P(X) 1.978429 159 F 41 -> P(Y) 1.985629 160 F 41 -> P(Z) 1.384004 161 F 42 -> S 1.882653 162 F 42 -> P(X) 1.610509 163 F 42 -> P(Y) 1.823284 164 F 42 -> P(Z) 1.921560 165 F 43 -> S 1.883841 166 F 43 -> P(X) 1.979280 167 F 43 -> P(Y) 1.465188 168 F 43 -> P(Z) 1.912389 169 F 44 -> S 1.882938 170 F 44 -> P(X) 1.945104 171 F 44 -> P(Y) 1.966795 172 F 44 -> P(Z) 1.444849 173 F 45 -> S 1.883615 174 F 45 -> P(X) 1.897371 175 F 45 -> P(Y) 1.641446 176 F 45 -> P(Z) 1.813075 177 F 46 -> S 1.882507 178 F 46 -> P(X) 1.384029 179 F 46 -> P(Y) 1.978127 180 F 46 -> P(Z) 1.990173 181 F 47 -> S 1.882934 182 F 47 -> P(X) 1.481326 183 F 47 -> P(Y) 1.917938 184 F 47 -> P(Z) 1.957032 185 F 48 -> S 1.883488 186 F 48 -> P(X) 1.845296 187 F 48 -> P(Y) 1.988415 188 F 48 -> P(Z) 1.517017 189 F 49 -> S 1.882074 190 F 49 -> P(X) 1.977781 191 F 49 -> P(Y) 1.427016 192 F 49 -> P(Z) 1.940170 193 H 50 -> S 0.934221 194 H 51 -> S 0.933229 195 H 52 -> S 0.933239 196 H 53 -> S 0.974757 197 H 54 -> S 0.940847 198 H 55 -> S 0.939645 199 H 56 -> S 0.930112 200 H 57 -> S 0.937708 201 H 58 -> S 0.939523 202 H 59 -> S 0.936695 203 H 60 -> S 0.933378 204 H 61 -> S 0.938875 205 H 62 -> S 0.943705 206 H 63 -> S 0.935285 207 H 64 -> S 0.953600 208 H 65 -> S 0.934432 209 H 66 -> S 0.951566 NET POPULATIONS (ZDO): ATOM NO. POP. Z(CORE) NET 1 0.000000 3.000000 3.000000 2 O 6.799041 6.000000 -0.799041 3 O 6.803564 6.000000 -0.803564 4 O 6.786942 6.000000 -0.786942 5 O 6.791346 6.000000 -0.791346 6 O 6.781361 6.000000 -0.781361 7 O 6.793752 6.000000 -0.793752 8 O 6.410175 6.000000 -0.410175 9 O 6.404515 6.000000 -0.404515 10 O 6.409113 6.000000 -0.409113 11 C 3.344736 4.000000 0.655264 12 C 3.622798 4.000000 0.377202 13 C 4.133679 4.000000 -0.133679 14 C 3.620732 4.000000 0.379268 15 C 3.344271 4.000000 0.655729 16 C 3.343655 4.000000 0.656345 17 C 3.616974 4.000000 0.383026 18 C 4.129742 4.000000 -0.129742 19 C 3.626180 4.000000 0.373820 20 C 3.347200 4.000000 0.652800 21 C 3.347693 4.000000 0.652307 22 C 3.628695 4.000000 0.371305 23 C 4.129432 4.000000 -0.129432 24 C 3.614993 4.000000 0.385007 25 C 3.343114 4.000000 0.656886 26 C 3.943762 4.000000 0.056238 27 C 3.929423 4.000000 0.070577 28 C 3.922830 4.000000 0.077170 29 C 3.932253 4.000000 0.067747 30 C 3.919517 4.000000 0.080483 31 C 3.956297 4.000000 0.043703 32 F 7.239440 7.000000 -0.239440 33 F 7.233547 7.000000 -0.233547 34 F 7.232683 7.000000 -0.232683 35 F 7.232313 7.000000 -0.232313 36 F 7.238885 7.000000 -0.238885 37 F 7.232893 7.000000 -0.232893 38 F 7.233329 7.000000 -0.233329 39 F 7.229245 7.000000 -0.229245 40 F 7.239290 7.000000 -0.239290 41 F 7.230554 7.000000 -0.230554 42 F 7.238007 7.000000 -0.238007 43 F 7.240699 7.000000 -0.240699 44 F 7.239686 7.000000 -0.239686 45 F 7.235505 7.000000 -0.235505 46 F 7.234837 7.000000 -0.234837 47 F 7.239230 7.000000 -0.239230 48 F 7.234216 7.000000 -0.234216 49 F 7.227041 7.000000 -0.227041 50 H 0.934221 1.000000 0.065779 51 H 0.933229 1.000000 0.066771 52 H 0.933239 1.000000 0.066761 53 H 0.974757 1.000000 0.025243 54 H 0.940847 1.000000 0.059153 55 H 0.939645 1.000000 0.060355 56 H 0.930112 1.000000 0.069888 57 H 0.937708 1.000000 0.062292 58 H 0.939523 1.000000 0.060477 59 H 0.936695 1.000000 0.063305 60 H 0.933378 1.000000 0.066622 61 H 0.938875 1.000000 0.061125 62 H 0.943705 1.000000 0.056295 63 H 0.935285 1.000000 0.064715 64 H 0.953600 1.000000 0.046400 65 H 0.934432 1.000000 0.065568 66 H 0.951566 1.000000 0.048434 _____________________________________________________________________________ TRANSITION ENERGY OSC. STRENGTH TRANSITION MOMENT ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- ( 1)-->( 2) 29673.4 CM-1 0.00004 X 0.00189152 337.0 NM Y -0.04924651 Z -0.02567895 ----------------------------------------------------------------------------- ( 1)-->( 3) 30675.0 CM-1 0.00003 X 0.02565147 326.0 NM Y 0.03305940 Z 0.00754372 ----------------------------------------------------------------------------- ( 1)-->( 4) 30807.5 CM-1 0.00004 X -0.03832270 324.6 NM Y -0.01901276 Z -0.03531046 ----------------------------------------------------------------------------- ( 1)-->( 5) 34898.0 CM-1 0.00762 X 0.57142851 286.5 NM Y 0.07436793 Z -0.36267691 ----------------------------------------------------------------------------- ( 1)-->( 6) 35417.2 CM-1 0.38993 X -3.73408804 282.3 NM Y 2.98911992 Z 0.70771650 ----------------------------------------------------------------------------- ( 1)-->( 7) 36208.1 CM-1 0.81584 X 3.99215648 276.2 NM Y 4.38325693 Z 3.56322913 ----------------------------------------------------------------------------- ( 1)-->( 8) 42477.6 CM-1 0.00010 X -0.05041154 235.4 NM Y -0.03903970 Z -0.02857051 ----------------------------------------------------------------------------- ( 1)-->( 9) 42486.4 CM-1 0.00002 X 0.03141048 235.4 NM Y 0.00135186 Z 0.00893221 ----------------------------------------------------------------------------- ( 1)-->( 10) 42640.1 CM-1 0.00008 X -0.01043242 234.5 NM Y -0.05491284 Z -0.02840109 ----------------------------------------------------------------------------- ( 1)-->( 11) 47333.3 CM-1 0.00027 X -0.00019171 211.3 NM Y 0.02633418 Z 0.10784173 ----------------------------------------------------------------------------- ( 1)-->( 12) 47598.8 CM-1 0.00182 X -0.22181278 210.1 NM Y -0.07970084 Z 0.16025063 ----------------------------------------------------------------------------- ( 1)-->( 13) 47610.9 CM-1 0.00240 X -0.10615832 210.0 NM Y 0.24910780 Z -0.18306237 ----------------------------------------------------------------------------- ( 1)-->( 14) 47643.1 CM-1 0.00209 X -0.03101582 209.9 NM Y -0.22589208 Z -0.20336551 ----------------------------------------------------------------------------- ( 1)-->( 15) 47740.6 CM-1 0.00028 X 0.00423433 209.5 NM Y -0.07737875 Z 0.07948172 ----------------------------------------------------------------------------- ( 1)-->( 16) 48820.8 CM-1 0.00026 X -0.02346558 204.8 NM Y -0.00810552 Z -0.10381981 ----------------------------------------------------------------------------- ( 1)-->( 17) 49828.9 CM-1 0.00020 X -0.00625947 200.7 NM Y 0.00767160 Z 0.09188189 ----------------------------------------------------------------------------- ( 1)-->( 18) 50905.3 CM-1 0.00000 X -0.01152259 196.4 NM Y 0.00132886 Z 0.00071239 ----------------------------------------------------------------------------- ( 1)-->( 19) 51543.6 CM-1 0.00001 X -0.01741643 194.0 NM Y 0.00859637 Z 0.00421993 ----------------------------------------------------------------------------- ( 1)-->( 20) 51908.7 CM-1 0.00014 X -0.04432255 192.6 NM Y -0.01897190 Z 0.05723797 ----------------------------------------------------------------------------- ( 1)-->( 21) 52150.6 CM-1 0.00001 X 0.01024823 191.8 NM Y 0.01422473 Z 0.00989736 ----------------------------------------------------------------------------- ( 1)-->( 22) 53175.8 CM-1 0.00050 X 0.03379249 188.1 NM Y 0.05690695 Z -0.12534979 ----------------------------------------------------------------------------- ( 1)-->( 23) 53234.5 CM-1 0.00444 X 0.37266046 187.8 NM Y -0.16205038 Z 0.10987588 ----------------------------------------------------------------------------- ( 1)-->( 24) 53283.3 CM-1 0.00432 X 0.35199349 187.7 NM Y -0.14063474 Z -0.16843962 ----------------------------------------------------------------------------- ( 1)-->( 25) 53569.2 CM-1 0.26326 X -1.28794471 186.7 NM Y -1.27268599 Z 2.67526263 ----------------------------------------------------------------------------- ( 1)-->( 26) 53745.2 CM-1 0.43915 X -3.51218424 186.1 NM Y 2.17426262 Z -0.53667458 ----------------------------------------------------------------------------- ( 1)-->( 27) 54222.2 CM-1 0.05025 X -0.74758279 184.4 NM Y -1.16375931 Z -0.23393540 ----------------------------------------------------------------------------- ( 1)-->( 28) 55363.9 CM-1 0.00032 X -0.03233541 180.6 NM Y 0.05991011 Z -0.08657828 ----------------------------------------------------------------------------- ( 1)-->( 29) 56157.9 CM-1 0.00026 X 0.06290834 178.1 NM Y 0.04309722 Z -0.06208864 ----------------------------------------------------------------------------- ( 1)-->( 30) 57157.2 CM-1 0.00000 X 0.00863746 175.0 NM Y -0.00055408 Z 0.00399466 ----------------------------------------------------------------------------- ( 1)-->( 31) 57506.1 CM-1 0.00002 X -0.01913924 173.9 NM Y 0.01886351 Z 0.00831897 ----------------------------------------------------------------------------- ( 1)-->( 32) 58932.9 CM-1 0.00169 X -0.23682855 169.7 NM Y 0.06263069 Z -0.03056231 ----------------------------------------------------------------------------- ( 1)-->( 33) 59258.7 CM-1 0.00413 X -0.00313685 168.8 NM Y -0.30892637 Z -0.22921359 ----------------------------------------------------------------------------- ( 1)-->( 34) 59371.4 CM-1 0.01850 X -0.62870638 168.4 NM Y 0.51316380 Z 0.05681476 ----------------------------------------------------------------------------- ( 1)-->( 35) 59400.0 CM-1 0.07868 X 1.62618964 168.4 NM Y -0.22963954 Z 0.34003139 ----------------------------------------------------------------------------- ( 1)-->( 36) 60307.9 CM-1 0.03711 X 0.24124332 165.8 NM Y -0.93422207 Z -0.61300249 ----------------------------------------------------------------------------- ( 1)-->( 37) 60543.2 CM-1 0.14934 X -1.11750673 165.2 NM Y -1.65305153 Z -1.12097939 ----------------------------------------------------------------------------- ( 1)-->( 38) 63659.2 CM-1 0.03320 X -0.04044961 157.1 NM Y -0.75689396 Z -0.72994038 ----------------------------------------------------------------------------- ( 1)-->( 39) 63678.4 CM-1 0.03333 X -0.52150399 157.0 NM Y -0.47884981 Z 0.78118830 ----------------------------------------------------------------------------- ( 1)-->( 40) 63739.9 CM-1 0.03351 X -0.01215016 156.9 NM Y -0.57875072 Z 0.88395623 ----------------------------------------------------------------------------- ( 1)-->( 41) 65355.2 CM-1 0.01281 X 0.18119567 153.0 NM Y 0.38978860 Z -0.48118052 ----------------------------------------------------------------------------- ( 1)-->( 42) 65992.6 CM-1 0.00027 X 0.09073488 151.5 NM Y -0.01258422 Z -0.01865051 ----------------------------------------------------------------------------- ( 1)-->( 43) 66193.3 CM-1 0.01839 X -0.69256564 151.1 NM Y 0.29965597 Z -0.14368036 ----------------------------------------------------------------------------- ( 1)-->( 44) 66375.0 CM-1 0.00290 X -0.16510155 150.7 NM Y 0.17174595 Z 0.19014474 ----------------------------------------------------------------------------- ( 1)-->( 45) 66391.1 CM-1 0.00459 X 0.09772020 150.6 NM Y -0.22219383 Z -0.29627788 ----------------------------------------------------------------------------- ( 1)-->( 46) 67663.8 CM-1 0.00641 X 0.38869355 147.8 NM Y -0.19414225 Z -0.11121182 ----------------------------------------------------------------------------- ( 1)-->( 47) 67782.3 CM-1 0.00004 X -0.02343161 147.5 NM Y -0.01588010 Z -0.02360537 ----------------------------------------------------------------------------- ( 1)-->( 48) 68152.3 CM-1 0.00100 X -0.11391985 146.7 NM Y 0.01810715 Z -0.13375456 ----------------------------------------------------------------------------- ( 1)-->( 49) 68303.9 CM-1 0.00006 X -0.00286235 146.4 NM Y -0.03991701 Z -0.01351648 ----------------------------------------------------------------------------- ( 1)-->( 50) 68623.3 CM-1 0.00003 X 0.00677966 145.7 NM Y 0.03059721 Z 0.00836602 ----------------------------------------------------------------------------- ( 1)-->( 51) 68815.5 CM-1 0.00010 X -0.00713298 145.3 NM Y 0.03504484 Z 0.04268012 ----------------------------------------------------------------------------- ( 1)-->( 52) 68903.4 CM-1 0.00008 X 0.00226179 145.1 NM Y 0.01319327 Z -0.04668928 ----------------------------------------------------------------------------- ( 1)-->( 53) 69604.7 CM-1 0.00000 X -0.00863161 143.7 NM Y 0.00073260 Z 0.00833856 ----------------------------------------------------------------------------- ( 1)-->( 54) 69887.2 CM-1 0.00408 X -0.02815488 143.1 NM Y -0.18977170 Z 0.29534594 ----------------------------------------------------------------------------- ( 1)-->( 55) 69932.4 CM-1 0.00007 X -0.01788252 143.0 NM Y 0.00255621 Z 0.04347880 ----------------------------------------------------------------------------- ( 1)-->( 56) 69986.9 CM-1 0.00458 X -0.13046238 142.9 NM Y -0.19983523 Z 0.28637079 ----------------------------------------------------------------------------- ( 1)-->( 57) 70157.2 CM-1 0.00084 X 0.07877877 142.5 NM Y 0.10590164 Z 0.09016024 ----------------------------------------------------------------------------- ( 1)-->( 58) 70234.7 CM-1 0.00088 X -0.00367038 142.4 NM Y -0.09463864 Z -0.13327314 ----------------------------------------------------------------------------- ( 1)-->( 59) 70269.1 CM-1 0.00362 X -0.00390469 142.3 NM Y 0.20399473 Z 0.26012677 ----------------------------------------------------------------------------- ( 1)-->( 60) 70693.6 CM-1 0.00012 X -0.05074275 141.5 NM Y 0.02227340 Z -0.02336478 ----------------------------------------------------------------------------- ( 1)-->( 61) 70974.9 CM-1 0.00006 X -0.00911554 140.9 NM Y 0.01811692 Z 0.03753415 ----------------------------------------------------------------------------- ( 1)-->( 62) 71023.6 CM-1 0.00047 X 0.00266986 140.8 NM Y -0.07689638 Z 0.09045346 ----------------------------------------------------------------------------- ( 1)-->( 63) 71044.3 CM-1 0.00012 X 0.04166487 140.8 NM Y -0.02684381 Z 0.03521290 ----------------------------------------------------------------------------- ( 1)-->( 64) 71105.5 CM-1 0.00129 X 0.16705939 140.6 NM Y -0.06283595 Z 0.08080782 ----------------------------------------------------------------------------- ( 1)-->( 65) 71240.7 CM-1 0.00318 X -0.24587315 140.4 NM Y 0.17060457 Z -0.07243327 ----------------------------------------------------------------------------- ( 1)-->( 66) 71583.8 CM-1 0.00000 X -0.00762431 139.7 NM Y 0.00110202 Z -0.00041200 ----------------------------------------------------------------------------- ( 1)-->( 67) 72073.9 CM-1 0.00858 X 0.38671938 138.7 NM Y -0.27675802 Z -0.16340372 ----------------------------------------------------------------------------- ( 1)-->( 68) 72232.9 CM-1 0.00007 X 0.03501251 138.4 NM Y -0.02560212 Z -0.01007247 ----------------------------------------------------------------------------- ( 1)-->( 69) 72441.3 CM-1 0.00016 X -0.01541966 138.0 NM Y 0.06233302 Z -0.02142606 ----------------------------------------------------------------------------- ( 1)-->( 70) 72904.6 CM-1 0.00008 X -0.02922505 137.2 NM Y 0.02968673 Z -0.02321255 ----------------------------------------------------------------------------- ( 1)-->( 71) 73491.1 CM-1 0.00002 X 0.01999920 136.1 NM Y 0.01002689 Z 0.00947018 ----------------------------------------------------------------------------- ( 1)-->( 72) 73658.5 CM-1 0.00000 X -0.01095772 135.8 NM Y -0.00438796 Z -0.00101791 ----------------------------------------------------------------------------- ( 1)-->( 73) 73709.3 CM-1 0.00045 X 0.07964115 135.7 NM Y -0.07366913 Z 0.03582955 ----------------------------------------------------------------------------- ( 1)-->( 74) 73749.7 CM-1 0.00005 X -0.01917337 135.6 NM Y -0.00904731 Z -0.03250118 ----------------------------------------------------------------------------- ( 1)-->( 75) 73928.5 CM-1 0.00001 X 0.00402029 135.3 NM Y -0.01186624 Z 0.00078066 ----------------------------------------------------------------------------- ( 1)-->( 76) 74235.9 CM-1 0.00005 X 0.02605114 134.7 NM Y 0.02758837 Z -0.00034598 ----------------------------------------------------------------------------- ( 1)-->( 77) 74498.5 CM-1 0.00006 X 0.01545638 134.2 NM Y 0.00452032 Z 0.03697736 ----------------------------------------------------------------------------- ( 1)-->( 78) 74626.0 CM-1 0.00057 X -0.10676415 134.0 NM Y -0.06739126 Z -0.01279959 ----------------------------------------------------------------------------- ( 1)-->( 79) 75033.4 CM-1 0.00221 X 0.11123145 133.3 NM Y 0.21061974 Z 0.07650186 ----------------------------------------------------------------------------- ( 1)-->( 80) 75091.9 CM-1 0.00125 X -0.02204381 133.2 NM Y -0.18503231 Z -0.02751810 ----------------------------------------------------------------------------- ( 1)-->( 81) 75317.9 CM-1 0.00001 X 0.00241489 132.8 NM Y -0.00824504 Z 0.01377150 ----------------------------------------------------------------------------- ( 1)-->( 82) 75612.9 CM-1 0.00691 X 0.33503208 132.3 NM Y -0.15447980 Z -0.24064301 ----------------------------------------------------------------------------- ( 1)-->( 83) 75728.1 CM-1 0.02228 X 0.02192566 132.1 NM Y 0.63037245 Z 0.47638921 ----------------------------------------------------------------------------- ( 1)-->( 84) 75957.5 CM-1 0.00002 X 0.00717110 131.7 NM Y -0.00533936 Z -0.02198677 ----------------------------------------------------------------------------- ( 1)-->( 85) 75965.5 CM-1 0.01799 X 0.23863754 131.6 NM Y 0.30327086 Z -0.59504793 ----------------------------------------------------------------------------- ( 1)-->( 86) 76113.2 CM-1 0.01786 X -0.02042810 131.4 NM Y 0.41228575 Z -0.57266331 ----------------------------------------------------------------------------- ( 1)-->( 87) 76121.7 CM-1 0.00004 X 0.01852755 131.4 NM Y -0.02557270 Z -0.01092547 ----------------------------------------------------------------------------- ( 1)-->( 88) 76203.1 CM-1 0.00002 X 0.01474681 131.2 NM Y 0.01517171 Z -0.01122910 ----------------------------------------------------------------------------- ( 1)-->( 89) 76538.1 CM-1 0.00022 X 0.04691221 130.7 NM Y -0.05916541 Z 0.01877135 ----------------------------------------------------------------------------- ( 1)-->( 90) 76584.6 CM-1 0.00035 X 0.01797680 130.6 NM Y 0.07374453 Z -0.06289699 ----------------------------------------------------------------------------- ( 1)-->( 91) 76837.7 CM-1 0.00003 X 0.00082504 130.1 NM Y 0.00897617 Z -0.02551412 ----------------------------------------------------------------------------- ( 1)-->( 92) 76868.5 CM-1 0.00003 X -0.00434592 130.1 NM Y 0.00707178 Z 0.02794639 ----------------------------------------------------------------------------- ( 1)-->( 93) 76967.7 CM-1 0.00011 X -0.04706829 129.9 NM Y -0.02284476 Z -0.01970234 ----------------------------------------------------------------------------- ( 1)-->( 94) 77124.9 CM-1 0.00000 X -0.00442312 129.7 NM Y 0.00083948 Z -0.00788379 ----------------------------------------------------------------------------- ( 1)-->( 95) 77193.7 CM-1 0.01339 X 0.00139248 129.5 NM Y -0.25617917 Z 0.55017295 ----------------------------------------------------------------------------- ( 1)-->( 96) 77419.2 CM-1 0.05196 X 1.09451928 129.2 NM Y -0.31734636 Z 0.35558105 ----------------------------------------------------------------------------- ( 1)-->( 97) 77557.0 CM-1 0.00500 X -0.16427802 128.9 NM Y 0.30625421 Z -0.12694097 ----------------------------------------------------------------------------- ( 1)-->( 98) 77573.3 CM-1 0.00117 X -0.07701494 128.9 NM Y 0.05674215 Z -0.15083820 ----------------------------------------------------------------------------- ( 1)-->( 99) 77671.5 CM-1 0.00902 X 0.04178612 128.7 NM Y -0.32120253 Z 0.37630147 ----------------------------------------------------------------------------- ( 1)-->( 100) 77800.1 CM-1 0.00000 X -0.00344688 128.5 NM Y 0.00801153 Z -0.00573938 _____________________________________________________________________________ CONFIGURATION INTERACTION TRIPLETS GROUND STATE DEPRESSION AFTER CI. = -0.171046E-15 A.U. EIGENVALUES 1 0.0 2 21217.6 3 21290.7 4 21396.5 5 27849.5 6 28854.7 7 28979.7 8 30323.7 9 30391.8 10 30478.1 11 40496.8 12 40518.2 13 40679.8 14 40859.6 15 40912.4 16 40940.7 17 47319.3 18 47725.0 19 48811.1 20 49820.7 21 50904.7 22 51290.3 23 51310.7 24 51392.9 25 51542.7 26 51897.1 27 52144.1 28 53865.3 29 54544.2 30 54570.5 31 55352.7 32 56148.1 33 57156.6 34 57503.3 35 57646.2 36 58146.7 37 58156.6 38 58766.7 39 59122.5 40 59280.5 41 59485.0 42 59486.7 43 59560.8 44 63976.2 45 64914.2 46 65514.4 47 66000.4 48 66383.7 49 67778.1 50 68279.0 51 68298.8 52 68620.0 53 68794.0 54 68899.9 55 69026.9 56 69168.2 57 69278.1 58 69527.8 59 69604.6 60 69930.4 61 70153.6 62 70238.2 63 70667.4 64 70972.4 65 71024.5 66 71045.7 67 71122.3 68 71406.0 69 71583.8 70 72140.9 71 72231.3 72 72504.1 73 72905.0 74 72915.4 75 73125.1 76 73476.1 77 73514.3 78 73567.6 79 73591.2 80 73654.3 81 73659.5 82 73935.1 83 74053.6 84 74230.1 85 74504.4 86 74520.8 87 74538.6 88 74781.7 89 74829.1 90 74881.6 91 74944.2 92 75067.3 93 75325.9 94 75440.2 95 75500.1 96 75953.5 97 76065.3 98 76108.7 99 76202.6 100 76415.5 CI COMPONENTS WITH % CONTRIBUTIONS GT 0.10 CI VECTOR 1, IRREP = 1 A : 1.00000( 0, 0-> 0, 0(0)) CI VECTOR 2, IRREP = 1 A : 0.98845( 140, 0-> 143, 0(0)) CI VECTOR 3, IRREP = 1 A : -0.98583( 141, 0-> 144, 0(0)) CI VECTOR 4, IRREP = 1 A : 0.98104( 142, 0-> 145, 0(0)) CI VECTOR 5, IRREP = 1 A : -0.96211( 139, 0-> 145, 0(0)) CI VECTOR 6, IRREP = 1 A : 0.92633( 137, 0-> 143, 0(0)) CI VECTOR 7, IRREP = 1 A : -0.92478( 138, 0-> 144, 0(0)) CI VECTOR 8, IRREP = 1 A : -0.97391( 142, 0-> 149, 0(0)) CI VECTOR 9, IRREP = 1 A : -0.94124( 140, 0-> 146, 0(0)) CI VECTOR 10, IRREP = 1 A : 0.91872( 141, 0-> 147, 0(0)) 0.36028( 141, 0-> 150, 0(0)) CI VECTOR 11, IRREP = 1 A : -0.54322( 134, 0-> 144, 0(0)) -0.48788( 135, 0-> 144, 0(0)) 0.54832( 138, 0-> 147, 0(0)) CI VECTOR 12, IRREP = 1 A : 0.42032( 134, 0-> 145, 0(0)) -0.56950( 135, 0-> 145, 0(0)) -0.64945( 139, 0-> 149, 0(0)) CI VECTOR 13, IRREP = 1 A : -0.37513( 133, 0-> 143, 0(0)) 0.58488( 136, 0-> 143, 0(0)) -0.55935( 137, 0-> 146, 0(0)) CI VECTOR 14, IRREP = 1 A : -0.81346( 140, 0-> 148, 0(0)) -0.44425( 140, 0-> 161, 0(0)) CI VECTOR 15, IRREP = 1 A : -0.86165( 142, 0-> 151, 0(0)) -0.46438( 142, 0-> 163, 0(0)) CI VECTOR 16, IRREP = 1 A : 0.80953( 141, 0-> 150, 0(0)) -0.46220( 141, 0-> 162, 0(0)) CI VECTOR 17, IRREP = 1 A : -0.98405( 142, 0-> 144, 0(0)) CI VECTOR 18, IRREP = 1 A : 0.98738( 142, 0-> 143, 0(0)) CI VECTOR 19, IRREP = 1 A : -0.97636( 141, 0-> 145, 0(0)) CI VECTOR 20, IRREP = 1 A : 0.98019( 140, 0-> 145, 0(0)) CI VECTOR 21, IRREP = 1 A : 0.98663( 141, 0-> 143, 0(0)) CI VECTOR 22, IRREP = 1 A : -0.95446( 140, 0-> 152, 0(0)) CI VECTOR 23, IRREP = 1 A : 0.95552( 142, 0-> 154, 0(0)) CI VECTOR 24, IRREP = 1 A : -0.95310( 141, 0-> 153, 0(0)) CI VECTOR 25, IRREP = 1 A : 0.98072( 140, 0-> 144, 0(0)) CI VECTOR 26, IRREP = 1 A : 0.97383( 139, 0-> 144, 0(0)) CI VECTOR 27, IRREP = 1 A : 0.98185( 139, 0-> 143, 0(0)) CI VECTOR 28, IRREP = 1 A : 0.93095( 139, 0-> 151, 0(0)) CI VECTOR 29, IRREP = 1 A : 0.31714( 137, 0-> 146, 0(0)) -0.83237( 137, 0-> 148, 0(0)) CI VECTOR 30, IRREP = 1 A : -0.38086( 138, 0-> 147, 0(0)) 0.80718( 138, 0-> 150, 0(0)) CI VECTOR 31, IRREP = 1 A : -0.95255( 138, 0-> 145, 0(0)) CI VECTOR 32, IRREP = 1 A : 0.95395( 137, 0-> 145, 0(0)) CI VECTOR 33, IRREP = 1 A : -0.94713( 138, 0-> 143, 0(0)) CI VECTOR 34, IRREP = 1 A : 0.94700( 137, 0-> 144, 0(0)) CI VECTOR 35, IRREP = 1 A : 0.36131( 135, 0-> 151, 0(0)) -0.86343( 139, 0-> 154, 0(0)) CI VECTOR 36, IRREP = 1 A : 0.35325( 136, 0-> 148, 0(0)) 0.81391( 137, 0-> 152, 0(0)) CI VECTOR 37, IRREP = 1 A : -0.32359( 134, 0-> 150, 0(0)) 0.81119( 138, 0-> 153, 0(0)) CI VECTOR 38, IRREP = 1 A : 0.36193( 134, 0-> 145, 0(0)) -0.50642( 135, 0-> 145, 0(0)) 0.73428( 139, 0-> 149, 0(0)) CI VECTOR 39, IRREP = 1 A : -0.49791( 136, 0-> 143, 0(0)) -0.68957( 137, 0-> 146, 0(0)) CI VECTOR 40, IRREP = 1 A : -0.42512( 134, 0-> 144, 0(0)) -0.38545( 135, 0-> 144, 0(0)) -0.66800( 138, 0-> 147, 0(0)) -0.33695( 138, 0-> 150, 0(0)) CI VECTOR 41, IRREP = 1 A : 0.45246( 142, 0-> 151, 0(0)) -0.85100( 142, 0-> 163, 0(0)) CI VECTOR 42, IRREP = 1 A : 0.42842( 140, 0-> 148, 0(0)) -0.82545( 140, 0-> 161, 0(0)) CI VECTOR 43, IRREP = 1 A : -0.41778( 141, 0-> 150, 0(0)) -0.84953( 141, 0-> 162, 0(0)) CI VECTOR 44, IRREP = 1 A : 0.41784( 133, 0-> 144, 0(0)) CI VECTOR 45, IRREP = 1 A : -0.33469( 100, 0-> 143, 0(0)) -0.41117( 116, 0-> 143, 0(0)) CI VECTOR 46, IRREP = 1 A : 0.48997( 102, 0-> 145, 0(0)) 0.32647( 127, 0-> 145, 0(0)) CI VECTOR 47, IRREP = 1 A : 0.95764( 142, 0-> 147, 0(0)) CI VECTOR 48, IRREP = 1 A : 0.96800( 142, 0-> 146, 0(0)) CI VECTOR 49, IRREP = 1 A : 0.97544( 141, 0-> 149, 0(0)) CI VECTOR 50, IRREP = 1 A : 0.79359( 133, 0-> 143, 0(0)) 0.45523( 136, 0-> 143, 0(0)) CI VECTOR 51, IRREP = 1 A : -0.95704( 142, 0-> 150, 0(0)) CI VECTOR 52, IRREP = 1 A : -0.96618( 142, 0-> 148, 0(0)) CI VECTOR 53, IRREP = 1 A : -0.95853( 140, 0-> 149, 0(0)) CI VECTOR 54, IRREP = 1 A : -0.93863( 141, 0-> 151, 0(0)) CI VECTOR 55, IRREP = 1 A : -0.55749( 133, 0-> 144, 0(0)) -0.56978( 136, 0-> 144, 0(0)) CI VECTOR 56, IRREP = 1 A : 0.62049( 134, 0-> 147, 0(0)) 0.55907( 135, 0-> 147, 0(0)) CI VECTOR 57, IRREP = 1 A : 0.43731( 133, 0-> 146, 0(0)) -0.70756( 136, 0-> 146, 0(0)) CI VECTOR 58, IRREP = 1 A : 0.51743( 134, 0-> 149, 0(0)) -0.70967( 135, 0-> 149, 0(0)) CI VECTOR 59, IRREP = 1 A : 0.98021( 141, 0-> 146, 0(0)) CI VECTOR 60, IRREP = 1 A : -0.93455( 140, 0-> 151, 0(0)) -0.33318( 140, 0-> 154, 0(0)) CI VECTOR 61, IRREP = 1 A : 0.44812( 134, 0-> 144, 0(0)) -0.64218( 135, 0-> 144, 0(0)) -0.44344( 139, 0-> 147, 0(0)) CI VECTOR 62, IRREP = 1 A : 0.94963( 140, 0-> 147, 0(0)) CI VECTOR 63, IRREP = 1 A : 0.46843( 134, 0-> 143, 0(0)) -0.77030( 135, 0-> 143, 0(0)) CI VECTOR 64, IRREP = 1 A : -0.35286( 135, 0-> 144, 0(0)) 0.83446( 139, 0-> 147, 0(0)) CI VECTOR 65, IRREP = 1 A : 0.59708( 134, 0-> 145, 0(0)) 0.58677( 135, 0-> 145, 0(0)) 0.46893( 136, 0-> 145, 0(0)) CI VECTOR 66, IRREP = 1 A : -0.91499( 139, 0-> 146, 0(0)) CI VECTOR 67, IRREP = 1 A : -0.45882( 132, 0-> 145, 0(0)) 0.45991( 134, 0-> 145, 0(0)) -0.62575( 136, 0-> 145, 0(0)) CI VECTOR 68, IRREP = 1 A : -0.85630( 132, 0-> 143, 0(0)) CI VECTOR 69, IRREP = 1 A : 0.96850( 141, 0-> 148, 0(0)) CI VECTOR 70, IRREP = 1 A : 0.36560( 131, 0-> 145, 0(0)) -0.54905( 132, 0-> 145, 0(0)) -0.42669( 133, 0-> 145, 0(0)) 0.38286( 136, 0-> 145, 0(0)) CI VECTOR 71, IRREP = 1 A : -0.97167( 140, 0-> 150, 0(0)) CI VECTOR 72, IRREP = 1 A : 0.32200( 131, 0-> 144, 0(0)) 0.70295( 132, 0-> 144, 0(0)) CI VECTOR 73, IRREP = 1 A : 0.68785( 134, 0-> 143, 0(0)) 0.52619( 135, 0-> 143, 0(0)) CI VECTOR 74, IRREP = 1 A : -0.86565( 139, 0-> 163, 0(0)) CI VECTOR 75, IRREP = 1 A : 0.38732( 133, 0-> 155, 0(0)) -0.64321( 141, 0-> 155, 0(0)) -0.37005( 141, 0-> 156, 0(0)) CI VECTOR 76, IRREP = 1 A : 0.89754( 139, 0-> 150, 0(0)) CI VECTOR 77, IRREP = 1 A : 0.79678( 137, 0-> 161, 0(0)) CI VECTOR 78, IRREP = 1 A : 0.33434( 133, 0-> 144, 0(0)) -0.42557( 138, 0-> 162, 0(0)) CI VECTOR 79, IRREP = 1 A : 0.52976( 138, 0-> 162, 0(0)) CI VECTOR 80, IRREP = 1 A : -0.53001( 133, 0-> 144, 0(0)) 0.46210( 136, 0-> 144, 0(0)) -0.35510( 138, 0-> 162, 0(0)) CI VECTOR 81, IRREP = 1 A : -0.94808( 139, 0-> 148, 0(0)) CI VECTOR 82, IRREP = 1 A : -0.96722( 142, 0-> 153, 0(0)) CI VECTOR 83, IRREP = 1 A : -0.37290( 132, 0-> 155, 0(0)) 0.45718( 132, 0-> 156, 0(0)) -0.32265( 136, 0-> 155, 0(0)) CI VECTOR 84, IRREP = 1 A : 0.98524( 142, 0-> 152, 0(0)) CI VECTOR 85, IRREP = 1 A : 0.93648( 138, 0-> 149, 0(0)) CI VECTOR 86, IRREP = 1 A : 0.92989( 131, 0-> 143, 0(0)) CI VECTOR 87, IRREP = 1 A : 0.37369( 133, 0-> 155, 0(0)) 0.38209( 133, 0-> 156, 0(0)) 0.52181( 141, 0-> 155, 0(0)) CI VECTOR 88, IRREP = 1 A : -0.93479( 128, 0-> 145, 0(0)) CI VECTOR 89, IRREP = 1 A : -0.75484( 126, 0-> 144, 0(0)) CI VECTOR 90, IRREP = 1 A : 0.76248( 125, 0-> 143, 0(0)) 0.39155( 127, 0-> 143, 0(0)) CI VECTOR 91, IRREP = 1 A : -0.34682( 142, 0-> 155, 0(0)) -0.80745( 142, 0-> 157, 0(0)) CI VECTOR 92, IRREP = 1 A : -0.89235( 140, 0-> 155, 0(0)) CI VECTOR 93, IRREP = 1 A : 0.95188( 137, 0-> 149, 0(0)) CI VECTOR 94, IRREP = 1 A : 0.45903( 126, 0-> 144, 0(0)) 0.54400( 131, 0-> 144, 0(0)) -0.45813( 132, 0-> 144, 0(0)) CI VECTOR 95, IRREP = 1 A : 0.32662( 123, 0-> 143, 0(0)) CI VECTOR 96, IRREP = 1 A : 0.93153( 141, 0-> 154, 0(0)) CI VECTOR 97, IRREP = 1 A : -0.46216( 113, 0-> 145, 0(0)) 0.71642( 124, 0-> 145, 0(0)) CI VECTOR 98, IRREP = 1 A : 0.87631( 138, 0-> 151, 0(0)) CI VECTOR 99, IRREP = 1 A : -0.91122( 138, 0-> 146, 0(0)) CI VECTOR 100, IRREP = 1 A : -0.53483( 134, 0-> 150, 0(0)) -0.47753( 135, 0-> 150, 0(0)) -0.44483( 138, 0-> 153, 0(0)) ZIO file usage statistics Name Number Use-count Requested Used Unused Ratio PART_TRN 1 6496259 8570254 3034680 5535574 35.4% TRNDEN 2 4 87784 87784 0 100.0% MOMENTS 3 376 AOINTS 4 1274 480728 480446 282 99.9% SCF_DEN 7 83 DENSEXT 8 42 VEC_DEN 9 304 218620 218620 0 100.0% SCF_MAT 10 350 RUMER 11 10 DIIS 12 56 ------------------------------------------------------------ Total: 6498758 9357386 3821530 5535856 40.8% CPU TIME: 0 H 11 MIN 14.56 SEC; REAL TIME: 0 H 11 MIN 18 SEC ( 99.5%) End of run. Normal exit.