1Entering Gaussian System, Link 0=/usr/apps/g92/g92 Initial command: /usr/apps/g92/l1.exe /disk2/tmp/g92-26953.int-inp -scrdir /disk2/tmp 1Entering Link 1 = /usr/apps/g92/l1.exe PID= 26955. Copyright (c) 1992, Gaussian, Inc. All Rights Reserved. This work is based on the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213 The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213 Cite this work as: Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1992. ************************************* Gaussian 92: SGI-G92RevC 18-Jul-1992 9-Oct-1993 ************************************* %Chk=mcscf2 --------------------------------------------------------- #N CAS(5,6)/STO-3G opt guess=read pop=reg scf=direct test --------------------------------------------------------- 1/10=7,29=10000/1,3; 2/12=2/2; 3/25=1/1,2,3; 4/5=1,7=6,17=5,18=6/1,5; 5/5=2/10; 6/28=1/1; 7/29=1/1,2,3,16; 1/10=7/3(1); 99//99; 2//2; 3/25=1/1,2,3; 4/5=5,7=6,16=2,17=5,18=6/1; 5/5=2,23=1,38=4/10; 7//1,2,3,16; 1//3(-5); 3/25=1,39=1/1,3; 6/28=1/1; 99/9=1/99; ------------------------------------------------------------------ Dewarbenzene+. B1-State (CASSCF STO-3G State=2-B1 HF=-227.5424126) ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 2 X1 X2 X1 rxx X3 X1 1. X2 90. X4 X2 1. X1 90. X3 0. 0 C1 X1 rxc1 X3 acxx X4 180. 0 C2 X2 rxc1 X4 acxx X3 180. 0 C3 X1 rxc3 X2 90. X4 90. 0 C4 X2 rxc3 X1 90. X3 -90. 0 C5 X1 rxc3 X2 90. X4 -90. 0 C6 X2 rxc3 X1 90. X3 90. 0 H1 X1 rh1 X3 ah1 X4 180. 0 H2 X2 rh1 X4 ah1 X3 180. 0 H3 C3 rh3 C1 ah3 C2 -dh3 0 H4 C4 rh3 C2 ah3 C1 dh3 0 H5 C5 rh3 C1 ah3 C2 dh3 0 H6 C6 rh3 C2 ah3 C1 -dh3 0 Variables: rxx 1.38121 rxc1 0.9761 rxc3 1.17608 rh1 1.98865 rh3 1.09096 ah3 132.5771 dh3 184.02414 acxx 5.65209 ah1 22.17892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. 0Initialization pass. --------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rxx 1.3812 estimate D2E/DX2 ! ! rxc1 0.9761 estimate D2E/DX2 ! ! rxc3 1.1761 estimate D2E/DX2 ! ! rh1 1.9886 estimate D2E/DX2 ! ! rh3 1.091 estimate D2E/DX2 ! ! ah3 132.5771 estimate D2E/DX2 ! ! dh3 184.0241 estimate D2E/DX2 ! ! acxx 5.6521 estimate D2E/DX2 ! ! ah1 22.1789 estimate D2E/DX2 ! ------------------------------------------------------------------------ Initial trust radius is 3.000D-01. Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 X 1 1.381213( 1) 3 X 1 1.000000( 2) 2 90.000( 16) 4 X 2 1.000000( 3) 1 90.000( 17) 3 0.000( 30) 0 5 1 C 1 0.976102( 4) 3 5.652( 18) 4 180.000( 31) 0 6 2 C 2 0.976102( 5) 4 5.652( 19) 3 180.000( 32) 0 7 3 C 1 1.176078( 6) 2 90.000( 20) 4 90.000( 33) 0 8 4 C 2 1.176078( 7) 1 90.000( 21) 3 -90.000( 34) 0 9 5 C 1 1.176078( 8) 2 90.000( 22) 4 -90.000( 35) 0 10 6 C 2 1.176078( 9) 1 90.000( 23) 3 90.000( 36) 0 11 7 H 1 1.988648( 10) 3 22.179( 24) 4 180.000( 37) 0 12 8 H 2 1.988648( 11) 4 22.179( 25) 3 180.000( 38) 0 13 9 H 7 1.090958( 12) 5 132.577( 26) 6 -184.024( 39) 0 14 10 H 8 1.090958( 13) 6 132.577( 27) 5 184.024( 40) 0 15 11 H 9 1.090958( 14) 5 132.577( 28) 6 184.024( 41) 0 16 12 H 10 1.090958( 15) 6 132.577( 29) 5 -184.024( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 -1 0.000000 0.000000 1.381213 3 -1 1.000000 0.000000 0.000000 4 -1 1.000000 0.000000 1.381213 5 6 0.971356 0.000000 -0.096134 6 6 0.971356 0.000000 1.477347 7 6 0.000000 -1.176078 0.000000 8 6 0.000000 -1.176078 1.381213 9 6 0.000000 1.176078 0.000000 10 6 0.000000 1.176078 1.381213 11 1 1.841507 0.000000 -0.750715 12 1 1.841507 0.000000 2.131928 13 1 -0.544678 -1.747022 -0.753351 14 1 -0.544678 -1.747022 2.134564 15 1 -0.544678 1.747022 -0.753351 16 1 -0.544678 1.747022 2.134564 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 X 1.381213 0.000000 3 X 1.000000 1.705213 0.000000 4 X 1.705213 1.000000 1.381213 0.000000 5 C 0.976102 1.768075 0.100310 1.477625 0.000000 6 C 1.768075 0.976102 1.477625 0.100310 1.573481 7 C 1.176078 1.814086 1.543749 2.071451 1.528377 8 C 1.814086 1.176078 2.071451 1.543749 2.123499 9 C 1.176078 1.814086 1.543749 2.071451 1.528377 10 C 1.814086 1.176078 2.071451 1.543749 2.123499 11 H 1.988648 2.817137 1.127699 2.291997 1.088870 12 H 2.817137 1.988648 2.291997 1.127699 2.391949 13 H 1.978964 2.811606 2.450644 3.161405 2.404658 14 H 2.811606 1.978964 3.161405 2.450644 3.213481 15 H 1.978964 2.811606 2.450644 3.161405 2.404658 16 H 2.811606 1.978964 3.161405 2.450644 3.213481 6 7 8 9 10 6 C 0.000000 7 C 2.123499 0.000000 8 C 1.528377 1.381213 0.000000 9 C 2.123499 2.352156 2.727708 0.000000 10 C 1.528377 2.727708 2.352156 1.381213 0.000000 11 H 2.391949 2.310385 3.052773 2.310385 3.052773 12 H 1.088870 3.052773 2.310385 3.052773 2.310385 13 H 3.213481 1.090958 2.275745 3.067365 3.660267 14 H 2.404658 2.275745 1.090958 3.660267 3.067365 15 H 3.213481 3.067365 3.660267 1.090958 2.275745 16 H 2.404658 3.660267 3.067365 2.275745 1.090958 11 12 13 14 15 11 H 0.000000 12 H 2.882642 0.000000 13 H 2.957359 4.131682 0.000000 14 H 4.131682 2.957359 2.887916 0.000000 15 H 2.957359 4.131682 3.494044 4.533035 0.000000 16 H 4.131682 2.957359 4.533035 3.494044 2.887916 16 16 H 0.000000 Interatomic angles: X2-X1-X3= 90. X1-X2-X4= 90. X2-X1-C5= 95.6521 X3-X1-C5= 5.6521 X1-X2-C6= 95.6521 X4-X2-C6= 5.6521 X2-X1-C7= 90. X3-X1-C7= 90. C5-X1-C7= 90. X1-X2-C8= 90. X4-X2-C8= 90. C6-X2-C8= 90. X2-X1-C9= 90. X3-X1-C9= 90. C5-X1-C9= 90. C7-X1-C9=180. X1-X2-C10= 90. X4-X2-C10= 90. C6-X2-C10= 90. C8-X2-C10=180. X2-X1-H11=112.1789 X3-X1-H11= 22.1789 C5-X1-H11= 16.5268 C7-X1-H11= 90. C9-X1-H11= 90. X1-X2-H12=112.1789 X4-X2-H12= 22.1789 C6-X2-H12= 16.5268 C8-X2-H12= 90. C10-X2-H12= 90. X1-C7-H13=121.5567 X2-C8-H14=121.5567 X1-C9-H15=121.5567 X2-C10-H16=121.5567 STOICHIOMETRY C6H6(1+,2) FRAMEWORK GROUP C2V[SGV(C2H2),X(C4H4)] DEG. OF FREEDOM 9 FULL POINT GROUP C2V NOP 4 LARGEST ABELIAN SUBGROUP C2V NOP 4 LARGEST CONCISE ABELIAN SUBGROUP C2V NOP 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 -0.786741 0.658009 2 6 0.000000 0.786741 0.658009 3 6 -1.176078 -0.690607 -0.313347 4 6 -1.176078 0.690607 -0.313347 5 6 1.176078 -0.690607 -0.313347 6 6 1.176078 0.690607 -0.313347 7 1 0.000000 -1.441321 1.528160 8 1 0.000000 1.441321 1.528160 9 1 -1.747022 -1.443958 -0.858025 10 1 -1.747022 1.443958 -0.858025 11 1 1.747022 -1.443958 -0.858025 12 1 1.747022 1.443958 -0.858025 ---------------------------------------------------------- Rotational constants (GHZ): 6.9118033 4.9804243 3.9165669 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: STO-3G (S, S=P, 5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions 108 primitive gaussians 21 alpha electrons 20 beta electrons nuclear repulsion energy 210.1255188590 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.730D-01 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the checkpoint file: mcscf2.chk Guess basis functions will be translated to current atomic coordinates. INITIAL GUESS ORBITAL SYMMETRIES. OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Alpha deviation from unit magnitude is 4.44D-16 for orbital 13. Alpha deviation from orthogonality is 4.16D-16 for orbitals 36 15. Truncation Level= 99999 a= 2 b= 1 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 5 BOTTOM WEIGHT= 9 TOP WEIGHT= 26 PRIMARY BASIS FUNCTION= 1 2 3 1 2 2 SYMMETRY TYPE = 0 1 2 4 1 2 3 SYMMETRY TYPE = 0 1 2 3 1 3 4 SYMMETRY TYPE = 0 1 2 5 1 2 5 SYMMETRY TYPE = 0 1 2 4 1 3 6 SYMMETRY TYPE = 0 1 2 3 2 3 7 SYMMETRY TYPE = 0 1 2 3 1 4 8 SYMMETRY TYPE = 0 1 2 6 1 2 9 SYMMETRY TYPE = 0 1 2 5 1 3 10 SYMMETRY TYPE = 0 1 3 4 1 3 11 SYMMETRY TYPE = 0 1 2 4 2 3 12 SYMMETRY TYPE = 0 1 2 4 1 4 13 SYMMETRY TYPE = 0 1 2 3 2 4 14 SYMMETRY TYPE = 0 1 2 3 1 5 15 SYMMETRY TYPE = 0 1 2 6 1 3 16 SYMMETRY TYPE = 0 1 3 5 1 3 17 SYMMETRY TYPE = 0 1 2 5 2 3 18 SYMMETRY TYPE = 0 1 2 5 1 4 19 SYMMETRY TYPE = 0 1 3 4 2 3 20 SYMMETRY TYPE = 0 1 3 4 1 4 21 SYMMETRY TYPE = 0 1 2 4 2 4 22 SYMMETRY TYPE = 0 1 2 4 1 5 23 SYMMETRY TYPE = 0 1 2 3 3 4 24 SYMMETRY TYPE = 0 1 2 3 2 5 25 SYMMETRY TYPE = 0 1 2 3 1 6 26 SYMMETRY TYPE = 0 1 3 6 1 3 27 SYMMETRY TYPE = 0 1 2 6 2 3 28 SYMMETRY TYPE = 0 1 2 6 1 4 29 SYMMETRY TYPE = 0 1 3 5 2 3 30 SYMMETRY TYPE = 0 1 3 5 1 4 31 SYMMETRY TYPE = 0 1 2 5 2 4 32 SYMMETRY TYPE = 0 1 2 5 1 5 33 SYMMETRY TYPE = 0 2 3 4 2 3 34 SYMMETRY TYPE = 0 1 3 4 2 4 35 SYMMETRY TYPE = 0 1 3 4 1 5 36 SYMMETRY TYPE = 0 1 2 4 3 4 37 SYMMETRY TYPE = 0 1 2 4 2 5 38 SYMMETRY TYPE = 0 1 2 4 1 6 39 SYMMETRY TYPE = 0 1 2 3 3 5 40 SYMMETRY TYPE = 0 1 2 3 2 6 41 SYMMETRY TYPE = 0 1 3 6 2 3 42 SYMMETRY TYPE = 0 1 3 6 1 4 43 SYMMETRY TYPE = 0 1 2 6 2 4 44 SYMMETRY TYPE = 0 1 2 6 1 5 45 SYMMETRY TYPE = 0 2 3 5 2 3 46 SYMMETRY TYPE = 0 1 3 5 2 4 47 SYMMETRY TYPE = 0 1 4 5 1 4 48 SYMMETRY TYPE = 0 1 3 5 1 5 49 SYMMETRY TYPE = 0 1 2 5 3 4 50 SYMMETRY TYPE = 0 1 2 5 2 5 51 SYMMETRY TYPE = 0 1 2 5 1 6 52 SYMMETRY TYPE = 0 2 3 4 2 4 53 SYMMETRY TYPE = 0 1 3 4 3 4 54 SYMMETRY TYPE = 0 1 3 4 2 5 55 SYMMETRY TYPE = 0 1 3 4 1 6 56 SYMMETRY TYPE = 0 1 2 4 3 5 57 SYMMETRY TYPE = 0 1 2 4 2 6 58 SYMMETRY TYPE = 0 1 2 3 4 5 59 SYMMETRY TYPE = 0 1 2 3 3 6 60 SYMMETRY TYPE = 0 2 3 6 2 3 61 SYMMETRY TYPE = 0 1 3 6 2 4 62 SYMMETRY TYPE = 0 1 4 6 1 4 63 SYMMETRY TYPE = 0 1 3 6 1 5 64 SYMMETRY TYPE = 0 1 2 6 3 4 65 SYMMETRY TYPE = 0 1 2 6 2 5 66 SYMMETRY TYPE = 0 1 2 6 1 6 67 SYMMETRY TYPE = 0 2 3 5 2 4 68 SYMMETRY TYPE = 0 1 4 5 2 4 69 SYMMETRY TYPE = 0 1 3 5 3 4 70 SYMMETRY TYPE = 0 1 3 5 2 5 71 SYMMETRY TYPE = 0 1 4 5 1 5 72 SYMMETRY TYPE = 0 1 3 5 1 6 73 SYMMETRY TYPE = 0 1 2 5 3 5 74 SYMMETRY TYPE = 0 1 2 5 2 6 75 SYMMETRY TYPE = 0 2 3 4 3 4 76 SYMMETRY TYPE = 0 2 3 4 2 5 77 SYMMETRY TYPE = 0 1 3 4 3 5 78 SYMMETRY TYPE = 0 1 3 4 2 6 79 SYMMETRY TYPE = 0 1 2 4 4 5 80 SYMMETRY TYPE = 0 1 2 4 3 6 81 SYMMETRY TYPE = 0 1 2 3 4 6 82 SYMMETRY TYPE = 0 2 3 6 2 4 83 SYMMETRY TYPE = 0 1 4 6 2 4 84 SYMMETRY TYPE = 0 1 3 6 3 4 85 SYMMETRY TYPE = 0 1 3 6 2 5 86 SYMMETRY TYPE = 0 1 4 6 1 5 87 SYMMETRY TYPE = 0 1 3 6 1 6 88 SYMMETRY TYPE = 0 1 2 6 3 5 89 SYMMETRY TYPE = 0 1 2 6 2 6 90 SYMMETRY TYPE = 0 2 4 5 2 4 91 SYMMETRY TYPE = 0 2 3 5 3 4 92 SYMMETRY TYPE = 0 2 3 5 2 5 93 SYMMETRY TYPE = 0 1 4 5 3 4 94 SYMMETRY TYPE = 0 1 4 5 2 5 95 SYMMETRY TYPE = 0 1 3 5 3 5 96 SYMMETRY TYPE = 0 1 3 5 2 6 97 SYMMETRY TYPE = 0 1 4 5 1 6 98 SYMMETRY TYPE = 0 1 2 5 4 5 99 SYMMETRY TYPE = 0 1 2 5 3 6 100 SYMMETRY TYPE = 0 2 3 4 3 5 101 SYMMETRY TYPE = 0 2 3 4 2 6 102 SYMMETRY TYPE = 0 1 3 4 4 5 103 SYMMETRY TYPE = 0 1 3 4 3 6 104 SYMMETRY TYPE = 0 1 2 4 4 6 105 SYMMETRY TYPE = 0 1 2 3 5 6 106 SYMMETRY TYPE = 0 2 4 6 2 4 107 SYMMETRY TYPE = 0 2 3 6 3 4 108 SYMMETRY TYPE = 0 2 3 6 2 5 109 SYMMETRY TYPE = 0 1 4 6 3 4 110 SYMMETRY TYPE = 0 1 4 6 2 5 111 SYMMETRY TYPE = 0 1 3 6 3 5 112 SYMMETRY TYPE = 0 1 3 6 2 6 113 SYMMETRY TYPE = 0 1 5 6 1 5 114 SYMMETRY TYPE = 0 1 4 6 1 6 115 SYMMETRY TYPE = 0 1 2 6 4 5 116 SYMMETRY TYPE = 0 1 2 6 3 6 117 SYMMETRY TYPE = 0 2 4 5 3 4 118 SYMMETRY TYPE = 0 2 4 5 2 5 119 SYMMETRY TYPE = 0 2 3 5 3 5 120 SYMMETRY TYPE = 0 2 3 5 2 6 121 SYMMETRY TYPE = 0 1 4 5 3 5 122 SYMMETRY TYPE = 0 1 4 5 2 6 123 SYMMETRY TYPE = 0 1 3 5 4 5 124 SYMMETRY TYPE = 0 1 3 5 3 6 125 SYMMETRY TYPE = 0 1 2 5 4 6 126 SYMMETRY TYPE = 0 2 3 4 4 5 127 SYMMETRY TYPE = 0 2 3 4 3 6 128 SYMMETRY TYPE = 0 1 3 4 4 6 129 SYMMETRY TYPE = 0 1 2 4 5 6 130 SYMMETRY TYPE = 0 2 4 6 3 4 131 SYMMETRY TYPE = 0 2 4 6 2 5 132 SYMMETRY TYPE = 0 2 3 6 3 5 133 SYMMETRY TYPE = 0 2 3 6 2 6 134 SYMMETRY TYPE = 0 1 4 6 3 5 135 SYMMETRY TYPE = 0 1 5 6 2 5 136 SYMMETRY TYPE = 0 1 4 6 2 6 137 SYMMETRY TYPE = 0 1 3 6 4 5 138 SYMMETRY TYPE = 0 1 3 6 3 6 139 SYMMETRY TYPE = 0 1 5 6 1 6 140 SYMMETRY TYPE = 0 1 2 6 4 6 141 SYMMETRY TYPE = 0 3 4 5 3 4 142 SYMMETRY TYPE = 0 2 4 5 3 5 143 SYMMETRY TYPE = 0 2 4 5 2 6 144 SYMMETRY TYPE = 0 2 3 5 4 5 145 SYMMETRY TYPE = 0 2 3 5 3 6 146 SYMMETRY TYPE = 0 1 4 5 4 5 147 SYMMETRY TYPE = 0 1 4 5 3 6 148 SYMMETRY TYPE = 0 1 3 5 4 6 149 SYMMETRY TYPE = 0 1 2 5 5 6 150 SYMMETRY TYPE = 0 2 3 4 4 6 151 SYMMETRY TYPE = 0 1 3 4 5 6 152 SYMMETRY TYPE = 0 3 4 6 3 4 153 SYMMETRY TYPE = 0 2 4 6 3 5 154 SYMMETRY TYPE = 0 2 5 6 2 5 155 SYMMETRY TYPE = 0 2 4 6 2 6 156 SYMMETRY TYPE = 0 2 3 6 4 5 157 SYMMETRY TYPE = 0 2 3 6 3 6 158 SYMMETRY TYPE = 0 1 5 6 3 5 159 SYMMETRY TYPE = 0 1 4 6 4 5 160 SYMMETRY TYPE = 0 1 4 6 3 6 161 SYMMETRY TYPE = 0 1 5 6 2 6 162 SYMMETRY TYPE = 0 1 3 6 4 6 163 SYMMETRY TYPE = 0 1 2 6 5 6 164 SYMMETRY TYPE = 0 3 4 5 3 5 165 SYMMETRY TYPE = 0 2 4 5 4 5 166 SYMMETRY TYPE = 0 2 4 5 3 6 167 SYMMETRY TYPE = 0 2 3 5 4 6 168 SYMMETRY TYPE = 0 1 4 5 4 6 169 SYMMETRY TYPE = 0 1 3 5 5 6 170 SYMMETRY TYPE = 0 2 3 4 5 6 171 SYMMETRY TYPE = 0 3 4 6 3 5 172 SYMMETRY TYPE = 0 2 5 6 3 5 173 SYMMETRY TYPE = 0 2 4 6 4 5 174 SYMMETRY TYPE = 0 2 4 6 3 6 175 SYMMETRY TYPE = 0 2 5 6 2 6 176 SYMMETRY TYPE = 0 2 3 6 4 6 177 SYMMETRY TYPE = 0 1 5 6 4 5 178 SYMMETRY TYPE = 0 1 5 6 3 6 179 SYMMETRY TYPE = 0 1 4 6 4 6 180 SYMMETRY TYPE = 0 1 3 6 5 6 181 SYMMETRY TYPE = 0 3 4 5 4 5 182 SYMMETRY TYPE = 0 3 4 5 3 6 183 SYMMETRY TYPE = 0 2 4 5 4 6 184 SYMMETRY TYPE = 0 2 3 5 5 6 185 SYMMETRY TYPE = 0 1 4 5 5 6 186 SYMMETRY TYPE = 0 3 5 6 3 5 187 SYMMETRY TYPE = 0 3 4 6 4 5 188 SYMMETRY TYPE = 0 3 4 6 3 6 189 SYMMETRY TYPE = 0 2 5 6 4 5 190 SYMMETRY TYPE = 0 2 5 6 3 6 191 SYMMETRY TYPE = 0 2 4 6 4 6 192 SYMMETRY TYPE = 0 2 3 6 5 6 193 SYMMETRY TYPE = 0 1 5 6 4 6 194 SYMMETRY TYPE = 0 1 4 6 5 6 195 SYMMETRY TYPE = 0 3 4 5 4 6 196 SYMMETRY TYPE = 0 2 4 5 5 6 197 SYMMETRY TYPE = 0 3 5 6 4 5 198 SYMMETRY TYPE = 0 3 5 6 3 6 199 SYMMETRY TYPE = 0 3 4 6 4 6 200 SYMMETRY TYPE = 0 2 5 6 4 6 201 SYMMETRY TYPE = 0 2 4 6 5 6 202 SYMMETRY TYPE = 0 1 5 6 5 6 203 SYMMETRY TYPE = 0 3 4 5 5 6 204 SYMMETRY TYPE = 0 4 5 6 4 5 205 SYMMETRY TYPE = 0 3 5 6 4 6 206 SYMMETRY TYPE = 0 3 4 6 5 6 207 SYMMETRY TYPE = 0 2 5 6 5 6 208 SYMMETRY TYPE = 0 4 5 6 4 6 209 SYMMETRY TYPE = 0 3 5 6 5 6 210 SYMMETRY TYPE = 0 4 5 6 5 6 NO OF BASIS FUNCTIONS = 210 NO TO BE DELETED = 0 NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 210 TERTIARY SPACE = 210 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 5 NO. OF WEIGHTS = 18 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 61746 LenMCI= 49239. ENTER MCSCF PROGRAM NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 0.00000001 Memory needed for INCORE Integr.: 484255 In this calculation Integrals are Kept in Core Integral file not found: evaluate integrals MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. 2ND ORD PT ENERGY CV -0.002517 CU -0.000003 UV -0.000861 TOTAL -227.581715 ITN= 1 MaxIt= 64 E= -227.5783337801 DE=-2.28D+02 Acc= 1.00D-08 ITN= 2 MaxIt= 64 E= -227.5827538943 DE=-4.42D-03 Acc= 1.00D-08 ITN= 3 MaxIt= 64 E= -227.5831580846 DE=-4.04D-04 Acc= 1.00D-08 ITN= 4 MaxIt= 64 E= -227.5832801087 DE=-1.22D-04 Acc= 1.00D-08 ITN= 5 MaxIt= 64 E= -227.5833243327 DE=-4.42D-05 Acc= 1.00D-08 ITN= 6 MaxIt= 64 E= -227.5833410899 DE=-1.68D-05 Acc= 1.00D-08 ITN= 7 MaxIt= 64 E= -227.5833476196 DE=-6.53D-06 Acc= 1.00D-08 ITN= 8 MaxIt= 64 E= -227.5833502264 DE=-2.61D-06 Acc= 1.00D-08 ITN= 9 MaxIt= 64 E= -227.5833512873 DE=-1.06D-06 Acc= 1.00D-08 ITN= 10 MaxIt= 64 E= -227.5833517270 DE=-4.40D-07 Acc= 1.00D-08 ITN= 11 MaxIt= 64 E= -227.5833519126 DE=-1.86D-07 Acc= 1.00D-08 ITN= 12 MaxIt= 64 E= -227.5833519921 DE=-7.95D-08 Acc= 1.00D-08 ITN= 13 MaxIt= 64 E= -227.5833520265 DE=-3.45D-08 Acc= 1.00D-08 ITN= 14 MaxIt= 64 E= -227.5833520416 DE=-1.50D-08 Acc= 1.00D-08 ITN= 15 MaxIt= 64 E= -227.5833520482 DE=-6.68D-09 Acc= 1.00D-08 ... DO AN EXTRA-ITERATION FOR FINAL PRINTING ( 1) EIGENVALUE -0.22758335E+03 ( 1)-0.9616634 ( 20)-0.1395084 ( 22) 0.1378163 ( 18) 0.1061188 ( 48)-0.0873367 ( 23)-0.0817637 ( 19) 0.0655959 ( 78)-0.0405564 ( 133)-0.0346506 ( 26) 0.0327243 ( 74) 0.0300933 ( 52)-0.0237374 ( 61)-0.0167459 ( 94) 0.0158577 ( 98)-0.0116872 ( 100) 0.0100764 ( 92)-0.0092869 ( 168)-0.0091139 ( 102) 0.0087334 ( 87)-0.0081099 ( 81)-0.0078836 ( 199)-0.0060648 ( 181)-0.0055451 ( 64) 0.0053074 ( 8)-0.0051657 ( 201) 0.0051291 ( 113)-0.0050423 ( 91) 0.0049840 ( 200) 0.0043952 ( 62)-0.0042781 ( 60) 0.0040664 ( 93)-0.0040601 ( 65) 0.0033769 ( 209)-0.0031502 ( 24)-0.0031345 ( 80)-0.0030516 ( 152)-0.0026295 ( 167) 0.0025344 ( 124) 0.0025298 ( 166) 0.0022905 ( 156) 0.0014988 ( 178)-0.0013410 ( 154)-0.0007414 ( 153) 0.0007347 ( 136) 0.0006870 ( 111)-0.0005938 ( 204) 0.0005350 ( 170) 0.0003556 ( 140)-0.0002477 ( 180) 0.0001815 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198121D+01 2 0.000000D+00 0.189908D+01 3 0.000000D+00 0.000000D+00 0.980456D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.844326D-01 5 0.217737D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.478902D-01 6 0.000000D+00 0.000000D+00 -0.810968D-06 0.000000D+00 0.000000D+00 6 6 0.693414D-02 MCSCF converged. Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** ORBITAL SYMMETRIES. OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (B2) THE ELECTRONIC STATE IS 2-B1. Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 Molecular Orbital Coefficients 1 2 3 4 5 (B1) (A1) (A2) (B2) (B2) EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.00000 -0.00727 0.00000 -0.00332 0.70118 2 2S 0.00000 -0.00531 0.00000 -0.00582 0.02926 3 2PX 0.00327 0.00000 0.00424 0.00000 0.00000 4 2PY 0.00000 0.00003 0.00000 0.00003 0.00389 5 2PZ 0.00000 0.00271 0.00000 0.00245 -0.00125 6 2 C 1S 0.00000 -0.00727 0.00000 0.00332 -0.70118 7 2S 0.00000 -0.00531 0.00000 0.00582 -0.02926 8 2PX 0.00327 0.00000 -0.00424 0.00000 0.00000 9 2PY 0.00000 -0.00003 0.00000 0.00003 0.00389 10 2PZ 0.00000 0.00271 0.00000 -0.00245 0.00125 11 3 C 1S 0.49620 0.49637 0.49610 0.49609 0.00294 12 2S 0.01410 0.01357 0.02064 0.02063 -0.00431 13 2PX 0.00103 0.00061 0.00026 0.00016 -0.00232 14 2PY -0.00075 -0.00072 0.00363 0.00348 0.00035 15 2PZ 0.00015 0.00005 -0.00072 0.00027 -0.00200 16 4 C 1S 0.49620 0.49637 -0.49610 -0.49609 -0.00294 17 2S 0.01410 0.01357 -0.02064 -0.02063 0.00431 18 2PX 0.00103 0.00061 -0.00026 -0.00016 0.00232 19 2PY 0.00075 0.00072 0.00363 0.00348 0.00035 20 2PZ 0.00015 0.00005 0.00072 -0.00027 0.00200 21 5 C 1S -0.49620 0.49637 -0.49610 0.49609 0.00294 22 2S -0.01410 0.01357 -0.02064 0.02063 -0.00431 23 2PX 0.00103 -0.00061 0.00026 -0.00016 0.00232 24 2PY 0.00075 -0.00072 -0.00363 0.00348 0.00035 25 2PZ -0.00015 0.00005 0.00072 0.00027 -0.00200 26 6 C 1S -0.49620 0.49637 0.49610 -0.49609 -0.00294 27 2S -0.01410 0.01357 0.02064 -0.02063 0.00431 28 2PX 0.00103 -0.00061 -0.00026 0.00016 -0.00232 29 2PY -0.00075 0.00072 -0.00363 0.00348 0.00035 30 2PZ 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0.07942 0.02266 0.06021 12 2S -0.03314 0.02065 -0.25171 -0.10722 -0.18260 13 2PX -0.06718 0.18575 -0.25923 -0.03833 -0.25485 14 2PY 0.02507 -0.10133 0.12316 -0.02634 0.07873 15 2PZ -0.04907 0.12052 -0.33280 -0.07034 -0.17028 16 4 C 1S -0.00743 0.03732 -0.02601 0.02635 -0.01349 17 2S 0.03708 -0.14494 0.12621 -0.13232 0.06304 18 2PX 0.01508 -0.07502 0.02483 -0.05648 0.03441 19 2PY -0.02252 0.10868 -0.06984 0.02277 -0.06347 20 2PZ 0.01519 -0.07490 0.04451 -0.06238 -0.03956 21 5 C 1S 0.01413 -0.03122 -0.07942 0.02266 0.06021 22 2S -0.03314 0.02065 0.25171 -0.10722 -0.18260 23 2PX 0.06718 -0.18575 -0.25923 0.03833 0.25485 24 2PY 0.02507 -0.10133 -0.12316 -0.02634 0.07873 25 2PZ -0.04907 0.12052 0.33280 -0.07034 -0.17028 26 6 C 1S -0.00743 0.03732 0.02601 0.02635 -0.01349 27 2S 0.03708 -0.14494 -0.12621 -0.13232 0.06304 28 2PX -0.01508 0.07502 0.02483 0.05648 -0.03441 29 2PY -0.02252 0.10868 0.06984 0.02277 -0.06347 30 2PZ 0.01519 -0.07490 -0.04451 -0.06238 -0.03956 31 7 H 1S -0.11103 0.29018 0.00000 -0.32303 0.41967 32 8 H 1S 0.01068 -0.03345 0.00000 -0.08489 -0.06557 33 9 H 1S 0.01407 -0.04172 0.08591 0.07960 0.07338 34 10 H 1S -0.02327 0.10111 -0.08325 0.08001 -0.03674 35 11 H 1S 0.01407 -0.04172 -0.08591 0.07960 0.07338 36 12 H 1S -0.02327 0.10111 0.08325 0.08001 -0.03674 6 7 8 9 10 6 2 C 1S 2.07026 7 2S -0.23448 0.94166 8 2PX 0.00000 0.00000 0.59768 9 2PY 0.00308 -0.04312 0.00000 0.69100 10 2PZ -0.01310 0.03906 0.00000 0.02833 0.64653 11 3 C 1S -0.00743 0.03732 -0.02601 -0.02635 -0.01349 12 2S 0.03708 -0.14494 0.12621 0.13232 0.06304 13 2PX 0.01508 -0.07502 0.02483 0.05648 0.03441 14 2PY 0.02252 -0.10868 0.06984 0.02277 0.06347 15 2PZ 0.01519 -0.07490 0.04451 0.06238 -0.03956 16 4 C 1S 0.01413 -0.03122 0.07942 -0.02266 0.06021 17 2S -0.03314 0.02065 -0.25171 0.10722 -0.18260 18 2PX -0.06718 0.18575 -0.25923 0.03833 -0.25485 19 2PY -0.02507 0.10133 -0.12316 -0.02634 -0.07873 20 2PZ -0.04907 0.12052 -0.33280 0.07034 -0.17028 21 5 C 1S -0.00743 0.03732 0.02601 -0.02635 -0.01349 22 2S 0.03708 -0.14494 -0.12621 0.13232 0.06304 23 2PX -0.01508 0.07502 0.02483 -0.05648 -0.03441 24 2PY 0.02252 -0.10868 -0.06984 0.02277 0.06347 25 2PZ 0.01519 -0.07490 -0.04451 0.06238 -0.03956 26 6 C 1S 0.01413 -0.03122 -0.07942 -0.02266 0.06021 27 2S -0.03314 0.02065 0.25171 0.10722 -0.18260 28 2PX 0.06718 -0.18575 -0.25923 -0.03833 0.25485 29 2PY -0.02507 0.10133 0.12316 -0.02634 -0.07873 30 2PZ -0.04907 0.12052 0.33280 0.07034 -0.17028 31 7 H 1S 0.01068 -0.03345 0.00000 0.08489 -0.06557 32 8 H 1S -0.11103 0.29018 0.00000 0.32303 0.41967 33 9 H 1S -0.02327 0.10111 -0.08325 -0.08001 -0.03674 34 10 H 1S 0.01407 -0.04172 0.08591 -0.07960 0.07338 35 11 H 1S -0.02327 0.10111 0.08325 -0.08001 -0.03674 36 12 H 1S 0.01407 -0.04172 -0.08591 -0.07960 0.07338 11 12 13 14 15 11 3 C 1S 2.07540 12 2S -0.24570 0.95606 13 2PX 0.00282 0.00704 0.60861 14 2PY 0.00851 -0.05221 0.03320 0.64433 15 2PZ -0.00379 0.03907 0.02279 0.00044 0.70986 16 4 C 1S 0.02303 -0.05453 0.01790 -0.11169 0.01079 17 2S -0.05453 0.05047 -0.08147 0.28373 -0.05455 18 2PX 0.01790 -0.08147 0.21159 -0.04529 -0.26931 19 2PY 0.11169 -0.28373 0.04529 -0.48067 0.07715 20 2PZ 0.01079 -0.05455 -0.26931 -0.07715 0.31010 21 5 C 1S -0.00322 0.01343 0.01339 -0.00458 0.00491 22 2S 0.01343 -0.04987 -0.06707 0.02465 -0.01404 23 2PX -0.01339 0.06707 -0.02027 -0.01824 0.10531 24 2PY -0.00458 0.02465 0.01824 -0.01751 0.01854 25 2PZ 0.00491 -0.01404 -0.10531 0.01854 0.04619 26 6 C 1S 0.00115 -0.00883 0.01326 0.00303 -0.02240 27 2S -0.00883 0.05279 -0.04302 -0.00424 0.09834 28 2PX -0.01326 0.04302 0.03995 0.00248 0.04562 29 2PY -0.00303 0.00424 0.00248 0.01224 0.00405 30 2PZ -0.02240 0.09834 -0.04562 -0.00405 0.17432 31 7 H 1S 0.01508 -0.05689 -0.04106 0.05655 -0.08081 32 8 H 1S -0.01343 0.06205 0.07803 0.04547 -0.05093 33 9 H 1S -0.11303 0.30142 -0.26797 -0.35496 -0.26422 34 10 H 1S 0.01915 -0.05023 0.05693 -0.10310 0.06077 35 11 H 1S 0.00198 -0.00552 -0.01136 -0.00268 0.01501 36 12 H 1S 0.00559 -0.02839 -0.00130 0.00537 -0.03527 16 17 18 19 20 16 4 C 1S 2.07540 17 2S -0.24570 0.95606 18 2PX 0.00282 0.00704 0.60861 19 2PY -0.00851 0.05221 -0.03320 0.64433 20 2PZ -0.00379 0.03907 0.02279 -0.00044 0.70986 21 5 C 1S 0.00115 -0.00883 0.01326 -0.00303 -0.02240 22 2S -0.00883 0.05279 -0.04302 0.00424 0.09834 23 2PX -0.01326 0.04302 0.03995 -0.00248 0.04562 24 2PY 0.00303 -0.00424 -0.00248 0.01224 -0.00405 25 2PZ -0.02240 0.09834 -0.04562 0.00405 0.17432 26 6 C 1S -0.00322 0.01343 0.01339 0.00458 0.00491 27 2S 0.01343 -0.04987 -0.06707 -0.02465 -0.01404 28 2PX -0.01339 0.06707 -0.02027 0.01824 0.10531 29 2PY 0.00458 -0.02465 -0.01824 -0.01751 -0.01854 30 2PZ 0.00491 -0.01404 -0.10531 -0.01854 0.04619 31 7 H 1S -0.01343 0.06205 0.07803 -0.04547 -0.05093 32 8 H 1S 0.01508 -0.05689 -0.04106 -0.05655 -0.08081 33 9 H 1S 0.01915 -0.05023 0.05693 0.10310 0.06077 34 10 H 1S -0.11303 0.30142 -0.26797 0.35496 -0.26422 35 11 H 1S 0.00559 -0.02839 -0.00130 -0.00537 -0.03527 36 12 H 1S 0.00198 -0.00552 -0.01136 0.00268 0.01501 21 22 23 24 25 21 5 C 1S 2.07540 22 2S -0.24570 0.95606 23 2PX -0.00282 -0.00704 0.60861 24 2PY 0.00851 -0.05221 -0.03320 0.64433 25 2PZ -0.00379 0.03907 -0.02279 0.00044 0.70986 26 6 C 1S 0.02303 -0.05453 -0.01790 -0.11169 0.01079 27 2S -0.05453 0.05047 0.08147 0.28373 -0.05455 28 2PX -0.01790 0.08147 0.21159 0.04529 0.26931 29 2PY 0.11169 -0.28373 -0.04529 -0.48067 0.07715 30 2PZ 0.01079 -0.05455 0.26931 -0.07715 0.31010 31 7 H 1S 0.01508 -0.05689 0.04106 0.05655 -0.08081 32 8 H 1S -0.01343 0.06205 -0.07803 0.04547 -0.05093 33 9 H 1S 0.00198 -0.00552 0.01136 -0.00268 0.01501 34 10 H 1S 0.00559 -0.02839 0.00130 0.00537 -0.03527 35 11 H 1S -0.11303 0.30142 0.26797 -0.35496 -0.26422 36 12 H 1S 0.01915 -0.05023 -0.05693 -0.10310 0.06077 26 27 28 29 30 26 6 C 1S 2.07540 27 2S -0.24570 0.95606 28 2PX -0.00282 -0.00704 0.60861 29 2PY -0.00851 0.05221 0.03320 0.64433 30 2PZ -0.00379 0.03907 -0.02279 -0.00044 0.70986 31 7 H 1S -0.01343 0.06205 -0.07803 -0.04547 -0.05093 32 8 H 1S 0.01508 -0.05689 0.04106 -0.05655 -0.08081 33 9 H 1S 0.00559 -0.02839 0.00130 -0.00537 -0.03527 34 10 H 1S 0.00198 -0.00552 0.01136 0.00268 0.01501 35 11 H 1S 0.01915 -0.05023 -0.05693 0.10310 0.06077 36 12 H 1S -0.11303 0.30142 0.26797 0.35496 -0.26422 31 32 33 34 35 31 7 H 1S 0.51046 32 8 H 1S -0.01687 0.51046 33 9 H 1S -0.01499 -0.04965 0.49520 34 10 H 1S -0.04965 -0.01499 -0.02962 0.49520 35 11 H 1S -0.01499 -0.04965 0.00281 0.01629 0.49520 36 12 H 1S -0.04965 -0.01499 0.01629 0.00281 -0.02962 36 36 12 H 1S 0.49520 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07026 2 2S -0.05824 0.94166 3 2PX 0.00000 0.00000 0.59768 4 2PY 0.00000 0.00000 0.00000 0.69100 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64653 6 2 C 1S 0.00000 -0.00061 0.00000 -0.00361 0.00000 7 2S -0.00061 0.00418 0.00000 0.08664 0.00000 8 2PX 0.00000 0.00000 -0.01339 0.00000 0.00000 9 2PY -0.00361 0.08664 0.00000 0.17753 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00133 11 3 C 1S 0.00000 -0.00086 -0.00280 0.00007 -0.00175 12 2S -0.00091 0.00627 0.06599 -0.00230 0.03954 13 2PX -0.00237 0.04870 0.03072 -0.00090 0.06030 14 2PY -0.00007 0.00217 0.00288 -0.00437 0.00152 15 2PZ -0.00143 0.02610 0.07875 -0.00136 0.00467 16 4 C 1S 0.00000 0.00019 0.00015 0.00019 0.00006 17 2S 0.00019 -0.01604 -0.01053 -0.01387 -0.00434 18 2PX 0.00009 -0.00626 -0.00053 -0.00507 -0.00203 19 2PY 0.00016 -0.01139 -0.00626 -0.00143 -0.00470 20 2PZ 0.00007 -0.00516 -0.00263 -0.00462 -0.00005 21 5 C 1S 0.00000 -0.00086 -0.00280 0.00007 -0.00175 22 2S -0.00091 0.00627 0.06599 -0.00230 0.03954 23 2PX -0.00237 0.04870 0.03072 -0.00090 0.06030 24 2PY -0.00007 0.00217 0.00288 -0.00437 0.00152 25 2PZ -0.00143 0.02610 0.07875 -0.00136 0.00467 26 6 C 1S 0.00000 0.00019 0.00015 0.00019 0.00006 27 2S 0.00019 -0.01604 -0.01053 -0.01387 -0.00434 28 2PX 0.00009 -0.00626 -0.00053 -0.00507 -0.00203 29 2PY 0.00016 -0.01139 -0.00626 -0.00143 -0.00470 30 2PZ 0.00007 -0.00516 -0.00263 -0.00462 -0.00005 31 7 H 1S -0.00693 0.14260 0.00000 0.09082 0.15684 32 8 H 1S 0.00003 -0.00208 0.00000 -0.00671 -0.00202 33 9 H 1S 0.00004 -0.00253 -0.00518 -0.00181 -0.00384 34 10 H 1S 0.00000 0.00106 0.00076 0.00093 0.00029 35 11 H 1S 0.00004 -0.00253 -0.00518 -0.00181 -0.00384 36 12 H 1S 0.00000 0.00106 0.00076 0.00093 0.00029 6 7 8 9 10 6 2 C 1S 2.07026 7 2S -0.05824 0.94166 8 2PX 0.00000 0.00000 0.59768 9 2PY 0.00000 0.00000 0.00000 0.69100 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.64653 11 3 C 1S 0.00000 0.00019 0.00015 0.00019 0.00006 12 2S 0.00019 -0.01604 -0.01053 -0.01387 -0.00434 13 2PX 0.00009 -0.00626 -0.00053 -0.00507 -0.00203 14 2PY 0.00016 -0.01139 -0.00626 -0.00143 -0.00470 15 2PZ 0.00007 -0.00516 -0.00263 -0.00462 -0.00005 16 4 C 1S 0.00000 -0.00086 -0.00280 0.00007 -0.00175 17 2S -0.00091 0.00627 0.06599 -0.00230 0.03954 18 2PX -0.00237 0.04870 0.03072 -0.00090 0.06030 19 2PY -0.00007 0.00217 0.00288 -0.00437 0.00152 20 2PZ -0.00143 0.02610 0.07875 -0.00136 0.00467 21 5 C 1S 0.00000 0.00019 0.00015 0.00019 0.00006 22 2S 0.00019 -0.01604 -0.01053 -0.01387 -0.00434 23 2PX 0.00009 -0.00626 -0.00053 -0.00507 -0.00203 24 2PY 0.00016 -0.01139 -0.00626 -0.00143 -0.00470 25 2PZ 0.00007 -0.00516 -0.00263 -0.00462 -0.00005 26 6 C 1S 0.00000 -0.00086 -0.00280 0.00007 -0.00175 27 2S -0.00091 0.00627 0.06599 -0.00230 0.03954 28 2PX -0.00237 0.04870 0.03072 -0.00090 0.06030 29 2PY -0.00007 0.00217 0.00288 -0.00437 0.00152 30 2PZ -0.00143 0.02610 0.07875 -0.00136 0.00467 31 7 H 1S 0.00003 -0.00208 0.00000 -0.00671 -0.00202 32 8 H 1S -0.00693 0.14260 0.00000 0.09082 0.15684 33 9 H 1S 0.00000 0.00106 0.00076 0.00093 0.00029 34 10 H 1S 0.00004 -0.00253 -0.00518 -0.00181 -0.00384 35 11 H 1S 0.00000 0.00106 0.00076 0.00093 0.00029 36 12 H 1S 0.00004 -0.00253 -0.00518 -0.00181 -0.00384 11 12 13 14 15 11 3 C 1S 2.07540 12 2S -0.06102 0.95606 13 2PX 0.00000 0.00000 0.60861 14 2PY 0.00000 0.00000 0.00000 0.64433 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.70986 16 4 C 1S 0.00000 -0.00214 0.00000 -0.00726 0.00000 17 2S -0.00214 0.01888 0.00000 0.11198 0.00000 18 2PX 0.00000 0.00000 0.04663 0.00000 0.00000 19 2PY -0.00726 0.11198 0.00000 0.15787 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.06834 21 5 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000 22 2S 0.00003 -0.00350 -0.00681 0.00000 0.00000 23 2PX 0.00007 -0.00681 0.00270 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 -0.00052 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00138 26 6 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 27 2S 0.00000 0.00161 -0.00180 -0.00010 0.00000 28 2PX 0.00002 -0.00180 -0.00199 -0.00009 0.00000 29 2PY 0.00000 -0.00010 -0.00009 -0.00011 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00208 31 7 H 1S 0.00005 -0.00415 -0.00204 -0.00179 -0.00628 32 8 H 1S 0.00000 0.00095 0.00071 0.00075 -0.00073 33 9 H 1S -0.00702 0.14775 0.06549 0.11445 0.06160 34 10 H 1S 0.00008 -0.00391 -0.00148 -0.00999 -0.00150 35 11 H 1S 0.00000 -0.00008 -0.00025 0.00002 -0.00006 36 12 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003 16 17 18 19 20 16 4 C 1S 2.07540 17 2S -0.06102 0.95606 18 2PX 0.00000 0.00000 0.60861 19 2PY 0.00000 0.00000 0.00000 0.64433 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70986 21 5 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 22 2S 0.00000 0.00161 -0.00180 -0.00010 0.00000 23 2PX 0.00002 -0.00180 -0.00199 -0.00009 0.00000 24 2PY 0.00000 -0.00010 -0.00009 -0.00011 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00208 26 6 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000 27 2S 0.00003 -0.00350 -0.00681 0.00000 0.00000 28 2PX 0.00007 -0.00681 0.00270 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 -0.00052 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00138 31 7 H 1S 0.00000 0.00095 0.00071 0.00075 -0.00073 32 8 H 1S 0.00005 -0.00415 -0.00204 -0.00179 -0.00628 33 9 H 1S 0.00008 -0.00391 -0.00148 -0.00999 -0.00150 34 10 H 1S -0.00702 0.14775 0.06549 0.11445 0.06160 35 11 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003 36 12 H 1S 0.00000 -0.00008 -0.00025 0.00002 -0.00006 21 22 23 24 25 21 5 C 1S 2.07540 22 2S -0.06102 0.95606 23 2PX 0.00000 0.00000 0.60861 24 2PY 0.00000 0.00000 0.00000 0.64433 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.70986 26 6 C 1S 0.00000 -0.00214 0.00000 -0.00726 0.00000 27 2S -0.00214 0.01888 0.00000 0.11198 0.00000 28 2PX 0.00000 0.00000 0.04663 0.00000 0.00000 29 2PY -0.00726 0.11198 0.00000 0.15787 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.06834 31 7 H 1S 0.00005 -0.00415 -0.00204 -0.00179 -0.00628 32 8 H 1S 0.00000 0.00095 0.00071 0.00075 -0.00073 33 9 H 1S 0.00000 -0.00008 -0.00025 0.00002 -0.00006 34 10 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003 35 11 H 1S -0.00702 0.14775 0.06549 0.11445 0.06160 36 12 H 1S 0.00008 -0.00391 -0.00148 -0.00999 -0.00150 26 27 28 29 30 26 6 C 1S 2.07540 27 2S -0.06102 0.95606 28 2PX 0.00000 0.00000 0.60861 29 2PY 0.00000 0.00000 0.00000 0.64433 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.70986 31 7 H 1S 0.00000 0.00095 0.00071 0.00075 -0.00073 32 8 H 1S 0.00005 -0.00415 -0.00204 -0.00179 -0.00628 33 9 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003 34 10 H 1S 0.00000 -0.00008 -0.00025 0.00002 -0.00006 35 11 H 1S 0.00008 -0.00391 -0.00148 -0.00999 -0.00150 36 12 H 1S -0.00702 0.14775 0.06549 0.11445 0.06160 31 32 33 34 35 31 7 H 1S 0.51046 32 8 H 1S -0.00039 0.51046 33 9 H 1S -0.00030 -0.00006 0.49520 34 10 H 1S -0.00006 -0.00030 -0.00068 0.49520 35 11 H 1S -0.00030 -0.00006 0.00002 0.00001 0.49520 36 12 H 1S -0.00006 -0.00030 0.00001 0.00002 -0.00068 36 36 12 H 1S 0.49520 Gross orbital populations: 1 1 1 C 1S 1.99243 2 2S 1.19865 3 2PX 0.88692 4 2PY 0.96661 5 2PZ 0.97937 6 2 C 1S 1.99243 7 2S 1.19865 8 2PX 0.88692 9 2PY 0.96661 10 2PZ 0.97937 11 3 C 1S 1.99344 12 2S 1.21767 13 2PX 0.83243 14 2PY 0.98806 15 2PZ 0.92906 16 4 C 1S 1.99344 17 2S 1.21767 18 2PX 0.83243 19 2PY 0.98806 20 2PZ 0.92906 21 5 C 1S 1.99344 22 2S 1.21767 23 2PX 0.83243 24 2PY 0.98806 25 2PZ 0.92906 26 6 C 1S 1.99344 27 2S 1.21767 28 2PX 0.83243 29 2PY 0.98806 30 2PZ 0.92906 31 7 H 1S 0.85685 32 8 H 1S 0.85685 33 9 H 1S 0.84893 34 10 H 1S 0.84893 35 11 H 1S 0.84893 36 12 H 1S 0.84893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830667 0.331838 0.348562 -0.093819 0.348562 -0.093819 2 C 0.331838 4.830667 -0.093819 0.348562 -0.093819 0.348562 3 C 0.348562 -0.093819 4.872223 0.496878 -0.013350 -0.002358 4 C -0.093819 0.348562 0.496878 4.872223 -0.002358 -0.013350 5 C 0.348562 -0.093819 -0.013350 -0.002358 4.872223 0.496878 6 C -0.093819 0.348562 -0.002358 -0.013350 0.496878 4.872223 7 H 0.383325 -0.010784 -0.014200 0.001683 -0.014200 0.001683 8 H -0.010784 0.383325 0.001683 -0.014200 0.001683 -0.014200 9 H -0.013319 0.003040 0.382268 -0.016801 -0.000377 -0.000054 10 H 0.003040 -0.013319 -0.016801 0.382268 -0.000054 -0.000377 11 H -0.013319 0.003040 -0.000377 -0.000054 0.382268 -0.016801 12 H 0.003040 -0.013319 -0.000054 -0.000377 -0.016801 0.382268 7 8 9 10 11 12 1 C 0.383325 -0.010784 -0.013319 0.003040 -0.013319 0.003040 2 C -0.010784 0.383325 0.003040 -0.013319 0.003040 -0.013319 3 C -0.014200 0.001683 0.382268 -0.016801 -0.000377 -0.000054 4 C 0.001683 -0.014200 -0.016801 0.382268 -0.000054 -0.000377 5 C -0.014200 0.001683 -0.000377 -0.000054 0.382268 -0.016801 6 C 0.001683 -0.014200 -0.000054 -0.000377 -0.016801 0.382268 7 H 0.510463 -0.000393 -0.000300 -0.000063 -0.000300 -0.000063 8 H -0.000393 0.510463 -0.000063 -0.000300 -0.000063 -0.000300 9 H -0.000300 -0.000063 0.495199 -0.000683 0.000017 0.000007 10 H -0.000063 -0.000300 -0.000683 0.495199 0.000007 0.000017 11 H -0.000300 -0.000063 0.000017 0.000007 0.495199 -0.000683 12 H -0.000063 -0.000300 0.000007 0.000017 -0.000683 0.495199 Total atomic charges: 1 1 C -0.023971 2 C -0.023971 3 C 0.039346 4 C 0.039346 5 C 0.039346 6 C 0.039346 7 H 0.143149 8 H 0.143149 9 H 0.151065 10 H 0.151065 11 H 0.151065 12 H 0.151065 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.119178 2 C 0.119178 3 C 0.190411 4 C 0.190411 5 C 0.190411 6 C 0.190411 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 386.6426 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.0421 Tot= 1.0421 Quadrupole moment (Debye-Ang): XX= -24.0834 YY= -25.5424 ZZ= -28.8128 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2601 XYY= 0.0000 XXY= 0.0000 XXZ= -7.1182 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.9855 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -209.5195 YYYY= -154.4094 ZZZZ= -87.4046 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.9545 XXZZ= -49.2644 YYZZ= -31.9214 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.101255188590D+02 E-N= 1.093994932401D+04 KE= 1.787008069958D+03 Symmetry A1 KE= 7.746766523094D+01 Symmetry A2 KE= 3.685899635039D+01 Symmetry B1 KE= 4.045653776830D+01 Symmetry B2 KE= 7.043999373205D+01 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 5182 KCalc= 0 KAssym= 13286 TWLDRV: FMTGEN WAS CALLED 46039 TIMES. Compute integral first derivatives. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 ***** AXES RESTORED TO ORIGINAL SET ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002072112 0.000000000 0.003227707 2 6 0.002072112 0.000000000 -0.003227707 3 6 -0.000225916 -0.003090443 -0.017024878 4 6 -0.000225916 -0.003090443 0.017024878 5 6 -0.000225916 0.003090443 -0.017024878 6 6 -0.000225916 0.003090443 0.017024878 7 1 -0.000444980 0.000000000 -0.000200630 8 1 -0.000444980 0.000000000 0.000200630 9 1 -0.000587650 0.000892620 0.000159724 10 1 -0.000587650 0.000892620 -0.000159724 11 1 -0.000587650 -0.000892620 0.000159724 12 1 -0.000587650 -0.000892620 -0.000159724 ------------------------------------------------------------------- MAX 0.017024878 RMS 0.005850840 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X X 1 0.030703( 1) X 1 0.000000( 2) 2 -0.005389( 16) X 2 0.000000( 3) 1 -0.005389( 17) 3 0.000000( 30) 0 1 C 1 0.002562( 4) 3 -0.006719( 18) 4 0.000000( 31) 0 2 C 2 0.002562( 5) 4 -0.006719( 19) 3 0.000000( 32) 0 3 C 1 0.001858( 6) 2 0.037643( 20) 4 0.002738( 33) 0 4 C 2 0.001858( 7) 1 0.037643( 21) 3 -0.002738( 34) 0 5 C 1 0.001858( 8) 2 0.037643( 22) 4 -0.002738( 35) 0 6 C 2 0.001858( 9) 1 0.037643( 23) 3 0.002738( 36) 0 7 H 1 -0.000336( 10) 3 0.001329( 24) 4 0.000000( 37) 0 8 H 2 -0.000336( 11) 4 0.001329( 25) 3 0.000000( 38) 0 9 H 7 -0.000284( 12) 5 -0.000311( 26) 6 -0.001566( 39) 0 10 H 8 -0.000284( 13) 6 -0.000311( 27) 5 0.001566( 40) 0 11 H 9 -0.000284( 14) 5 -0.000311( 28) 6 0.001566( 41) 0 12 H 10 -0.000284( 15) 6 -0.000311( 29) 5 -0.001566( 42) 0 ------------------------------------------------------------------------ MAX 0.037643084 RMS 0.012752478 FORCE CONSTANTS IN CARTESIAN COORDINATES (HARTREES/BOHR). 1 2 3 4 5 1 0.688663D+00 2 0.000000D+00 0.567551D+00 3 -0.183261D+00 0.000000D+00 0.640586D+00 4 -0.118282D+00 0.000000D+00 0.152433D-01 0.688663D+00 5 0.000000D+00 -0.757764D-01 0.000000D+00 0.000000D+00 0.567551D+00 6 -0.152433D-01 0.000000D+00 -0.257474D+00 0.183261D+00 0.000000D+00 7 -0.174486D+00 -0.111125D+00 0.101104D-01 0.614731D-03 -0.223681D-03 8 -0.970005D-01 -0.205161D+00 -0.113983D-01 0.206283D-03 0.198167D-04 9 0.280636D-01 0.112079D-01 -0.120939D+00 -0.183268D-01 -0.225959D-01 10 0.614731D-03 -0.223681D-03 0.207810D-01 -0.174486D+00 -0.111125D+00 11 0.206283D-03 0.198167D-04 0.257656D-01 -0.970005D-01 -0.205161D+00 12 0.183268D-01 0.225959D-01 0.000000D+00 -0.280636D-01 -0.112079D-01 13 -0.174486D+00 0.111125D+00 0.101104D-01 0.614731D-03 0.223681D-03 14 0.970005D-01 -0.205161D+00 0.113983D-01 -0.206283D-03 0.198167D-04 15 0.280636D-01 -0.112079D-01 -0.120939D+00 -0.183268D-01 0.225959D-01 16 0.614731D-03 0.223681D-03 0.207810D-01 -0.174486D+00 0.111125D+00 17 -0.206283D-03 0.198167D-04 -0.257656D-01 0.970005D-01 -0.205161D+00 18 0.183268D-01 -0.225959D-01 0.000000D+00 -0.280636D-01 0.112079D-01 19 -0.255978D+00 0.000000D+00 0.127669D+00 0.161766D-01 0.000000D+00 20 0.000000D+00 -0.987163D-01 0.000000D+00 0.000000D+00 0.312521D-02 21 0.124236D+00 0.000000D+00 -0.179723D+00 0.215040D-01 0.000000D+00 22 0.161766D-01 0.000000D+00 0.000000D+00 -0.255978D+00 0.000000D+00 23 0.000000D+00 0.312521D-02 0.000000D+00 0.000000D+00 -0.987163D-01 24 -0.215040D-01 0.000000D+00 0.000000D+00 -0.124236D+00 0.000000D+00 25 0.503557D-02 -0.503504D-02 -0.107170D-01 0.354584D-02 -0.292861D-02 26 -0.671569D-02 0.430677D-02 -0.151686D-01 -0.332094D-02 0.274286D-02 27 0.144888D-02 0.376381D-03 0.192443D-01 -0.468178D-04 0.386681D-04 28 0.354584D-02 -0.292861D-02 0.000000D+00 0.503557D-02 -0.503504D-02 29 -0.332094D-02 0.274286D-02 0.000000D+00 -0.671569D-02 0.430677D-02 30 0.468178D-04 -0.386681D-04 0.000000D+00 -0.144888D-02 -0.376381D-03 31 0.503557D-02 0.503504D-02 -0.107170D-01 0.354584D-02 0.292861D-02 32 0.671569D-02 0.430677D-02 0.151686D-01 0.332094D-02 0.274286D-02 33 0.144888D-02 -0.376381D-03 0.192443D-01 -0.468178D-04 -0.386681D-04 34 0.354584D-02 0.292861D-02 0.000000D+00 0.503557D-02 0.503504D-02 35 0.332094D-02 0.274286D-02 0.000000D+00 0.671569D-02 0.430677D-02 36 0.468178D-04 0.386681D-04 0.000000D+00 -0.144888D-02 0.376381D-03 6 7 8 9 10 6 0.640586D+00 7 -0.207810D-01 0.406002D+00 8 -0.257656D-01 0.232781D+00 0.473443D+00 9 0.000000D+00 0.758891D-01 0.888804D-01 0.823578D+00 10 -0.101104D-01 -0.124725D+00 -0.352306D-01 -0.579359D-02 0.406002D+00 11 0.113983D-01 -0.352306D-01 -0.135106D+00 -0.103295D-01 0.232781D+00 12 -0.120939D+00 0.579359D-02 0.103295D-01 -0.488812D+00 -0.758891D-01 13 -0.207810D-01 0.175733D-01 -0.146682D-01 -0.188233D-02 0.843438D-04 14 0.257656D-01 0.146682D-01 -0.122565D-01 -0.173265D-02 0.102788D-03 15 0.000000D+00 -0.188233D-02 0.173265D-02 0.217737D-02 -0.405260D-03 16 -0.101104D-01 0.843438D-04 -0.102788D-03 -0.405260D-03 0.175733D-01 17 -0.113983D-01 0.102788D-03 -0.112256D-03 -0.334716D-03 0.146682D-01 18 -0.120939D+00 0.405260D-03 -0.334716D-03 0.000000D+00 0.188233D-02 19 0.000000D+00 -0.194542D-02 0.210089D-02 0.604481D-02 0.370109D-03 20 0.000000D+00 -0.146661D-01 0.134440D-01 0.162814D-01 -0.639607D-03 21 0.000000D+00 -0.258609D-02 0.279276D-02 0.803552D-02 0.491995D-03 22 -0.127669D+00 0.370109D-03 -0.305684D-03 0.000000D+00 -0.194542D-02 23 0.000000D+00 -0.639607D-03 0.528269D-03 0.000000D+00 -0.146661D-01 24 -0.179723D+00 -0.491995D-03 0.406353D-03 0.000000D+00 0.258609D-02 25 0.000000D+00 -0.149291D+00 -0.828519D-01 -0.842806D-01 0.257345D-01 26 0.000000D+00 -0.810635D-01 -0.159774D+00 -0.819530D-01 -0.466048D-02 27 0.000000D+00 -0.815248D-01 -0.820075D-01 -0.223976D+00 -0.150742D-01 28 0.107170D-01 0.257345D-01 -0.492879D-02 0.000000D+00 -0.149291D+00 29 0.151686D-01 -0.466048D-02 0.249753D-01 0.000000D+00 -0.810635D-01 30 0.192443D-01 0.150742D-01 0.153645D-01 0.000000D+00 0.815248D-01 31 0.000000D+00 0.684018D-04 0.000000D+00 0.691145D-03 0.000000D+00 32 0.000000D+00 0.570060D-04 0.000000D+00 0.576000D-03 0.000000D+00 33 0.000000D+00 -0.625167D-05 0.000000D+00 -0.631680D-04 0.000000D+00 34 0.107170D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.684018D-04 35 -0.151686D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.570060D-04 36 0.192443D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.625167D-05 11 12 13 14 15 11 0.473443D+00 12 -0.888804D-01 0.823578D+00 13 -0.102788D-03 0.405260D-03 0.406002D+00 14 -0.112256D-03 0.334716D-03 -0.232781D+00 0.473443D+00 15 0.334716D-03 0.000000D+00 0.758891D-01 -0.888804D-01 0.823578D+00 16 -0.146682D-01 0.188233D-02 -0.124725D+00 0.352306D-01 -0.579359D-02 17 -0.122565D-01 0.173265D-02 0.352306D-01 -0.135106D+00 0.103295D-01 18 -0.173265D-02 0.217737D-02 0.579359D-02 -0.103295D-01 -0.488812D+00 19 -0.305684D-03 0.000000D+00 -0.194542D-02 -0.210089D-02 0.604481D-02 20 0.528269D-03 0.000000D+00 0.146661D-01 0.134440D-01 -0.162814D-01 21 -0.406353D-03 0.000000D+00 -0.258609D-02 -0.279276D-02 0.803552D-02 22 0.210089D-02 -0.604481D-02 0.370109D-03 0.305684D-03 0.000000D+00 23 0.134440D-01 -0.162814D-01 0.639607D-03 0.528269D-03 0.000000D+00 24 -0.279276D-02 0.803552D-02 -0.491995D-03 -0.406353D-03 0.000000D+00 25 -0.492879D-02 0.000000D+00 0.684018D-04 0.000000D+00 0.691145D-03 26 0.249753D-01 0.000000D+00 -0.570060D-04 0.000000D+00 -0.576000D-03 27 -0.153645D-01 0.000000D+00 -0.625167D-05 0.000000D+00 -0.631680D-04 28 -0.828519D-01 0.842806D-01 0.000000D+00 0.000000D+00 0.000000D+00 29 -0.159774D+00 0.819530D-01 0.000000D+00 0.000000D+00 0.000000D+00 30 0.820075D-01 -0.223976D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 -0.149291D+00 0.828519D-01 -0.842806D-01 32 0.000000D+00 0.000000D+00 0.810635D-01 -0.159774D+00 0.819530D-01 33 0.000000D+00 0.000000D+00 -0.815248D-01 0.820075D-01 -0.223976D+00 34 0.000000D+00 -0.691145D-03 0.257345D-01 0.492879D-02 0.000000D+00 35 0.000000D+00 -0.576000D-03 0.466048D-02 0.249753D-01 0.000000D+00 36 0.000000D+00 -0.631680D-04 0.150742D-01 -0.153645D-01 0.000000D+00 16 17 18 19 20 16 0.406002D+00 17 -0.232781D+00 0.473443D+00 18 -0.758891D-01 0.888804D-01 0.823578D+00 19 0.370109D-03 0.305684D-03 0.000000D+00 0.244214D+00 20 0.639607D-03 0.528269D-03 0.000000D+00 0.000000D+00 0.692518D-01 21 0.491995D-03 0.406353D-03 0.000000D+00 -0.139874D+00 0.000000D+00 22 -0.194542D-02 -0.210089D-02 -0.604481D-02 0.000000D+00 0.000000D+00 23 0.146661D-01 0.134440D-01 0.162814D-01 0.000000D+00 -0.850632D-03 24 0.258609D-02 0.279276D-02 0.803552D-02 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 -0.631197D-03 0.452737D-03 26 0.000000D+00 0.000000D+00 0.000000D+00 0.526039D-03 -0.377311D-03 27 0.000000D+00 0.000000D+00 0.000000D+00 0.576891D-04 -0.413785D-04 28 0.684018D-04 0.000000D+00 -0.691145D-03 0.000000D+00 0.000000D+00 29 -0.570060D-04 0.000000D+00 0.576000D-03 0.000000D+00 0.000000D+00 30 0.625167D-05 0.000000D+00 -0.631680D-04 0.000000D+00 0.000000D+00 31 0.257345D-01 0.492879D-02 0.000000D+00 -0.631197D-03 -0.452737D-03 32 0.466048D-02 0.249753D-01 0.000000D+00 -0.526039D-03 -0.377311D-03 33 -0.150742D-01 0.153645D-01 0.000000D+00 0.576891D-04 0.413785D-04 34 -0.149291D+00 0.828519D-01 0.842806D-01 0.000000D+00 0.000000D+00 35 0.810635D-01 -0.159774D+00 -0.819530D-01 0.000000D+00 0.000000D+00 36 0.815248D-01 -0.820075D-01 -0.223976D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.163498D+00 22 0.000000D+00 0.244214D+00 23 0.000000D+00 0.000000D+00 0.692518D-01 24 0.000000D+00 0.139874D+00 0.000000D+00 0.163498D+00 25 -0.839066D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.121041D+00 26 0.699277D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.900416D-01 27 0.766875D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.951455D-01 28 0.000000D+00 -0.631197D-03 0.452737D-03 0.839066D-03 -0.550311D-02 29 0.000000D+00 0.526039D-03 -0.377311D-03 -0.699277D-03 0.524994D-02 30 0.000000D+00 -0.576891D-04 0.413785D-04 0.766875D-04 0.000000D+00 31 -0.839066D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 -0.699277D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.766875D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 -0.631197D-03 -0.452737D-03 0.839066D-03 0.000000D+00 35 0.000000D+00 -0.526039D-03 -0.377311D-03 0.699277D-03 0.000000D+00 36 0.000000D+00 -0.576891D-04 -0.413785D-04 0.766875D-04 0.000000D+00 26 27 28 29 30 26 0.133135D+00 27 0.969983D-01 0.204719D+00 28 0.524994D-02 0.000000D+00 0.121041D+00 29 -0.500842D-02 0.000000D+00 0.900416D-01 0.133135D+00 30 0.000000D+00 0.000000D+00 -0.951455D-01 -0.969983D-01 0.204719D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 32 33 34 35 31 0.121041D+00 32 -0.900416D-01 0.133135D+00 33 0.951455D-01 -0.969983D-01 0.204719D+00 34 -0.550311D-02 -0.524994D-02 0.000000D+00 0.121041D+00 35 -0.524994D-02 -0.500842D-02 0.000000D+00 -0.900416D-01 0.133135D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 -0.951455D-01 0.969983D-01 36 36 0.204719D+00 FORCE CONSTANTS IN INTERNAL COORDINATES (ATOMIC UNITS). 1 2 3 4 5 1 0.123510D+01 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.253580D-01 0.000000D+00 0.000000D+00 0.727660D+00 5 0.253580D-01 0.000000D+00 0.000000D+00 -0.133202D+00 0.727660D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.100057D+00 0.109358D-01 7 0.000000D+00 0.000000D+00 0.000000D+00 0.109358D-01 0.100057D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.100057D+00 0.109358D-01 9 0.000000D+00 0.000000D+00 0.000000D+00 0.109358D-01 0.100057D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 -0.300879D+00 0.710288D-02 11 0.000000D+00 0.000000D+00 0.000000D+00 0.710288D-02 -0.300879D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.472619D+00 0.000000D+00 0.000000D+00 0.209753D+00 -0.544014D-01 17 0.472619D+00 0.000000D+00 0.000000D+00 -0.544014D-01 0.209753D+00 18 0.472619D+00 0.000000D+00 0.000000D+00 0.322414D+00 0.468133D-01 19 0.472619D+00 0.000000D+00 0.000000D+00 0.468133D-01 0.322414D+00 20 0.108637D+01 0.000000D+00 0.000000D+00 -0.876833D-01 0.394267D-01 21 0.108637D+01 0.000000D+00 0.000000D+00 0.394267D-01 -0.876833D-01 22 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0.201661D-02 0.139373D+00 38 -0.440762D-01 0.171194D-02 0.139373D+00 39 0.000000D+00 -0.127238D-02 0.000000D+00 0.846171D-01 40 0.301161D-03 0.000000D+00 -0.127238D-02 0.239982D-01 0.846171D-01 41 0.404709D-01 -0.127238D-02 0.000000D+00 0.000000D+00 0.000000D+00 42 0.468474D-01 0.000000D+00 -0.127238D-02 0.000000D+00 0.000000D+00 41 42 41 0.846171D-01 42 0.239982D-01 0.846171D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. Search for a local minimum. 0Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0Second derivative matrix not updated -- first step. 0The second derivative matrix: rxx rxc1 rxc3 rh1 rh3 rxx 1.23510 rxc1 0.05072 1.18892 rxc3 0.00000 0.44397 0.82191 rh1 0.00000 -0.58755 -0.00440 0.66101 rh3 0.00000 0.00000 0.00000 0.00000 1.38809 ah3 0.00000 0.01348 -0.01119 0.00000 0.00000 dh3 0.00000 -0.01435 0.00832 0.00212 0.00000 acxx 0.94524 0.73845 -0.09358 -0.58243 0.00000 ah1 0.00000 -0.42775 0.06269 0.53959 0.00000 ah3 dh3 acxx ah1 ah3 1.27606 dh3 0.02664 0.24248 acxx 0.40514 0.03109 5.86225 ah1 0.00000 -0.03023 -1.57028 2.18079 Eigenvalues --- 0.16546 0.24114 0.63878 0.89553 1.27024 Eigenvalues --- 1.38809 1.42674 1.98514 6.84549 RFO step: Lambda=-1.32386208D-03. 0Linear search not attempted -- first point. 0Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rxx 2.61011 0.03070 0.00000 0.03184 0.03184 2.64196 rxc1 1.84457 0.00512 0.00000 0.00461 0.00461 1.84917 rxc3 2.22247 0.00743 0.00000 0.00552 0.00552 2.22798 rh1 3.75800 -0.00067 0.00000 -0.00204 -0.00204 3.75596 rh3 2.06161 -0.00114 0.00000 -0.00082 -0.00082 2.06079 ah3 2.31391 -0.00124 0.00000 0.00146 0.00146 2.31537 dh3 3.21183 0.00626 0.00000 0.02635 0.02635 3.23817 acxx 0.09865 -0.01344 0.00000 -0.00942 -0.00942 0.08923 ah1 0.38710 0.00266 0.00000 -0.00394 -0.00394 0.38315 0 Item Value Threshold Converged? 0Maximum Force 0.030703 0.000450 NO RMS Force 0.011806 0.000300 NO Maximum Displacement 0.031842 0.001800 NO RMS Displacement 0.014418 0.001200 NO Predicted change in Energy=-6.606949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 X 1 1.398064( 1) 3 X 1 1.000000( 2) 2 90.000( 16) 4 X 2 1.000000( 3) 1 90.000( 17) 3 0.000( 30) 0 5 1 C 1 0.978541( 4) 3 5.113( 18) 4 180.000( 31) 0 6 2 C 2 0.978541( 5) 4 5.113( 19) 3 180.000( 32) 0 7 3 C 1 1.178997( 6) 2 90.000( 20) 4 90.000( 33) 0 8 4 C 2 1.178997( 7) 1 90.000( 21) 3 -90.000( 34) 0 9 5 C 1 1.178997( 8) 2 90.000( 22) 4 -90.000( 35) 0 10 6 C 2 1.178997( 9) 1 90.000( 23) 3 90.000( 36) 0 11 7 H 1 1.987566( 10) 3 21.953( 24) 4 180.000( 37) 0 12 8 H 2 1.987566( 11) 4 21.953( 25) 3 180.000( 38) 0 13 9 H 7 1.090525( 12) 5 132.661( 26) 6 -185.534( 39) 0 14 10 H 8 1.090525( 13) 6 132.661( 27) 5 185.534( 40) 0 15 11 H 9 1.090525( 14) 5 132.661( 28) 6 185.534( 41) 0 16 12 H 10 1.090525( 15) 6 132.661( 29) 5 -185.534( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 -1 0.000000 0.000000 1.398064 3 -1 1.000000 0.000000 0.000000 4 -1 1.000000 0.000000 1.398064 5 6 0.974648 0.000000 -0.087200 6 6 0.974648 0.000000 1.485264 7 6 0.000000 -1.178997 0.000000 8 6 0.000000 -1.178997 1.398064 9 6 0.000000 1.178997 0.000000 10 6 0.000000 1.178997 1.398064 11 1 1.843449 0.000000 -0.743044 12 1 1.843449 0.000000 2.141108 13 1 -0.558641 -1.733393 -0.754858 14 1 -0.558641 -1.733393 2.152922 15 1 -0.558641 1.733393 -0.754858 16 1 -0.558641 1.733393 2.152922 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 X 1.398064 0.000000 3 X 1.000000 1.718890 0.000000 4 X 1.718890 1.000000 1.398064 0.000000 5 C 0.978541 1.776498 0.090811 1.485480 0.000000 6 C 1.776498 0.978541 1.485480 0.090811 1.572464 7 C 1.178997 1.828829 1.545973 2.084374 1.532180 8 C 1.828829 1.178997 2.084374 1.545973 2.132131 9 C 1.178997 1.828829 1.545973 2.084374 1.532180 10 C 1.828829 1.178997 2.084374 1.545973 2.132131 11 H 1.987566 2.825358 1.124064 2.301249 1.088553 12 H 2.825358 1.987566 2.301249 1.124064 2.391688 13 H 1.971431 2.819894 2.450270 3.173182 2.408608 14 H 2.819894 1.971431 3.173182 2.450270 3.220834 15 H 1.971431 2.819894 2.450270 3.173182 2.408608 16 H 2.819894 1.971431 3.173182 2.450270 3.220834 6 7 8 9 10 6 C 0.000000 7 C 2.132131 0.000000 8 C 1.532180 1.398064 0.000000 9 C 2.132131 2.357994 2.741299 0.000000 10 C 1.532180 2.741299 2.357994 1.398064 0.000000 11 H 2.391688 2.310942 3.061483 2.310942 3.061483 12 H 1.088553 3.061483 2.310942 3.061483 2.310942 13 H 3.220834 1.090525 2.292271 3.060050 3.664583 14 H 2.408608 2.292271 1.090525 3.664583 3.060050 15 H 3.220834 3.060050 3.664583 1.090525 2.292271 16 H 2.408608 3.664583 3.060050 2.292271 1.090525 11 12 13 14 15 11 H 0.000000 12 H 2.884152 0.000000 13 H 2.962233 4.142621 0.000000 14 H 4.142621 2.962233 2.907780 0.000000 15 H 2.962233 4.142621 3.466786 4.524797 0.000000 16 H 4.142621 2.962233 4.524797 3.466786 2.907780 16 16 H 0.000000 Interatomic angles: X2-X1-X3= 90. X1-X2-X4= 90. X2-X1-C5= 95.1125 X3-X1-C5= 5.1125 X1-X2-C6= 95.1125 X4-X2-C6= 5.1125 X2-X1-C7= 90. X3-X1-C7= 90. C5-X1-C7= 90. X1-X2-C8= 90. X4-X2-C8= 90. C6-X2-C8= 90. X2-X1-C9= 90. X3-X1-C9= 90. C5-X1-C9= 90. C7-X1-C9=180. X1-X2-C10= 90. X4-X2-C10= 90. C6-X2-C10= 90. C8-X2-C10=180. X2-X1-H11=111.953 X3-X1-H11= 21.953 C5-X1-H11= 16.8405 C7-X1-H11= 90. C9-X1-H11= 90. X1-X2-H12=111.953 X4-X2-H12= 21.953 C6-X2-H12= 16.8405 C8-X2-H12= 90. C10-X2-H12= 90. X1-C7-H13=120.5557 X2-C8-H14=120.5557 X1-C9-H15=120.5557 X2-C10-H16=120.5557 STOICHIOMETRY C6H6(1+,2) FRAMEWORK GROUP C2V[SGV(C2H2),X(C4H4)] DEG. OF FREEDOM 9 FULL POINT GROUP C2V NOP 4 LARGEST ABELIAN SUBGROUP C2V NOP 4 LARGEST CONCISE ABELIAN SUBGROUP C2V NOP 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 -0.786232 0.661598 2 6 0.000000 0.786232 0.661598 3 6 -1.178997 -0.699032 -0.313050 4 6 -1.178997 0.699032 -0.313050 5 6 1.178997 -0.699032 -0.313050 6 6 1.178997 0.699032 -0.313050 7 1 0.000000 -1.442076 1.530399 8 1 0.000000 1.442076 1.530399 9 1 -1.733393 -1.453890 -0.871691 10 1 -1.733393 1.453890 -0.871691 11 1 1.733393 -1.453890 -0.871691 12 1 1.733393 1.453890 -0.871691 ---------------------------------------------------------- Rotational constants (GHZ): 6.8299304 4.9632048 3.8923767 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: STO-3G (S, S=P, 5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions 108 primitive gaussians 21 alpha electrons 20 beta electrons nuclear repulsion energy 209.3614960416 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.770D-01 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. INITIAL GUESS ORBITAL SYMMETRIES. OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Alpha deviation from unit magnitude is 6.66D-16 for orbital 19. Alpha deviation from orthogonality is 4.16D-16 for orbitals 35 12. ENTER MCSCF PROGRAM NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 0.00000001 Memory needed for INCORE Integr.: 484255 In this calculation Integrals are Kept in Core Integral file not found: evaluate integrals MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. 2ND ORD PT ENERGY CV -0.000103 CU -0.000946 UV -0.000269 TOTAL -227.583552 ITN= 1 MaxIt= 64 E= -227.5822339753 DE=-2.28D+02 Acc= 1.00D-08 ITN= 2 MaxIt= 64 E= -227.5837888418 DE=-1.55D-03 Acc= 1.00D-08 ITN= 3 MaxIt= 64 E= -227.5838851235 DE=-9.63D-05 Acc= 1.00D-08 ITN= 4 MaxIt= 64 E= -227.5839015884 DE=-1.65D-05 Acc= 1.00D-08 ITN= 5 MaxIt= 64 E= -227.5839056214 DE=-4.03D-06 Acc= 1.00D-08 ITN= 6 MaxIt= 64 E= -227.5839067634 DE=-1.14D-06 Acc= 1.00D-08 ITN= 7 MaxIt= 64 E= -227.5839071077 DE=-3.44D-07 Acc= 1.00D-08 ITN= 8 MaxIt= 64 E= -227.5839072151 DE=-1.07D-07 Acc= 1.00D-08 ITN= 9 MaxIt= 64 E= -227.5839072494 DE=-3.43D-08 Acc= 1.00D-08 ITN= 10 MaxIt= 64 E= -227.5839072604 DE=-1.10D-08 Acc= 1.00D-08 ITN= 11 MaxIt= 64 E= -227.5839072641 DE=-3.69D-09 Acc= 1.00D-08 ... DO AN EXTRA-ITERATION FOR FINAL PRINTING ( 1) EIGENVALUE -0.22758391E+03 ( 1) 0.9593572 ( 20) 0.1446939 ( 22)-0.1430181 ( 18)-0.1083111 ( 48) 0.0891971 ( 23) 0.0821590 ( 19)-0.0685481 ( 78) 0.0414684 ( 133) 0.0344908 ( 26)-0.0325870 ( 74)-0.0308610 ( 52) 0.0239476 ( 94)-0.0171118 ( 61) 0.0169464 ( 98) 0.0119629 ( 100)-0.0105722 ( 168) 0.0097187 ( 92) 0.0095045 ( 102)-0.0087228 ( 87) 0.0080396 ( 81) 0.0078803 ( 199) 0.0062701 ( 181) 0.0058449 ( 64)-0.0056237 ( 8) 0.0055244 ( 201)-0.0052984 ( 113) 0.0051413 ( 91)-0.0050485 ( 93) 0.0048488 ( 24) 0.0045343 ( 200)-0.0045014 ( 62) 0.0043770 ( 60)-0.0041906 ( 80) 0.0033357 ( 65)-0.0033041 ( 209) 0.0032064 ( 152) 0.0027429 ( 124)-0.0026560 ( 167)-0.0026029 ( 166)-0.0023815 ( 17) 0.0020257 ( 156)-0.0015163 ( 178) 0.0013569 ( 154) 0.0008266 ( 153)-0.0008151 ( 136)-0.0007434 ( 111) 0.0007375 ( 204)-0.0005883 ( 170)-0.0004256 ( 140) 0.0003072 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198048D+01 2 0.000000D+00 0.189290D+01 3 0.000000D+00 0.000000D+00 0.978876D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.899926D-01 5 -0.426345D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.506868D-01 6 0.000000D+00 0.000000D+00 0.765157D-07 0.000000D+00 0.000000D+00 6 6 0.706620D-02 MCSCF converged. Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 5158 KCalc= 0 KAssym= 13310 TWLDRV: FMTGEN WAS CALLED 45943 TIMES. Compute integral first derivatives. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 ***** AXES RESTORED TO ORIGINAL SET ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001648678 0.000000000 0.002218332 2 6 -0.001648678 0.000000000 -0.002218332 3 6 0.001051988 0.000384074 0.003342371 4 6 0.001051988 0.000384074 -0.003342371 5 6 0.001051988 -0.000384074 0.003342371 6 6 0.001051988 -0.000384074 -0.003342371 7 1 0.000230171 0.000000000 -0.000133049 8 1 0.000230171 0.000000000 0.000133049 9 1 -0.000342734 -0.000050539 -0.000152574 10 1 -0.000342734 -0.000050539 0.000152574 11 1 -0.000342734 0.000050539 -0.000152574 12 1 -0.000342734 0.000050539 0.000152574 ------------------------------------------------------------------- MAX 0.003342371 RMS 0.001350878 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X X 1 -0.008465( 1) X 1 0.000000( 2) 2 -0.003521( 16) X 2 0.000000( 3) 1 -0.003521( 17) 3 0.000000( 30) 0 1 C 1 -0.001672( 4) 3 -0.003661( 18) 4 0.000000( 31) 0 2 C 2 -0.001672( 5) 4 -0.003661( 19) 3 0.000000( 32) 0 3 C 1 -0.000403( 6) 2 -0.007215( 20) 4 -0.001403( 33) 0 4 C 2 -0.000403( 7) 1 -0.007215( 21) 3 0.001403( 34) 0 5 C 1 -0.000403( 8) 2 -0.007215( 22) 4 0.001403( 35) 0 6 C 2 -0.000403( 9) 1 -0.007215( 23) 3 -0.001403( 36) 0 7 H 1 0.000263( 10) 3 0.000140( 24) 4 0.000000( 37) 0 8 H 2 0.000263( 11) 4 0.000140( 25) 3 0.000000( 38) 0 9 H 7 0.000307( 12) 5 0.000113( 26) 6 -0.000325( 39) 0 10 H 8 0.000307( 13) 6 0.000113( 27) 5 0.000325( 40) 0 11 H 9 0.000307( 14) 5 0.000113( 28) 6 0.000325( 41) 0 12 H 10 0.000307( 15) 6 0.000113( 29) 5 -0.000325( 42) 0 ------------------------------------------------------------------------ MAX 0.008464877 RMS 0.002872834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. Search for a local minimum. 0Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0Update second derivatives using information from points 1 2 Trust test= 8.40D-01 RLast= 4.33D-02 DXMaxT set to 1.30D-01 0The second derivative matrix: rxx rxc1 rxc3 rh1 rh3 rxx 1.37988 rxc1 0.08971 1.19717 rxc3 0.02632 0.45090 0.82669 rh1 -0.00915 -0.59003 -0.00606 0.66158 rh3 -0.01231 -0.00225 -0.00217 0.00079 1.38862 ah3 -0.00050 0.01424 -0.01122 0.00004 -0.00038 dh3 0.04912 0.00768 0.01785 -0.00091 -0.00837 acxx 0.98603 0.73903 -0.08688 -0.58510 0.00149 ah1 -0.01140 -0.43163 0.06056 0.54030 0.00136 ah3 dh3 acxx ah1 ah3 1.27571 dh3 0.02298 0.22463 acxx 0.40913 0.08574 5.82546 ah1 0.00036 -0.03091 -1.57726 2.18140 Eigenvalues --- 0.16594 0.22075 0.63871 0.96549 1.28769 Eigenvalues --- 1.38858 1.46065 1.99129 6.84204 RFO step: Lambda=-3.85962751D-05. Quartic linear search produced a step of -0.13188. 0Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rxx 2.64196 -0.00846 -0.00420 -0.00173 -0.00593 2.63603 rxc1 1.84917 -0.00334 -0.00061 -0.00276 -0.00337 1.84580 rxc3 2.22798 -0.00161 -0.00073 0.00072 -0.00001 2.22797 rh1 3.75596 0.00053 0.00027 -0.00269 -0.00242 3.75354 rh3 2.06079 0.00123 0.00011 0.00070 0.00081 2.06160 ah3 2.31537 0.00045 -0.00019 0.00046 0.00027 2.31564 dh3 3.23817 0.00130 -0.00347 0.00909 0.00561 3.24379 acxx 0.08923 -0.00732 0.00124 -0.00129 -0.00005 0.08918 ah1 0.38315 0.00028 0.00052 -0.00044 0.00008 0.38324 0 Item Value Threshold Converged? 0Maximum Force 0.008465 0.000450 NO RMS Force 0.003983 0.000300 NO Maximum Displacement 0.005927 0.001800 NO RMS Displacement 0.003066 0.001200 NO Predicted change in Energy=-3.248806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 X 1 1.394927( 1) 3 X 1 1.000000( 2) 2 90.000( 16) 4 X 2 1.000000( 3) 1 90.000( 17) 3 0.000( 30) 0 5 1 C 1 0.976756( 4) 3 5.110( 18) 4 180.000( 31) 0 6 2 C 2 0.976756( 5) 4 5.110( 19) 3 180.000( 32) 0 7 3 C 1 1.178993( 6) 2 90.000( 20) 4 90.000( 33) 0 8 4 C 2 1.178993( 7) 1 90.000( 21) 3 -90.000( 34) 0 9 5 C 1 1.178993( 8) 2 90.000( 22) 4 -90.000( 35) 0 10 6 C 2 1.178993( 9) 1 90.000( 23) 3 90.000( 36) 0 11 7 H 1 1.986286( 10) 3 21.958( 24) 4 180.000( 37) 0 12 8 H 2 1.986286( 11) 4 21.958( 25) 3 180.000( 38) 0 13 9 H 7 1.090953( 12) 5 132.676( 26) 6 -185.855( 39) 0 14 10 H 8 1.090953( 13) 6 132.676( 27) 5 185.855( 40) 0 15 11 H 9 1.090953( 14) 5 132.676( 28) 6 185.855( 41) 0 16 12 H 10 1.090953( 15) 6 132.676( 29) 5 -185.855( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 -1 0.000000 0.000000 1.394927 3 -1 1.000000 0.000000 0.000000 4 -1 1.000000 0.000000 1.394927 5 6 0.972875 0.000000 -0.086995 6 6 0.972875 0.000000 1.481922 7 6 0.000000 -1.178993 0.000000 8 6 0.000000 -1.178993 1.394927 9 6 0.000000 1.178993 0.000000 10 6 0.000000 1.178993 1.394927 11 1 1.842199 0.000000 -0.742722 12 1 1.842199 0.000000 2.137649 13 1 -0.561875 -1.731349 -0.754571 14 1 -0.561875 -1.731349 2.149498 15 1 -0.561875 1.731349 -0.754571 16 1 -0.561875 1.731349 2.149498 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 X 1.394927 0.000000 3 X 1.000000 1.716340 0.000000 4 X 1.716340 1.000000 1.394927 0.000000 5 C 0.976756 1.772732 0.091125 1.482170 0.000000 6 C 1.772732 0.976756 1.482170 0.091125 1.568916 7 C 1.178993 1.826430 1.545970 2.082269 1.531038 8 C 1.826430 1.178993 2.082269 1.545970 2.128991 9 C 1.178993 1.826430 1.545970 2.082269 1.531038 10 C 1.826430 1.178993 2.082269 1.545970 2.128991 11 H 1.986286 2.821921 1.122914 2.297573 1.088900 12 H 2.821921 1.986286 2.297573 1.122914 2.388465 13 H 1.970445 2.816668 2.450796 3.171335 2.408046 14 H 2.816668 1.970445 3.171335 2.450796 3.217907 15 H 1.970445 2.816668 2.450796 3.171335 2.408046 16 H 2.816668 1.970445 3.171335 2.450796 3.217907 6 7 8 9 10 6 C 0.000000 7 C 2.128991 0.000000 8 C 1.531038 1.394927 0.000000 9 C 2.128991 2.357985 2.739693 0.000000 10 C 1.531038 2.739693 2.357985 1.394927 0.000000 11 H 2.388465 2.309839 3.058311 2.309839 3.058311 12 H 1.088900 3.058311 2.309839 3.058311 2.309839 13 H 3.217907 1.090953 2.289355 3.058623 3.661439 14 H 2.408046 2.289355 1.090953 3.661439 3.058623 15 H 3.217907 3.058623 3.661439 1.090953 2.289355 16 H 2.408046 3.661439 3.058623 2.289355 1.090953 11 12 13 14 15 11 H 0.000000 12 H 2.880371 0.000000 13 H 2.962648 4.140300 0.000000 14 H 4.140300 2.962648 2.904069 0.000000 15 H 2.962648 4.140300 3.462699 4.519281 0.000000 16 H 4.140300 2.962648 4.519281 3.462699 2.904069 16 16 H 0.000000 Interatomic angles: X2-X1-X3= 90. X1-X2-X4= 90. X2-X1-C5= 95.1098 X3-X1-C5= 5.1098 X1-X2-C6= 95.1098 X4-X2-C6= 5.1098 X2-X1-C7= 90. X3-X1-C7= 90. C5-X1-C7= 90. X1-X2-C8= 90. X4-X2-C8= 90. C6-X2-C8= 90. X2-X1-C9= 90. X3-X1-C9= 90. C5-X1-C9= 90. C7-X1-C9=180. X1-X2-C10= 90. X4-X2-C10= 90. C6-X2-C10= 90. C8-X2-C10=180. X2-X1-H11=111.9579 X3-X1-H11= 21.9579 C5-X1-H11= 16.8481 C7-X1-H11= 90. C9-X1-H11= 90. X1-X2-H12=111.9579 X4-X2-H12= 21.9579 C6-X2-H12= 16.8481 C8-X2-H12= 90. C10-X2-H12= 90. X1-C7-H13=120.4181 X2-C8-H14=120.4181 X1-C9-H15=120.4181 X2-C10-H16=120.4181 STOICHIOMETRY C6H6(1+,2) FRAMEWORK GROUP C2V[SGV(C2H2),X(C4H4)] DEG. OF FREEDOM 9 FULL POINT GROUP C2V NOP 4 LARGEST ABELIAN SUBGROUP C2V NOP 4 LARGEST CONCISE ABELIAN SUBGROUP C2V NOP 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 -0.784458 0.660699 2 6 0.000000 0.784458 0.660699 3 6 -1.178993 -0.697464 -0.312176 4 6 -1.178993 0.697464 -0.312176 5 6 1.178993 -0.697464 -0.312176 6 6 1.178993 0.697464 -0.312176 7 1 0.000000 -1.440185 1.530023 8 1 0.000000 1.440185 1.530023 9 1 -1.731349 -1.452035 -0.874051 10 1 -1.731349 1.452035 -0.874051 11 1 1.731349 -1.452035 -0.874051 12 1 1.731349 1.452035 -0.874051 ---------------------------------------------------------- Rotational constants (GHZ): 6.8526461 4.9666006 3.8993963 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: STO-3G (S, S=P, 5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions 108 primitive gaussians 21 alpha electrons 20 beta electrons nuclear repulsion energy 209.5705927829 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.759D-01 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. INITIAL GUESS ORBITAL SYMMETRIES. OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Alpha deviation from unit magnitude is 6.66D-16 for orbital 29. Alpha deviation from orthogonality is 5.55D-16 for orbitals 30 14. ENTER MCSCF PROGRAM NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 0.00000001 Memory needed for INCORE Integr.: 484255 In this calculation Integrals are Kept in Core Integral file not found: evaluate integrals MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. 2ND ORD PT ENERGY CV -0.000003 CU -0.000032 UV -0.000008 TOTAL -227.583926 ITN= 1 MaxIt= 64 E= -227.5838827886 DE=-2.28D+02 Acc= 1.00D-08 ITN= 2 MaxIt= 64 E= -227.5839323612 DE=-4.96D-05 Acc= 1.00D-08 ITN= 3 MaxIt= 64 E= -227.5839349817 DE=-2.62D-06 Acc= 1.00D-08 ITN= 4 MaxIt= 64 E= -227.5839354647 DE=-4.83D-07 Acc= 1.00D-08 ITN= 5 MaxIt= 64 E= -227.5839355895 DE=-1.25D-07 Acc= 1.00D-08 ITN= 6 MaxIt= 64 E= -227.5839356258 DE=-3.63D-08 Acc= 1.00D-08 ITN= 7 MaxIt= 64 E= -227.5839356369 DE=-1.11D-08 Acc= 1.00D-08 ITN= 8 MaxIt= 64 E= -227.5839356403 DE=-3.45D-09 Acc= 1.00D-08 ... DO AN EXTRA-ITERATION FOR FINAL PRINTING ( 1) EIGENVALUE -0.22758394E+03 ( 1)-0.9596618 ( 20)-0.1439927 ( 22) 0.1421905 ( 18) 0.1077247 ( 48)-0.0887666 ( 23)-0.0822918 ( 19) 0.0688597 ( 78)-0.0414506 ( 133)-0.0344406 ( 26) 0.0326060 ( 74) 0.0308042 ( 52)-0.0240173 ( 94) 0.0170665 ( 61)-0.0169593 ( 98)-0.0118923 ( 100) 0.0106211 ( 168)-0.0096457 ( 92)-0.0095322 ( 102) 0.0086811 ( 87)-0.0080506 ( 81)-0.0078633 ( 199)-0.0062369 ( 181)-0.0058309 ( 64) 0.0056077 ( 8)-0.0055270 ( 201) 0.0052589 ( 113)-0.0051183 ( 91) 0.0050523 ( 93)-0.0049020 ( 24)-0.0046004 ( 200) 0.0044715 ( 62)-0.0043355 ( 60) 0.0042185 ( 80)-0.0033063 ( 65) 0.0032935 ( 209)-0.0031856 ( 152)-0.0027583 ( 124) 0.0026456 ( 167) 0.0026091 ( 166) 0.0023775 ( 17)-0.0022214 ( 156) 0.0015155 ( 178)-0.0013533 ( 154)-0.0008304 ( 153) 0.0008211 ( 136) 0.0007451 ( 111)-0.0007221 ( 204) 0.0005894 ( 170) 0.0004300 ( 140)-0.0003115 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198043D+01 2 0.000000D+00 0.189376D+01 3 0.000000D+00 0.000000D+00 0.979315D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.892869D-01 5 -0.491210D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.501609D-01 6 0.000000D+00 0.000000D+00 -0.716207D-06 0.000000D+00 0.000000D+00 6 6 0.705143D-02 MCSCF converged. Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 5168 KCalc= 0 KAssym= 13300 TWLDRV: FMTGEN WAS CALLED 45971 TIMES. Compute integral first derivatives. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 ***** AXES RESTORED TO ORIGINAL SET ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080457 0.000000000 -0.000810465 2 6 0.000080457 0.000000000 0.000810465 3 6 -0.000107567 -0.000150324 -0.000585182 4 6 -0.000107567 -0.000150324 0.000585182 5 6 -0.000107567 0.000150324 -0.000585182 6 6 -0.000107567 0.000150324 0.000585182 7 1 -0.000047114 0.000000000 0.000076050 8 1 -0.000047114 0.000000000 -0.000076050 9 1 0.000090895 0.000055039 0.000064803 10 1 0.000090895 0.000055039 -0.000064803 11 1 0.000090895 -0.000055039 0.000064803 12 1 0.000090895 -0.000055039 -0.000064803 ------------------------------------------------------------------- MAX 0.000810465 RMS 0.000284363 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X X 1 0.001775( 1) X 1 0.000000( 2) 2 0.001221( 16) X 2 0.000000( 3) 1 0.001221( 17) 3 0.000000( 30) 0 1 C 1 0.000131( 4) 3 0.001420( 18) 4 0.000000( 31) 0 2 C 2 0.000131( 5) 4 0.001420( 19) 3 0.000000( 32) 0 3 C 1 0.000104( 6) 2 0.001196( 20) 4 0.000017( 33) 0 4 C 2 0.000104( 7) 1 0.001196( 21) 3 -0.000017( 34) 0 5 C 1 0.000104( 8) 2 0.001196( 22) 4 -0.000017( 35) 0 6 C 2 0.000104( 9) 1 0.001196( 23) 3 0.000017( 36) 0 7 H 1 -0.000072( 10) 3 -0.000199( 24) 4 0.000000( 37) 0 8 H 2 -0.000072( 11) 4 -0.000199( 25) 3 0.000000( 38) 0 9 H 7 -0.000120( 12) 5 -0.000043( 26) 6 0.000042( 39) 0 10 H 8 -0.000120( 13) 6 -0.000043( 27) 5 -0.000042( 40) 0 11 H 9 -0.000120( 14) 5 -0.000043( 28) 6 -0.000042( 41) 0 12 H 10 -0.000120( 15) 6 -0.000043( 29) 5 0.000042( 42) 0 ------------------------------------------------------------------------ MAX 0.001775174 RMS 0.000619636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. Search for a local minimum. 0Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0Update second derivatives using information from points 1 2 3 Trust test= 8.73D-01 RLast= 9.20D-03 DXMaxT set to 5.00D-02 0The second derivative matrix: rxx rxc1 rxc3 rh1 rh3 rxx 1.52108 rxc1 0.15008 1.21532 rxc3 0.04318 0.46125 0.82690 rh1 0.01239 -0.58774 0.00018 0.65761 rh3 -0.04082 -0.01532 -0.00434 -0.00639 1.39389 ah3 -0.01174 0.00947 -0.01203 -0.00288 0.00156 dh3 -0.04276 -0.01220 0.00144 -0.00418 0.01294 acxx 1.11160 0.80595 -0.08566 -0.53645 -0.01519 ah1 -0.02232 -0.43981 0.06091 0.53478 0.00335 ah3 dh3 acxx ah1 ah3 1.27635 dh3 0.03016 0.24394 acxx 0.40412 -0.01946 5.82371 ah1 0.00133 -0.01350 -1.58096 2.18084 Eigenvalues --- 0.15857 0.24192 0.63838 0.97325 1.30473 Eigenvalues --- 1.39152 1.51127 2.02103 6.89898 RFO step: Lambda=-9.77006417D-07. Quartic linear search produced a step of -0.15273. 0Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rxx 2.63603 0.00178 0.00091 -0.00002 0.00088 2.63691 rxc1 1.84580 0.00026 0.00052 -0.00120 -0.00069 1.84511 rxc3 2.22797 0.00042 0.00000 0.00083 0.00083 2.22880 rh1 3.75354 -0.00014 0.00037 -0.00093 -0.00056 3.75298 rh3 2.06160 -0.00048 -0.00012 -0.00017 -0.00029 2.06131 ah3 2.31564 -0.00017 -0.00004 -0.00016 -0.00020 2.31543 dh3 3.24379 -0.00017 -0.00086 0.00025 -0.00061 3.24318 acxx 0.08918 0.00284 0.00001 0.00035 0.00036 0.08954 ah1 0.38324 -0.00040 -0.00001 0.00008 0.00007 0.38331 0 Item Value Threshold Converged? 0Maximum Force 0.002840 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-1.440065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 X 1 1.395395( 1) 3 X 1 1.000000( 2) 2 90.000( 16) 4 X 2 1.000000( 3) 1 90.000( 17) 3 0.000( 30) 0 5 1 C 1 0.976391( 4) 3 5.130( 18) 4 180.000( 31) 0 6 2 C 2 0.976391( 5) 4 5.130( 19) 3 180.000( 32) 0 7 3 C 1 1.179432( 6) 2 90.000( 20) 4 90.000( 33) 0 8 4 C 2 1.179432( 7) 1 90.000( 21) 3 -90.000( 34) 0 9 5 C 1 1.179432( 8) 2 90.000( 22) 4 -90.000( 35) 0 10 6 C 2 1.179432( 9) 1 90.000( 23) 3 90.000( 36) 0 11 7 H 1 1.985991( 10) 3 21.962( 24) 4 180.000( 37) 0 12 8 H 2 1.985991( 11) 4 21.962( 25) 3 180.000( 38) 0 13 9 H 7 1.090798( 12) 5 132.665( 26) 6 -185.820( 39) 0 14 10 H 8 1.090798( 13) 6 132.665( 27) 5 185.820( 40) 0 15 11 H 9 1.090798( 14) 5 132.665( 28) 6 185.820( 41) 0 16 12 H 10 1.090798( 15) 6 132.665( 29) 5 -185.820( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 -1 0.000000 0.000000 1.395395 3 -1 1.000000 0.000000 0.000000 4 -1 1.000000 0.000000 1.395395 5 6 0.972480 0.000000 -0.087313 6 6 0.972480 0.000000 1.482708 7 6 0.000000 -1.179432 0.000000 8 6 0.000000 -1.179432 1.395395 9 6 0.000000 1.179432 0.000000 10 6 0.000000 1.179432 1.395395 11 1 1.841872 0.000000 -0.742743 12 1 1.841872 0.000000 2.138138 13 1 -0.561222 -1.732225 -0.754513 14 1 -0.561222 -1.732225 2.149909 15 1 -0.561222 1.732225 -0.754513 16 1 -0.561222 1.732225 2.149909 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 X 1.395395 0.000000 3 X 1.000000 1.716720 0.000000 4 X 1.716720 1.000000 1.395395 0.000000 5 C 0.976391 1.773172 0.091547 1.482963 0.000000 6 C 1.773172 0.976391 1.482963 0.091547 1.570021 7 C 1.179432 1.827071 1.546305 2.082832 1.531143 8 C 1.827071 1.179432 2.082832 1.546305 2.129601 9 C 1.179432 1.827071 1.546305 2.082832 1.531143 10 C 1.827071 1.179432 2.082832 1.546305 2.129601 11 H 1.985991 2.822079 1.122682 2.297909 1.088775 12 H 2.822079 1.985991 2.297909 1.122682 2.389242 13 H 1.971006 2.817389 2.450981 3.171770 2.407904 14 H 2.817389 1.971006 3.171770 2.450981 3.218385 15 H 1.971006 2.817389 2.450981 3.171770 2.407904 16 H 2.817389 1.971006 3.171770 2.450981 3.218385 6 7 8 9 10 6 C 0.000000 7 C 2.129601 0.000000 8 C 1.531143 1.395395 0.000000 9 C 2.129601 2.358864 2.740687 0.000000 10 C 1.531143 2.740687 2.358864 1.395395 0.000000 11 H 2.389242 2.309809 3.058625 2.309809 3.058625 12 H 1.088775 3.058625 2.309809 3.058625 2.309809 13 H 3.218385 1.090798 2.289685 3.059740 3.662625 14 H 2.407904 2.289685 1.090798 3.662625 3.059740 15 H 3.218385 3.059740 3.662625 1.090798 2.289685 16 H 2.407904 3.662625 3.059740 2.289685 1.090798 11 12 13 14 15 11 H 0.000000 12 H 2.880882 0.000000 13 H 2.962365 4.140399 0.000000 14 H 4.140399 2.962365 2.904422 0.000000 15 H 2.962365 4.140399 3.464450 4.520850 0.000000 16 H 4.140399 2.962365 4.520850 3.464450 2.904422 16 16 H 0.000000 Interatomic angles: X2-X1-X3= 90. X1-X2-X4= 90. X2-X1-C5= 95.1305 X3-X1-C5= 5.1305 X1-X2-C6= 95.1305 X4-X2-C6= 5.1305 X2-X1-C7= 90. X3-X1-C7= 90. C5-X1-C7= 90. X1-X2-C8= 90. X4-X2-C8= 90. C6-X2-C8= 90. X2-X1-C9= 90. X3-X1-C9= 90. C5-X1-C9= 90. C7-X1-C9=180. X1-X2-C10= 90. X4-X2-C10= 90. C6-X2-C10= 90. C8-X2-C10=180. X2-X1-H11=111.962 X3-X1-H11= 21.962 C5-X1-H11= 16.8315 C7-X1-H11= 90. C9-X1-H11= 90. X1-X2-H12=111.962 X4-X2-H12= 21.962 C6-X2-H12= 16.8315 C8-X2-H12= 90. C10-X2-H12= 90. X1-C7-H13=120.4495 X2-C8-H14=120.4495 X1-C9-H15=120.4495 X2-C10-H16=120.4495 STOICHIOMETRY C6H6(1+,2) FRAMEWORK GROUP C2V[SGV(C2H2),X(C4H4)] DEG. OF FREEDOM 9 FULL POINT GROUP C2V NOP 4 LARGEST ABELIAN SUBGROUP C2V NOP 4 LARGEST CONCISE ABELIAN SUBGROUP C2V NOP 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 -0.785010 0.660370 2 6 0.000000 0.785010 0.660370 3 6 -1.179432 -0.697698 -0.312110 4 6 -1.179432 0.697698 -0.312110 5 6 1.179432 -0.697698 -0.312110 6 6 1.179432 0.697698 -0.312110 7 1 0.000000 -1.440441 1.529762 8 1 0.000000 1.440441 1.529762 9 1 -1.732225 -1.452211 -0.873332 10 1 -1.732225 1.452211 -0.873332 11 1 1.732225 -1.452211 -0.873332 12 1 1.732225 1.452211 -0.873332 ---------------------------------------------------------- Rotational constants (GHZ): 6.8506989 4.9645086 3.8963311 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: STO-3G (S, S=P, 5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions 108 primitive gaussians 21 alpha electrons 20 beta electrons nuclear repulsion energy 209.5252786116 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.761D-01 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. INITIAL GUESS ORBITAL SYMMETRIES. OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Alpha deviation from unit magnitude is 6.66D-16 for orbital 11. Alpha deviation from orthogonality is 5.69D-16 for orbitals 34 29. ENTER MCSCF PROGRAM NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 0.00000001 Memory needed for INCORE Integr.: 484255 In this calculation Integrals are Kept in Core Integral file not found: evaluate integrals MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. 2ND ORD PT ENERGY CV 0.000000 CU -0.000002 UV 0.000000 TOTAL -227.583936 ITN= 1 MaxIt= 64 E= -227.5839340365 DE=-2.28D+02 Acc= 1.00D-08 ITN= 2 MaxIt= 64 E= -227.5839367589 DE=-2.72D-06 Acc= 1.00D-08 ITN= 3 MaxIt= 64 E= -227.5839369515 DE=-1.93D-07 Acc= 1.00D-08 ITN= 4 MaxIt= 64 E= -227.5839369820 DE=-3.04D-08 Acc= 1.00D-08 ITN= 5 MaxIt= 64 E= -227.5839369886 DE=-6.64D-09 Acc= 1.00D-08 ... DO AN EXTRA-ITERATION FOR FINAL PRINTING ( 1) EIGENVALUE -0.22758394E+03 ( 1)-0.9596130 ( 20)-0.1441082 ( 22) 0.1423253 ( 18) 0.1077958 ( 48)-0.0888813 ( 23)-0.0822705 ( 19) 0.0688298 ( 78)-0.0414192 ( 133)-0.0344263 ( 26) 0.0326226 ( 74) 0.0307722 ( 52)-0.0239909 ( 94) 0.0170765 ( 61)-0.0169453 ( 98)-0.0118987 ( 100) 0.0106143 ( 168)-0.0096431 ( 92)-0.0095286 ( 102) 0.0086897 ( 87)-0.0080503 ( 81)-0.0078816 ( 199)-0.0062378 ( 181)-0.0058333 ( 64) 0.0055910 ( 8)-0.0055213 ( 201) 0.0052611 ( 113)-0.0051252 ( 91) 0.0050504 ( 93)-0.0049020 ( 24)-0.0045892 ( 200) 0.0044699 ( 62)-0.0043417 ( 60) 0.0042072 ( 65) 0.0033046 ( 80)-0.0032972 ( 209)-0.0031897 ( 152)-0.0027564 ( 124) 0.0026451 ( 167) 0.0026053 ( 166) 0.0023749 ( 17)-0.0022037 ( 156) 0.0015144 ( 178)-0.0013532 ( 154)-0.0008293 ( 153) 0.0008208 ( 136) 0.0007436 ( 111)-0.0007208 ( 204) 0.0005897 ( 170) 0.0004300 ( 140)-0.0003096 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198044D+01 2 0.000000D+00 0.189361D+01 3 0.000000D+00 0.000000D+00 0.979256D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.893946D-01 5 0.154175D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.502543D-01 6 0.000000D+00 0.000000D+00 -0.105796D-04 0.000000D+00 0.000000D+00 6 6 0.704555D-02 MCSCF converged. Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 5166 KCalc= 0 KAssym= 13302 TWLDRV: FMTGEN WAS CALLED 45968 TIMES. Compute integral first derivatives. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 ***** AXES RESTORED TO ORIGINAL SET ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038938 0.000000000 0.000137131 2 6 -0.000038938 0.000000000 -0.000137131 3 6 0.000019368 0.000021992 0.000036070 4 6 0.000019368 0.000021992 -0.000036070 5 6 0.000019368 -0.000021992 0.000036070 6 6 0.000019368 -0.000021992 -0.000036070 7 1 0.000042417 0.000000000 -0.000009350 8 1 0.000042417 0.000000000 0.000009349 9 1 -0.000021107 -0.000011287 -0.000020858 10 1 -0.000021107 -0.000011287 0.000020858 11 1 -0.000021107 0.000011287 -0.000020858 12 1 -0.000021107 0.000011287 0.000020858 ------------------------------------------------------------------- MAX 0.000137131 RMS 0.000039821 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X X 1 -0.000158( 1) X 1 0.000000( 2) 2 -0.000273( 16) X 2 0.000000( 3) 1 -0.000273( 17) 3 0.000000( 30) 0 1 C 1 -0.000046( 4) 3 -0.000246( 18) 4 0.000000( 31) 0 2 C 2 -0.000046( 5) 4 -0.000246( 19) 3 0.000000( 32) 0 3 C 1 -0.000013( 6) 2 -0.000034( 20) 4 0.000010( 33) 0 4 C 2 -0.000013( 7) 1 -0.000034( 21) 3 -0.000010( 34) 0 5 C 1 -0.000013( 8) 2 -0.000034( 22) 4 -0.000010( 35) 0 6 C 2 -0.000013( 9) 1 -0.000034( 23) 3 0.000010( 36) 0 7 H 1 0.000043( 10) 3 -0.000027( 24) 4 0.000000( 37) 0 8 H 2 0.000043( 11) 4 -0.000027( 25) 3 0.000000( 38) 0 9 H 7 0.000031( 12) 5 0.000000( 26) 6 -0.000010( 39) 0 10 H 8 0.000031( 13) 6 0.000000( 27) 5 0.000010( 40) 0 11 H 9 0.000031( 14) 5 0.000000( 28) 6 0.000010( 41) 0 12 H 10 0.000031( 15) 6 0.000000( 29) 5 -0.000010( 42) 0 ------------------------------------------------------------------------ MAX 0.000272602 RMS 0.000086419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. Search for a local minimum. 0Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0Update second derivatives using information from points 1 2 3 4 Trust test= 9.37D-01 RLast= 1.70D-03 DXMaxT set to 5.00D-02 0The second derivative matrix: rxx rxc1 rxc3 rh1 rh3 rxx 1.59860 rxc1 0.13854 1.19054 rxc3 0.08954 0.46565 0.85039 rh1 -0.03331 -0.58664 -0.02489 0.67792 rh3 -0.07689 -0.00096 -0.03094 0.01529 1.40953 ah3 -0.02270 0.00691 -0.01630 0.00165 0.00769 dh3 -0.05555 -0.00149 -0.01256 0.01886 0.02808 acxx 1.27884 0.74715 0.02252 -0.59840 -0.06494 ah1 -0.02132 -0.44839 0.06756 0.52648 0.00072 ah3 dh3 acxx ah1 ah3 1.27717 dh3 0.03341 0.22741 acxx 0.37777 -0.11601 5.90380 ah1 0.00030 -0.00956 -1.57240 2.18176 Eigenvalues --- 0.17879 0.22989 0.63466 0.94511 1.30242 Eigenvalues --- 1.39909 1.53511 2.07014 7.02191 RFO step: Lambda=-3.20174492D-08. Quartic linear search produced a step of -0.11546. 0Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rxx 2.63691 -0.00016 -0.00010 0.00009 -0.00001 2.63690 rxc1 1.84511 -0.00009 0.00008 -0.00001 0.00007 1.84518 rxc3 2.22880 -0.00005 -0.00010 0.00002 -0.00008 2.22872 rh1 3.75298 0.00009 0.00006 0.00012 0.00018 3.75316 rh3 2.06131 0.00012 0.00003 0.00004 0.00007 2.06138 ah3 2.31543 0.00000 0.00002 0.00000 0.00002 2.31545 dh3 3.24318 0.00004 0.00007 0.00005 0.00012 3.24330 acxx 0.08954 -0.00049 -0.00004 -0.00005 -0.00009 0.08945 ah1 0.38331 -0.00005 -0.00001 -0.00011 -0.00012 0.38319 0 Item Value Threshold Converged? 0Maximum Force 0.000491 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-3.932705D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 X 1 1.395387( 1) 3 X 1 1.000000( 2) 2 90.000( 16) 4 X 2 1.000000( 3) 1 90.000( 17) 3 0.000( 30) 0 5 1 C 1 0.976428( 4) 3 5.125( 18) 4 180.000( 31) 0 6 2 C 2 0.976428( 5) 4 5.125( 19) 3 180.000( 32) 0 7 3 C 1 1.179390( 6) 2 90.000( 20) 4 90.000( 33) 0 8 4 C 2 1.179390( 7) 1 90.000( 21) 3 -90.000( 34) 0 9 5 C 1 1.179390( 8) 2 90.000( 22) 4 -90.000( 35) 0 10 6 C 2 1.179390( 9) 1 90.000( 23) 3 90.000( 36) 0 11 7 H 1 1.986088( 10) 3 21.955( 24) 4 180.000( 37) 0 12 8 H 2 1.986088( 11) 4 21.955( 25) 3 180.000( 38) 0 13 9 H 7 1.090837( 12) 5 132.666( 26) 6 -185.827( 39) 0 14 10 H 8 1.090837( 13) 6 132.666( 27) 5 185.827( 40) 0 15 11 H 9 1.090837( 14) 5 132.666( 28) 6 185.827( 41) 0 16 12 H 10 1.090837( 15) 6 132.666( 29) 5 -185.827( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 -1 0.000000 0.000000 1.395387 3 -1 1.000000 0.000000 0.000000 4 -1 1.000000 0.000000 1.395387 5 6 0.972524 0.000000 -0.087226 6 6 0.972524 0.000000 1.482613 7 6 0.000000 -1.179390 0.000000 8 6 0.000000 -1.179390 1.395387 9 6 0.000000 1.179390 0.000000 10 6 0.000000 1.179390 1.395387 11 1 1.842050 0.000000 -0.742561 12 1 1.842050 0.000000 2.137948 13 1 -0.561318 -1.732102 -0.754557 14 1 -0.561318 -1.732102 2.149945 15 1 -0.561318 1.732102 -0.754557 16 1 -0.561318 1.732102 2.149945 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 X 1.395387 0.000000 3 X 1.000000 1.716714 0.000000 4 X 1.716714 1.000000 1.395387 0.000000 5 C 0.976428 1.773117 0.091451 1.482868 0.000000 6 C 1.773117 0.976428 1.482868 0.091451 1.569838 7 C 1.179390 1.827038 1.546273 2.082803 1.531134 8 C 1.827038 1.179390 2.082803 1.546273 2.129532 9 C 1.179390 1.827038 1.546273 2.082803 1.531134 10 C 1.827038 1.179390 2.082803 1.546273 2.129532 11 H 1.986088 2.822051 1.122695 2.297797 1.088825 12 H 2.822051 1.986088 2.297797 1.122695 2.389032 13 H 1.970942 2.817360 2.450969 3.171775 2.407941 14 H 2.817360 1.970942 3.171775 2.450969 3.218351 15 H 1.970942 2.817360 2.450969 3.171775 2.407941 16 H 2.817360 1.970942 3.171775 2.450969 3.218351 6 7 8 9 10 6 C 0.000000 7 C 2.129532 0.000000 8 C 1.531134 1.395387 0.000000 9 C 2.129532 2.358781 2.740612 0.000000 10 C 1.531134 2.740612 2.358781 1.395387 0.000000 11 H 2.389032 2.309872 3.058583 2.309872 3.058583 12 H 1.088825 3.058583 2.309872 3.058583 2.309872 13 H 3.218351 1.090837 2.289723 3.059611 3.662530 14 H 2.407941 2.289723 1.090837 3.662530 3.059611 15 H 3.218351 3.059611 3.662530 1.090837 2.289723 16 H 2.407941 3.662530 3.059611 2.289723 1.090837 11 12 13 14 15 11 H 0.000000 12 H 2.880509 0.000000 13 H 2.962516 4.140404 0.000000 14 H 4.140404 2.962516 2.904502 0.000000 15 H 2.962516 4.140404 3.464204 4.520713 0.000000 16 H 4.140404 2.962516 4.520713 3.464204 2.904502 16 16 H 0.000000 Interatomic angles: X2-X1-X3= 90. X1-X2-X4= 90. X2-X1-C5= 95.1251 X3-X1-C5= 5.1251 X1-X2-C6= 95.1251 X4-X2-C6= 5.1251 X2-X1-C7= 90. X3-X1-C7= 90. C5-X1-C7= 90. X1-X2-C8= 90. X4-X2-C8= 90. C6-X2-C8= 90. X2-X1-C9= 90. X3-X1-C9= 90. C5-X1-C9= 90. C7-X1-C9=180. X1-X2-C10= 90. X4-X2-C10= 90. C6-X2-C10= 90. C8-X2-C10=180. X2-X1-H11=111.9552 X3-X1-H11= 21.9552 C5-X1-H11= 16.83 C7-X1-H11= 90. C9-X1-H11= 90. X1-X2-H12=111.9552 X4-X2-H12= 21.9552 C6-X2-H12= 16.83 C8-X2-H12= 90. C10-X2-H12= 90. X1-C7-H13=120.4433 X2-C8-H14=120.4433 X1-C9-H15=120.4433 X2-C10-H16=120.4433 STOICHIOMETRY C6H6(1+,2) FRAMEWORK GROUP C2V[SGV(C2H2),X(C4H4)] DEG. OF FREEDOM 9 FULL POINT GROUP C2V NOP 4 LARGEST ABELIAN SUBGROUP C2V NOP 4 LARGEST CONCISE ABELIAN SUBGROUP C2V NOP 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 -0.784919 0.660402 2 6 0.000000 0.784919 0.660402 3 6 -1.179390 -0.697694 -0.312122 4 6 -1.179390 0.697694 -0.312122 5 6 1.179390 -0.697694 -0.312122 6 6 1.179390 0.697694 -0.312122 7 1 0.000000 -1.440255 1.529928 8 1 0.000000 1.440255 1.529928 9 1 -1.732102 -1.452251 -0.873440 10 1 -1.732102 1.452251 -0.873440 11 1 1.732102 -1.452251 -0.873440 12 1 1.732102 1.452251 -0.873440 ---------------------------------------------------------- Rotational constants (GHZ): 6.8508049 4.9646676 3.8966533 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: STO-3G (S, S=P, 5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions 108 primitive gaussians 21 alpha electrons 20 beta electrons nuclear repulsion energy 209.5288427828 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.761D-01 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. INITIAL GUESS ORBITAL SYMMETRIES. OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Alpha deviation from unit magnitude is 4.44D-16 for orbital 4. Alpha deviation from orthogonality is 7.15D-16 for orbitals 34 9. ENTER MCSCF PROGRAM NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 0.00000001 Memory needed for INCORE Integr.: 484255 In this calculation Integrals are Kept in Core Integral file not found: evaluate integrals MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -227.583937 ITN= 1 MaxIt= 64 E= -227.5839369480 DE=-2.28D+02 Acc= 1.00D-08 ITN= 2 MaxIt= 64 E= -227.5839370210 DE=-7.30D-08 Acc= 1.00D-08 ITN= 3 MaxIt= 64 E= -227.5839370264 DE=-5.44D-09 Acc= 1.00D-08 ... DO AN EXTRA-ITERATION FOR FINAL PRINTING ( 1) EIGENVALUE -0.22758394E+03 ( 1) 0.9596111 ( 20) 0.1441078 ( 22)-0.1423225 ( 18)-0.1077933 ( 48) 0.0888728 ( 23) 0.0822810 ( 19)-0.0688524 ( 78) 0.0414243 ( 133) 0.0344282 ( 26)-0.0326211 ( 74)-0.0307783 ( 52) 0.0239943 ( 94)-0.0170810 ( 61) 0.0169473 ( 98) 0.0118988 ( 100)-0.0106186 ( 168) 0.0096453 ( 92) 0.0095289 ( 102)-0.0086884 ( 87) 0.0080502 ( 81) 0.0078781 ( 199) 0.0062380 ( 181) 0.0058339 ( 64)-0.0055935 ( 8) 0.0055324 ( 201)-0.0052618 ( 113) 0.0051240 ( 91)-0.0050513 ( 93) 0.0049060 ( 24) 0.0046013 ( 200)-0.0044708 ( 62) 0.0043400 ( 60)-0.0042093 ( 65)-0.0033018 ( 80) 0.0032995 ( 209) 0.0031889 ( 152) 0.0027573 ( 124)-0.0026454 ( 167)-0.0026062 ( 166)-0.0023757 ( 17) 0.0022145 ( 156)-0.0015146 ( 178) 0.0013533 ( 154) 0.0008299 ( 153)-0.0008213 ( 136)-0.0007447 ( 111) 0.0007211 ( 204)-0.0005898 ( 170)-0.0004298 ( 140) 0.0003102 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198044D+01 2 0.000000D+00 0.189361D+01 3 0.000000D+00 0.000000D+00 0.979261D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.893991D-01 5 0.135642D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.502509D-01 6 0.000000D+00 0.000000D+00 0.817145D-05 0.000000D+00 0.000000D+00 6 6 0.704675D-02 MCSCF converged. Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 5166 KCalc= 0 KAssym= 13302 TWLDRV: FMTGEN WAS CALLED 45968 TIMES. Compute integral first derivatives. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 ***** AXES RESTORED TO ORIGINAL SET ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001158 0.000000000 -0.000013851 2 6 -0.000001158 0.000000000 0.000013851 3 6 -0.000001167 -0.000002469 -0.000000880 4 6 -0.000001167 -0.000002469 0.000000880 5 6 -0.000001167 0.000002469 -0.000000880 6 6 -0.000001167 0.000002469 0.000000880 7 1 -0.000004883 0.000000000 0.000006191 8 1 -0.000004883 0.000000000 -0.000006191 9 1 0.000004188 0.000000316 0.000003449 10 1 0.000004188 0.000000316 -0.000003449 11 1 0.000004188 -0.000000316 0.000003449 12 1 0.000004188 -0.000000316 -0.000003449 ------------------------------------------------------------------- MAX 0.000013851 RMS 0.000004288 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X X 1 0.000003( 1) X 1 0.000000( 2) 2 0.000013( 16) X 2 0.000000( 3) 1 0.000013( 17) 3 0.000000( 30) 0 1 C 1 -0.000002( 4) 3 0.000027( 18) 4 0.000000( 31) 0 2 C 2 -0.000002( 5) 4 0.000027( 19) 3 0.000000( 32) 0 3 C 1 0.000003( 6) 2 -0.000006( 20) 4 -0.000009( 33) 0 4 C 2 0.000003( 7) 1 -0.000006( 21) 3 0.000009( 34) 0 5 C 1 0.000003( 8) 2 -0.000006( 22) 4 0.000009( 35) 0 6 C 2 0.000003( 9) 1 -0.000006( 23) 3 -0.000009( 36) 0 7 H 1 -0.000007( 10) 3 -0.000015( 24) 4 0.000000( 37) 0 8 H 2 -0.000007( 11) 4 -0.000015( 25) 3 0.000000( 38) 0 9 H 7 -0.000005( 12) 5 0.000001( 26) 6 0.000004( 39) 0 10 H 8 -0.000005( 13) 6 0.000001( 27) 5 -0.000004( 40) 0 11 H 9 -0.000005( 14) 5 0.000001( 28) 6 -0.000004( 41) 0 12 H 10 -0.000005( 15) 6 0.000001( 29) 5 0.000004( 42) 0 ------------------------------------------------------------------------ MAX 0.000027223 RMS 0.000008502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. Search for a local minimum. 0Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0Update second derivatives using information from points 1 2 5 Trust test= 9.29D-01 RLast= 2.95D-04 DXMaxT set to 5.00D-02 0The second derivative matrix: rxx rxc1 rxc3 rh1 rh3 rxx 1.60007 rxc1 0.13725 1.19110 rxc3 0.08983 0.46398 0.85165 rh1 -0.03376 -0.58503 -0.02668 0.68009 rh3 -0.07488 0.00009 -0.03082 0.01578 1.40920 ah3 -0.02340 0.00666 -0.01628 0.00153 0.00773 dh3 -0.05008 -0.00056 -0.00948 0.01767 0.02697 acxx 1.28616 0.75378 0.02085 -0.59361 -0.06612 ah1 -0.02630 -0.45210 0.06809 0.52392 0.00120 ah3 dh3 acxx ah1 ah3 1.27711 dh3 0.03286 0.21978 acxx 0.37783 -0.12423 5.90321 ah1 0.00048 -0.00438 -1.57227 2.18179 Eigenvalues --- 0.18232 0.22353 0.63454 0.94529 1.30339 Eigenvalues --- 1.39921 1.53078 2.06883 7.02611 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.09464. 0Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rxx 2.63690 0.00000 0.00000 -0.00001 -0.00001 2.63689 rxc1 1.84518 0.00000 -0.00001 -0.00004 -0.00005 1.84513 rxc3 2.22872 0.00001 0.00001 0.00003 0.00004 2.22876 rh1 3.75316 -0.00001 -0.00002 -0.00003 -0.00004 3.75312 rh3 2.06138 -0.00002 -0.00001 0.00000 -0.00001 2.06137 ah3 2.31545 0.00001 0.00000 0.00001 0.00000 2.31546 dh3 3.24330 -0.00002 -0.00001 -0.00005 -0.00006 3.24323 acxx 0.08945 0.00005 0.00001 0.00000 0.00001 0.08946 ah1 0.38319 -0.00003 0.00001 -0.00002 -0.00001 0.38318 0 Item Value Threshold Converged? 0Maximum Force 0.000054 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.376599D-09 0Optimization completed. -- Stationary point found. --------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rxx 1.3954 -DE/DX = 0.000003 ! ! rxc1 0.9764 -DE/DX = -0.000004 ! ! rxc3 1.1794 -DE/DX = 0.000012 ! ! rh1 1.9861 -DE/DX = -0.000014 ! ! rh3 1.0908 -DE/DX = -0.000019 ! ! ah3 132.6658 -DE/DX = 0.000005 ! ! dh3 185.8271 -DE/DX = -0.000016 ! ! acxx 5.1251 -DE/DX = 0.000054 ! ! ah1 21.9552 -DE/DX = -0.000029 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard basis: STO-3G (S, S=P, 5D, 7F) There are 11 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.014. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions 108 primitive gaussians 21 alpha electrons 20 beta electrons nuclear repulsion energy 209.5288427828 Hartrees. DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** ORBITAL SYMMETRIES. OCCUPIED (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) VIRTUAL (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (B2) THE ELECTRONIC STATE IS 2-B1. Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha eigenvalues -- 0.00000 Molecular Orbital Coefficients 1 2 3 4 5 (B1) (A1) (A2) (B2) (B2) EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.00000 -0.00728 0.00000 -0.00331 0.70117 2 2S 0.00000 -0.00535 0.00000 -0.00581 0.02931 3 2PX 0.00327 0.00000 0.00421 0.00000 0.00000 4 2PY 0.00000 0.00010 0.00000 0.00005 0.00389 5 2PZ 0.00000 0.00271 0.00000 0.00247 -0.00127 6 2 C 1S 0.00000 -0.00728 0.00000 0.00331 -0.70117 7 2S 0.00000 -0.00535 0.00000 0.00581 -0.02931 8 2PX 0.00327 0.00000 -0.00421 0.00000 0.00000 9 2PY 0.00000 -0.00010 0.00000 0.00005 0.00389 10 2PZ 0.00000 0.00271 0.00000 -0.00247 0.00127 11 3 C 1S 0.49612 0.49629 0.49611 0.49610 0.00292 12 2S 0.01436 0.01381 0.02041 0.02040 -0.00423 13 2PX 0.00104 0.00065 0.00029 0.00017 -0.00230 14 2PY -0.00043 -0.00041 0.00352 0.00338 0.00032 15 2PZ 0.00008 -0.00004 -0.00076 0.00022 -0.00198 16 4 C 1S 0.49612 0.49629 -0.49611 -0.49610 -0.00292 17 2S 0.01436 0.01381 -0.02041 -0.02040 0.00423 18 2PX 0.00104 0.00065 -0.00029 -0.00017 0.00230 19 2PY 0.00043 0.00041 0.00352 0.00338 0.00032 20 2PZ 0.00008 -0.00004 0.00076 -0.00022 0.00198 21 5 C 1S -0.49612 0.49629 -0.49611 0.49610 0.00292 22 2S -0.01436 0.01381 -0.02041 0.02040 -0.00423 23 2PX 0.00104 -0.00065 0.00029 -0.00017 0.00230 24 2PY 0.00043 -0.00041 -0.00352 0.00338 0.00032 25 2PZ -0.00008 -0.00004 0.00076 0.00022 -0.00198 26 6 C 1S -0.49612 0.49629 0.49611 -0.49610 -0.00292 27 2S -0.01436 0.01381 0.02041 -0.02040 0.00423 28 2PX 0.00104 -0.00065 -0.00029 0.00017 -0.00230 29 2PY -0.00043 0.00041 -0.00352 0.00338 0.00032 30 2PZ -0.00008 -0.00004 -0.00076 -0.00022 0.00198 31 7 H 1S 0.00000 0.00015 0.00000 0.00016 -0.00454 32 8 H 1S 0.00000 0.00015 0.00000 -0.00016 0.00454 33 9 H 1S -0.00308 -0.00302 -0.00278 -0.00305 0.00007 34 10 H 1S -0.00308 -0.00302 0.00278 0.00305 -0.00007 35 11 H 1S 0.00308 -0.00302 0.00278 -0.00305 0.00007 36 12 H 1S 0.00308 -0.00302 -0.00278 0.00305 -0.00007 6 7 8 9 10 (A1) (A1) (B1) (B2) (A1) EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.70178 -0.11080 0.00000 -0.12301 -0.11572 2 2S 0.02182 0.26911 0.00000 0.37689 0.36103 3 2PX 0.00000 0.00000 -0.11631 0.00000 0.00000 4 2PY -0.00179 0.07399 0.00000 -0.08328 0.07795 5 2PZ -0.00177 -0.07215 0.00000 -0.07750 0.07009 6 2 C 1S 0.70178 -0.11080 0.00000 0.12301 -0.11572 7 2S 0.02182 0.26911 0.00000 -0.37689 0.36103 8 2PX 0.00000 0.00000 -0.11631 0.00000 0.00000 9 2PY 0.00179 -0.07399 0.00000 -0.08328 -0.07795 10 2PZ -0.00177 -0.07215 0.00000 0.07750 0.07009 11 3 C 1S 0.00581 -0.09215 -0.12656 -0.08024 0.07768 12 2S 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-0.00446 0.03592 0.00000 -0.10347 0.11311 33 9 H 1S -0.00011 0.03142 0.06685 0.07782 -0.09488 34 10 H 1S -0.00011 0.03142 0.06685 -0.07782 -0.09488 35 11 H 1S -0.00011 0.03142 -0.06685 0.07782 -0.09488 36 12 H 1S -0.00011 0.03142 -0.06685 -0.07782 -0.09488 11 12 13 14 15 (A2) (A1) (B2) (B1) (A1) EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.00000 -0.04041 -0.08731 0.00000 0.00263 2 2S 0.00000 0.15123 0.28656 0.00000 -0.00945 3 2PX 0.05227 0.00000 0.00000 -0.18615 0.00000 4 2PY 0.00000 -0.16474 -0.11345 0.00000 0.16173 5 2PZ 0.00000 0.22283 0.12731 0.00000 0.31334 6 2 C 1S 0.00000 -0.04041 0.08731 0.00000 0.00263 7 2S 0.00000 0.15123 -0.28656 0.00000 -0.00945 8 2PX -0.05227 0.00000 0.00000 -0.18615 0.00000 9 2PY 0.00000 0.16474 -0.11345 0.00000 -0.16173 10 2PZ 0.00000 0.22283 -0.12731 0.00000 0.31334 11 3 C 1S -0.07882 -0.01433 0.05782 0.01466 0.00038 12 2S 0.24023 0.06122 -0.19038 -0.05976 -0.01633 13 2PX -0.10986 -0.10861 0.08217 0.15583 -0.11955 14 2PY -0.13573 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1S 0.10299 -0.15226 0.15844 0.07112 -0.00332 21 22 23 24 25 (B1) (B2) (A2) (B1) (B2) EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.00000 0.01075 0.00000 0.00000 -0.05032 2 2S 0.00000 -0.07347 0.00000 0.00000 0.27224 3 2PX -0.05599 0.00000 -0.08378 0.70950 0.00000 4 2PY 0.00000 0.04857 0.00000 0.00000 0.76666 5 2PZ 0.00000 0.03275 0.00000 0.00000 0.37254 6 2 C 1S 0.00000 -0.01075 0.00000 0.00000 0.05032 7 2S 0.00000 0.07347 0.00000 0.00000 -0.27224 8 2PX -0.05599 0.00000 0.08378 0.70950 0.00000 9 2PY 0.00000 0.04857 0.00000 0.00000 0.76666 10 2PZ 0.00000 -0.03275 0.00000 0.00000 -0.37254 11 3 C 1S -0.01235 -0.02951 -0.00495 -0.07224 -0.06253 12 2S 0.04855 0.15415 0.00979 0.41364 0.37265 13 2PX 0.39393 -0.27815 0.45065 0.20585 0.09791 14 2PY -0.03750 -0.01186 -0.02911 -0.16551 0.15119 15 2PZ -0.27686 0.46521 -0.37539 0.26252 -0.03240 16 4 C 1S -0.01235 0.02951 0.00495 -0.07224 0.06253 17 2S 0.04855 -0.15415 -0.00979 0.41364 -0.37265 18 2PX 0.39393 0.27815 -0.45065 0.20585 -0.09791 19 2PY 0.03750 -0.01186 -0.02911 0.16551 0.15119 20 2PZ -0.27686 -0.46521 0.37539 0.26252 0.03240 21 5 C 1S 0.01235 -0.02951 0.00495 0.07224 -0.06253 22 2S -0.04855 0.15415 -0.00979 -0.41364 0.37265 23 2PX 0.39393 0.27815 0.45065 0.20585 -0.09791 24 2PY 0.03750 -0.01186 0.02911 0.16551 0.15119 25 2PZ 0.27686 0.46521 0.37539 -0.26252 -0.03240 26 6 C 1S 0.01235 0.02951 -0.00495 0.07224 0.06253 27 2S -0.04855 -0.15415 0.00979 -0.41364 -0.37265 28 2PX 0.39393 -0.27815 -0.45065 0.20585 0.09791 29 2PY -0.03750 -0.01186 0.02911 -0.16551 0.15119 30 2PZ 0.27686 -0.46521 -0.37539 -0.26252 0.03240 31 7 H 1S 0.00000 -0.08154 0.00000 0.00000 0.01098 32 8 H 1S 0.00000 0.08154 0.00000 0.00000 -0.01098 33 9 H 1S 0.00176 -0.03200 -0.00176 -0.14006 -0.08499 34 10 H 1S 0.00176 0.03200 0.00176 -0.14006 0.08499 35 11 H 1S -0.00176 -0.03200 0.00176 0.14006 -0.08499 36 12 H 1S -0.00176 0.03200 -0.00176 0.14006 0.08499 26 (A1) EIGENVALUES -- 0.00000 1 1 C 1S -0.12471 2 2S 0.71282 3 2PX 0.00000 4 2PY -0.17627 5 2PZ -0.50934 6 2 C 1S -0.12471 7 2S 0.71282 8 2PX 0.00000 9 2PY 0.17627 10 2PZ -0.50934 11 3 C 1S 0.06897 12 2S -0.41187 13 2PX -0.31713 14 2PY 0.17859 15 2PZ -0.19895 16 4 C 1S 0.06897 17 2S -0.41187 18 2PX -0.31713 19 2PY -0.17859 20 2PZ -0.19895 21 5 C 1S 0.06897 22 2S -0.41187 23 2PX 0.31713 24 2PY 0.17859 25 2PZ -0.19895 26 6 C 1S 0.06897 27 2S -0.41187 28 2PX 0.31713 29 2PY -0.17859 30 2PZ -0.19895 31 7 H 1S -0.11146 32 8 H 1S -0.11146 33 9 H 1S 0.10892 34 10 H 1S 0.10892 35 11 H 1S 0.10892 36 12 H 1S 0.10892 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07026 2 2S -0.23456 0.94176 3 2PX 0.00000 0.00000 0.59677 4 2PY -0.00307 0.04194 0.00000 0.68873 5 2PZ -0.01287 0.03724 0.00000 -0.02908 0.64735 6 2 C 1S 0.01141 -0.02584 0.00000 -0.08813 -0.02885 7 2S -0.02584 0.01637 0.00000 0.26803 0.12591 8 2PX 0.00000 0.00000 -0.08153 0.00000 0.00000 9 2PY 0.08813 -0.26803 0.00000 -0.57261 -0.14625 10 2PZ -0.02885 0.12591 0.00000 0.14625 -0.00854 11 3 C 1S 0.01408 -0.03123 0.07960 0.02276 0.06006 12 2S -0.03277 0.02004 -0.25187 -0.10723 -0.18189 13 2PX -0.06691 0.18546 -0.25810 -0.04022 -0.25561 14 2PY 0.02464 -0.10013 0.12189 -0.02561 0.07708 15 2PZ -0.04921 0.12211 -0.33282 -0.06933 -0.17023 16 4 C 1S -0.00746 0.03729 -0.02600 0.02611 -0.01362 17 2S 0.03721 -0.14548 0.12656 -0.13139 0.06371 18 2PX 0.01471 -0.07359 0.02145 -0.05714 0.03303 19 2PY -0.02257 0.10877 -0.07098 0.02232 -0.06398 20 2PZ 0.01521 -0.07422 0.04447 -0.06108 -0.03767 21 5 C 1S 0.01408 -0.03123 -0.07960 0.02276 0.06006 22 2S -0.03277 0.02004 0.25187 -0.10723 -0.18189 23 2PX 0.06691 -0.18546 -0.25810 0.04022 0.25561 24 2PY 0.02464 -0.10013 -0.12189 -0.02561 0.07708 25 2PZ -0.04921 0.12211 0.33282 -0.06933 -0.17023 26 6 C 1S -0.00746 0.03729 0.02600 0.02611 -0.01362 27 2S 0.03721 -0.14548 -0.12656 -0.13139 0.06371 28 2PX -0.01471 0.07359 0.02145 0.05714 -0.03303 29 2PY -0.02257 0.10877 0.07098 0.02232 -0.06398 30 2PZ 0.01521 -0.07422 -0.04447 -0.06108 -0.03767 31 7 H 1S -0.11071 0.28879 0.00000 -0.32285 0.42109 32 8 H 1S 0.01082 -0.03389 0.00000 -0.08503 -0.06573 33 9 H 1S 0.01407 -0.04192 0.08551 0.07943 0.07443 34 10 H 1S -0.02310 0.10039 -0.08209 0.07950 -0.03598 35 11 H 1S 0.01407 -0.04192 -0.08551 0.07943 0.07443 36 12 H 1S -0.02310 0.10039 0.08209 0.07950 -0.03598 6 7 8 9 10 6 2 C 1S 2.07026 7 2S -0.23456 0.94176 8 2PX 0.00000 0.00000 0.59677 9 2PY 0.00307 -0.04194 0.00000 0.68873 10 2PZ -0.01287 0.03724 0.00000 0.02908 0.64735 11 3 C 1S -0.00746 0.03729 -0.02600 -0.02611 -0.01362 12 2S 0.03721 -0.14548 0.12656 0.13139 0.06371 13 2PX 0.01471 -0.07359 0.02145 0.05714 0.03303 14 2PY 0.02257 -0.10877 0.07098 0.02232 0.06398 15 2PZ 0.01521 -0.07422 0.04447 0.06108 -0.03767 16 4 C 1S 0.01408 -0.03123 0.07960 -0.02276 0.06006 17 2S -0.03277 0.02004 -0.25187 0.10723 -0.18189 18 2PX -0.06691 0.18546 -0.25810 0.04022 -0.25561 19 2PY -0.02464 0.10013 -0.12189 -0.02561 -0.07708 20 2PZ -0.04921 0.12211 -0.33282 0.06933 -0.17023 21 5 C 1S -0.00746 0.03729 0.02600 -0.02611 -0.01362 22 2S 0.03721 -0.14548 -0.12656 0.13139 0.06371 23 2PX -0.01471 0.07359 0.02145 -0.05714 -0.03303 24 2PY 0.02257 -0.10877 -0.07098 0.02232 0.06398 25 2PZ 0.01521 -0.07422 -0.04447 0.06108 -0.03767 26 6 C 1S 0.01408 -0.03123 -0.07960 -0.02276 0.06006 27 2S -0.03277 0.02004 0.25187 0.10723 -0.18189 28 2PX 0.06691 -0.18546 -0.25810 -0.04022 0.25561 29 2PY -0.02464 0.10013 0.12189 -0.02561 -0.07708 30 2PZ -0.04921 0.12211 0.33282 0.06933 -0.17023 31 7 H 1S 0.01082 -0.03389 0.00000 0.08503 -0.06573 32 8 H 1S -0.11071 0.28879 0.00000 0.32285 0.42109 33 9 H 1S -0.02310 0.10039 -0.08209 -0.07950 -0.03598 34 10 H 1S 0.01407 -0.04192 0.08551 -0.07943 0.07443 35 11 H 1S -0.02310 0.10039 0.08209 -0.07950 -0.03598 36 12 H 1S 0.01407 -0.04192 -0.08551 -0.07943 0.07443 11 12 13 14 15 11 3 C 1S 2.07533 12 2S -0.24712 0.96265 13 2PX 0.00292 0.00529 0.60652 14 2PY 0.00889 -0.04996 0.03266 0.64278 15 2PZ -0.00401 0.04076 0.02007 -0.00147 0.71185 16 4 C 1S 0.02243 -0.05331 0.01904 -0.11000 0.01039 17 2S -0.05331 0.05068 -0.08595 0.28316 -0.05253 18 2PX 0.01904 -0.08595 0.21610 -0.04479 -0.26903 19 2PY 0.11000 -0.28316 0.04479 -0.48145 0.08191 20 2PZ 0.01039 -0.05253 -0.26903 -0.08191 0.30373 21 5 C 1S -0.00325 0.01348 0.01342 -0.00455 0.00483 22 2S 0.01348 -0.04969 -0.06709 0.02419 -0.01334 23 2PX -0.01342 0.06709 -0.02154 -0.01958 0.10492 24 2PY -0.00455 0.02419 0.01958 -0.01734 0.01646 25 2PZ 0.00483 -0.01334 -0.10492 0.01646 0.04550 26 6 C 1S 0.00131 -0.00950 0.01328 0.00308 -0.02270 27 2S -0.00950 0.05535 -0.04319 -0.00466 0.09970 28 2PX -0.01328 0.04319 0.03977 0.00111 0.04663 29 2PY -0.00308 0.00466 0.00111 0.01230 0.00560 30 2PZ -0.02270 0.09970 -0.04663 -0.00560 0.17353 31 7 H 1S 0.01523 -0.05754 -0.04076 0.05652 -0.08228 32 8 H 1S -0.01334 0.06184 0.07881 0.04660 -0.05066 33 9 H 1S -0.11334 0.30164 -0.26100 -0.35517 -0.26917 34 10 H 1S 0.01885 -0.05036 0.05650 -0.10423 0.06047 35 11 H 1S 0.00216 -0.00616 -0.01267 -0.00231 0.01474 36 12 H 1S 0.00570 -0.02869 -0.00187 0.00551 -0.03485 16 17 18 19 20 16 4 C 1S 2.07533 17 2S -0.24712 0.96265 18 2PX 0.00292 0.00529 0.60652 19 2PY -0.00889 0.04996 -0.03266 0.64278 20 2PZ -0.00401 0.04076 0.02007 0.00147 0.71185 21 5 C 1S 0.00131 -0.00950 0.01328 -0.00308 -0.02270 22 2S -0.00950 0.05535 -0.04319 0.00466 0.09970 23 2PX -0.01328 0.04319 0.03977 -0.00111 0.04663 24 2PY 0.00308 -0.00466 -0.00111 0.01230 -0.00560 25 2PZ -0.02270 0.09970 -0.04663 0.00560 0.17353 26 6 C 1S -0.00325 0.01348 0.01342 0.00455 0.00483 27 2S 0.01348 -0.04969 -0.06709 -0.02419 -0.01334 28 2PX -0.01342 0.06709 -0.02154 0.01958 0.10492 29 2PY 0.00455 -0.02419 -0.01958 -0.01734 -0.01646 30 2PZ 0.00483 -0.01334 -0.10492 -0.01646 0.04550 31 7 H 1S -0.01334 0.06184 0.07881 -0.04660 -0.05066 32 8 H 1S 0.01523 -0.05754 -0.04076 -0.05652 -0.08228 33 9 H 1S 0.01885 -0.05036 0.05650 0.10423 0.06047 34 10 H 1S -0.11334 0.30164 -0.26100 0.35517 -0.26917 35 11 H 1S 0.00570 -0.02869 -0.00187 -0.00551 -0.03485 36 12 H 1S 0.00216 -0.00616 -0.01267 0.00231 0.01474 21 22 23 24 25 21 5 C 1S 2.07533 22 2S -0.24712 0.96265 23 2PX -0.00292 -0.00529 0.60652 24 2PY 0.00889 -0.04996 -0.03266 0.64278 25 2PZ -0.00401 0.04076 -0.02007 -0.00147 0.71185 26 6 C 1S 0.02243 -0.05331 -0.01904 -0.11000 0.01039 27 2S -0.05331 0.05068 0.08595 0.28316 -0.05253 28 2PX -0.01904 0.08595 0.21610 0.04479 0.26903 29 2PY 0.11000 -0.28316 -0.04479 -0.48145 0.08191 30 2PZ 0.01039 -0.05253 0.26903 -0.08191 0.30373 31 7 H 1S 0.01523 -0.05754 0.04076 0.05652 -0.08228 32 8 H 1S -0.01334 0.06184 -0.07881 0.04660 -0.05066 33 9 H 1S 0.00216 -0.00616 0.01267 -0.00231 0.01474 34 10 H 1S 0.00570 -0.02869 0.00187 0.00551 -0.03485 35 11 H 1S -0.11334 0.30164 0.26100 -0.35517 -0.26917 36 12 H 1S 0.01885 -0.05036 -0.05650 -0.10423 0.06047 26 27 28 29 30 26 6 C 1S 2.07533 27 2S -0.24712 0.96265 28 2PX -0.00292 -0.00529 0.60652 29 2PY -0.00889 0.04996 0.03266 0.64278 30 2PZ -0.00401 0.04076 -0.02007 0.00147 0.71185 31 7 H 1S -0.01334 0.06184 -0.07881 -0.04660 -0.05066 32 8 H 1S 0.01523 -0.05754 0.04076 -0.05652 -0.08228 33 9 H 1S 0.00570 -0.02869 0.00187 -0.00551 -0.03485 34 10 H 1S 0.00216 -0.00616 0.01267 0.00231 0.01474 35 11 H 1S 0.01885 -0.05036 -0.05650 0.10423 0.06047 36 12 H 1S -0.11334 0.30164 0.26100 0.35517 -0.26917 31 32 33 34 35 31 7 H 1S 0.51176 32 8 H 1S -0.01713 0.51176 33 9 H 1S -0.01395 -0.04944 0.49563 34 10 H 1S -0.04944 -0.01395 -0.02755 0.49563 35 11 H 1S -0.01395 -0.04944 0.00297 0.01616 0.49563 36 12 H 1S -0.04944 -0.01395 0.01616 0.00297 -0.02755 36 36 12 H 1S 0.49563 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07026 2 2S -0.05826 0.94176 3 2PX 0.00000 0.00000 0.59677 4 2PY 0.00000 0.00000 0.00000 0.68873 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64735 6 2 C 1S 0.00000 -0.00064 0.00000 -0.00366 0.00000 7 2S -0.00064 0.00467 0.00000 0.08723 0.00000 8 2PX 0.00000 0.00000 -0.01266 0.00000 0.00000 9 2PY -0.00366 0.08723 0.00000 0.17717 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00133 11 3 C 1S 0.00000 -0.00085 -0.00279 0.00006 -0.00174 12 2S -0.00089 0.00606 0.06590 -0.00207 0.03925 13 2PX -0.00235 0.04853 0.03076 -0.00085 0.06035 14 2PY -0.00006 0.00194 0.00258 -0.00424 0.00135 15 2PZ -0.00142 0.02635 0.07858 -0.00121 0.00469 16 4 C 1S 0.00000 0.00018 0.00015 0.00018 0.00006 17 2S 0.00018 -0.01591 -0.01046 -0.01365 -0.00434 18 2PX 0.00008 -0.00608 -0.00046 -0.00508 -0.00193 19 2PY 0.00016 -0.01130 -0.00632 -0.00140 -0.00469 20 2PZ 0.00007 -0.00506 -0.00260 -0.00448 -0.00004 21 5 C 1S 0.00000 -0.00085 -0.00279 0.00006 -0.00174 22 2S -0.00089 0.00606 0.06590 -0.00207 0.03925 23 2PX -0.00235 0.04853 0.03076 -0.00085 0.06035 24 2PY -0.00006 0.00194 0.00258 -0.00424 0.00135 25 2PZ -0.00142 0.02635 0.07858 -0.00121 0.00469 26 6 C 1S 0.00000 0.00018 0.00015 0.00018 0.00006 27 2S 0.00018 -0.01591 -0.01046 -0.01365 -0.00434 28 2PX 0.00008 -0.00608 -0.00046 -0.00508 -0.00193 29 2PY 0.00016 -0.01130 -0.00632 -0.00140 -0.00469 30 2PZ 0.00007 -0.00506 -0.00260 -0.00448 -0.00004 31 7 H 1S -0.00691 0.14192 0.00000 0.09088 0.15727 32 8 H 1S 0.00003 -0.00212 0.00000 -0.00675 -0.00204 33 9 H 1S 0.00004 -0.00253 -0.00508 -0.00182 -0.00391 34 10 H 1S 0.00000 0.00104 0.00073 0.00092 0.00028 35 11 H 1S 0.00004 -0.00253 -0.00508 -0.00182 -0.00391 36 12 H 1S 0.00000 0.00104 0.00073 0.00092 0.00028 6 7 8 9 10 6 2 C 1S 2.07026 7 2S -0.05826 0.94176 8 2PX 0.00000 0.00000 0.59677 9 2PY 0.00000 0.00000 0.00000 0.68873 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.64735 11 3 C 1S 0.00000 0.00018 0.00015 0.00018 0.00006 12 2S 0.00018 -0.01591 -0.01046 -0.01365 -0.00434 13 2PX 0.00008 -0.00608 -0.00046 -0.00508 -0.00193 14 2PY 0.00016 -0.01130 -0.00632 -0.00140 -0.00469 15 2PZ 0.00007 -0.00506 -0.00260 -0.00448 -0.00004 16 4 C 1S 0.00000 -0.00085 -0.00279 0.00006 -0.00174 17 2S -0.00089 0.00606 0.06590 -0.00207 0.03925 18 2PX -0.00235 0.04853 0.03076 -0.00085 0.06035 19 2PY -0.00006 0.00194 0.00258 -0.00424 0.00135 20 2PZ -0.00142 0.02635 0.07858 -0.00121 0.00469 21 5 C 1S 0.00000 0.00018 0.00015 0.00018 0.00006 22 2S 0.00018 -0.01591 -0.01046 -0.01365 -0.00434 23 2PX 0.00008 -0.00608 -0.00046 -0.00508 -0.00193 24 2PY 0.00016 -0.01130 -0.00632 -0.00140 -0.00469 25 2PZ 0.00007 -0.00506 -0.00260 -0.00448 -0.00004 26 6 C 1S 0.00000 -0.00085 -0.00279 0.00006 -0.00174 27 2S -0.00089 0.00606 0.06590 -0.00207 0.03925 28 2PX -0.00235 0.04853 0.03076 -0.00085 0.06035 29 2PY -0.00006 0.00194 0.00258 -0.00424 0.00135 30 2PZ -0.00142 0.02635 0.07858 -0.00121 0.00469 31 7 H 1S 0.00003 -0.00212 0.00000 -0.00675 -0.00204 32 8 H 1S -0.00691 0.14192 0.00000 0.09088 0.15727 33 9 H 1S 0.00000 0.00104 0.00073 0.00092 0.00028 34 10 H 1S 0.00004 -0.00253 -0.00508 -0.00182 -0.00391 35 11 H 1S 0.00000 0.00104 0.00073 0.00092 0.00028 36 12 H 1S 0.00004 -0.00253 -0.00508 -0.00182 -0.00391 11 12 13 14 15 11 3 C 1S 2.07533 12 2S -0.06138 0.96265 13 2PX 0.00000 0.00000 0.60652 14 2PY 0.00000 0.00000 0.00000 0.64278 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.71185 16 4 C 1S 0.00000 -0.00202 0.00000 -0.00692 0.00000 17 2S -0.00202 0.01860 0.00000 0.11031 0.00000 18 2PX 0.00000 0.00000 0.04642 0.00000 0.00000 19 2PY -0.00692 0.11031 0.00000 0.15796 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.06525 21 5 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000 22 2S 0.00003 -0.00344 -0.00673 0.00000 0.00000 23 2PX 0.00007 -0.00673 0.00284 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 -0.00051 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00134 26 6 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 27 2S 0.00000 0.00164 -0.00175 -0.00011 0.00000 28 2PX 0.00002 -0.00175 -0.00192 -0.00004 0.00000 29 2PY 0.00000 -0.00011 -0.00004 -0.00012 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 31 7 H 1S 0.00006 -0.00420 -0.00203 -0.00177 -0.00640 32 8 H 1S 0.00000 0.00093 0.00071 0.00077 -0.00072 33 9 H 1S -0.00704 0.14789 0.06176 0.11473 0.06468 34 10 H 1S 0.00007 -0.00382 -0.00138 -0.00988 -0.00150 35 11 H 1S 0.00000 -0.00009 -0.00028 0.00001 -0.00006 36 12 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003 16 17 18 19 20 16 4 C 1S 2.07533 17 2S -0.06138 0.96265 18 2PX 0.00000 0.00000 0.60652 19 2PY 0.00000 0.00000 0.00000 0.64278 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.71185 21 5 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 22 2S 0.00000 0.00164 -0.00175 -0.00011 0.00000 23 2PX 0.00002 -0.00175 -0.00192 -0.00004 0.00000 24 2PY 0.00000 -0.00011 -0.00004 -0.00012 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 26 6 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000 27 2S 0.00003 -0.00344 -0.00673 0.00000 0.00000 28 2PX 0.00007 -0.00673 0.00284 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 -0.00051 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00134 31 7 H 1S 0.00000 0.00093 0.00071 0.00077 -0.00072 32 8 H 1S 0.00006 -0.00420 -0.00203 -0.00177 -0.00640 33 9 H 1S 0.00007 -0.00382 -0.00138 -0.00988 -0.00150 34 10 H 1S -0.00704 0.14789 0.06176 0.11473 0.06468 35 11 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003 36 12 H 1S 0.00000 -0.00009 -0.00028 0.00001 -0.00006 21 22 23 24 25 21 5 C 1S 2.07533 22 2S -0.06138 0.96265 23 2PX 0.00000 0.00000 0.60652 24 2PY 0.00000 0.00000 0.00000 0.64278 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.71185 26 6 C 1S 0.00000 -0.00202 0.00000 -0.00692 0.00000 27 2S -0.00202 0.01860 0.00000 0.11031 0.00000 28 2PX 0.00000 0.00000 0.04642 0.00000 0.00000 29 2PY -0.00692 0.11031 0.00000 0.15796 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.06525 31 7 H 1S 0.00006 -0.00420 -0.00203 -0.00177 -0.00640 32 8 H 1S 0.00000 0.00093 0.00071 0.00077 -0.00072 33 9 H 1S 0.00000 -0.00009 -0.00028 0.00001 -0.00006 34 10 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003 35 11 H 1S -0.00704 0.14789 0.06176 0.11473 0.06468 36 12 H 1S 0.00007 -0.00382 -0.00138 -0.00988 -0.00150 26 27 28 29 30 26 6 C 1S 2.07533 27 2S -0.06138 0.96265 28 2PX 0.00000 0.00000 0.60652 29 2PY 0.00000 0.00000 0.00000 0.64278 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.71185 31 7 H 1S 0.00000 0.00093 0.00071 0.00077 -0.00072 32 8 H 1S 0.00006 -0.00420 -0.00203 -0.00177 -0.00640 33 9 H 1S 0.00000 -0.00010 -0.00001 0.00002 0.00003 34 10 H 1S 0.00000 -0.00009 -0.00028 0.00001 -0.00006 35 11 H 1S 0.00007 -0.00382 -0.00138 -0.00988 -0.00150 36 12 H 1S -0.00704 0.14789 0.06176 0.11473 0.06468 31 32 33 34 35 31 7 H 1S 0.51176 32 8 H 1S -0.00040 0.51176 33 9 H 1S -0.00028 -0.00006 0.49563 34 10 H 1S -0.00006 -0.00028 -0.00061 0.49563 35 11 H 1S -0.00028 -0.00006 0.00002 0.00001 0.49563 36 12 H 1S -0.00006 -0.00028 0.00001 0.00002 -0.00061 36 36 12 H 1S 0.49563 Gross orbital populations: 1 1 1 C 1S 1.99243 2 2S 1.19931 3 2PX 0.88613 4 2PY 0.96630 5 2PZ 0.97990 6 2 C 1S 1.99243 7 2S 1.19931 8 2PX 0.88613 9 2PY 0.96630 10 2PZ 0.97990 11 3 C 1S 1.99346 12 2S 1.22249 13 2PX 0.82717 14 2PY 0.98525 15 2PZ 0.93135 16 4 C 1S 1.99346 17 2S 1.22249 18 2PX 0.82717 19 2PY 0.98525 20 2PZ 0.93135 21 5 C 1S 1.99346 22 2S 1.22249 23 2PX 0.82717 24 2PY 0.98525 25 2PZ 0.93135 26 6 C 1S 1.99346 27 2S 1.22249 28 2PX 0.82717 29 2PY 0.98525 30 2PZ 0.93135 31 7 H 1S 0.85765 32 8 H 1S 0.85765 33 9 H 1S 0.84942 34 10 H 1S 0.84942 35 11 H 1S 0.84942 36 12 H 1S 0.84942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828355 0.333704 0.347909 -0.092714 0.347909 -0.092714 2 C 0.333704 4.828355 -0.092714 0.347909 -0.092714 0.347909 3 C 0.347909 -0.092714 4.876386 0.490961 -0.013023 -0.002171 4 C -0.092714 0.347909 0.490961 4.876386 -0.002171 -0.013023 5 C 0.347909 -0.092714 -0.013023 -0.002171 4.876386 0.490961 6 C -0.092714 0.347909 -0.002171 -0.013023 0.490961 4.876386 7 H 0.383157 -0.010883 -0.014350 0.001690 -0.014350 0.001690 8 H -0.010883 0.383157 0.001690 -0.014350 0.001690 -0.014350 9 H -0.013296 0.002973 0.382008 -0.016495 -0.000424 -0.000056 10 H 0.002973 -0.013296 -0.016495 0.382008 -0.000056 -0.000424 11 H -0.013296 0.002973 -0.000424 -0.000056 0.382008 -0.016495 12 H 0.002973 -0.013296 -0.000056 -0.000424 -0.016495 0.382008 7 8 9 10 11 12 1 C 0.383157 -0.010883 -0.013296 0.002973 -0.013296 0.002973 2 C -0.010883 0.383157 0.002973 -0.013296 0.002973 -0.013296 3 C -0.014350 0.001690 0.382008 -0.016495 -0.000424 -0.000056 4 C 0.001690 -0.014350 -0.016495 0.382008 -0.000056 -0.000424 5 C -0.014350 0.001690 -0.000424 -0.000056 0.382008 -0.016495 6 C 0.001690 -0.014350 -0.000056 -0.000424 -0.016495 0.382008 7 H 0.511765 -0.000401 -0.000276 -0.000061 -0.000276 -0.000061 8 H -0.000401 0.511765 -0.000061 -0.000276 -0.000061 -0.000276 9 H -0.000276 -0.000061 0.495631 -0.000614 0.000019 0.000007 10 H -0.000061 -0.000276 -0.000614 0.495631 0.000007 0.000019 11 H -0.000276 -0.000061 0.000019 0.000007 0.495631 -0.000614 12 H -0.000061 -0.000276 0.000007 0.000019 -0.000614 0.495631 Total atomic charges: 1 1 C -0.024079 2 C -0.024079 3 C 0.040279 4 C 0.040279 5 C 0.040279 6 C 0.040279 7 H 0.142355 8 H 0.142355 9 H 0.150583 10 H 0.150583 11 H 0.150583 12 H 0.150583 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.118276 2 C 0.118276 3 C 0.190862 4 C 0.190862 5 C 0.190862 6 C 0.190862 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 388.0940 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.0755 Tot= 1.0755 Quadrupole moment (Debye-Ang): XX= -24.1829 YY= -25.4809 ZZ= -28.7654 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.1132 XYY= 0.0000 XXY= 0.0000 XXZ= -7.0965 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1998 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -210.4969 YYYY= -155.5227 ZZZZ= -87.9223 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -49.3609 XXZZ= -49.2517 YYZZ= -32.0094 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.095288427828D+02 E-N= 1.086696649419D+04 KE= 1.786912383857D+03 Symmetry A1 KE= 7.744376595025D+01 Symmetry A2 KE= 3.686085432944D+01 Symmetry B1 KE= 4.042840211867D+01 Symmetry B2 KE= 7.044277927639D+01 Test job not archived. 1\1\GINC-SGPCH1\FOPT\CASSCF\STO-3G\C6H6(1+,2)\MATZINGE\9-Oct-1993\1\\# N CAS(5,6)/STO-3G OPT GUESS=READ POP=REG SCF=DIRECT TEST\\Dewarbenzene +. B1-State (CASSCF STO-3G State=2-B1 HF=-227.5424126)\\1,2\X\X,1,rxx\ X,1,1.,2,90.\X,2,1.,1,90.,3,0.,0\C,1,rxc1,3,acxx,4,180.,0\C,2,rxc1,4,a cxx,3,180.,0\C,1,rxc3,2,90.,4,90.,0\C,2,rxc3,1,90.,3,-90.,0\C,1,rxc3,2 ,90.,4,-90.,0\C,2,rxc3,1,90.,3,90.,0\H,1,rh1,3,ah1,4,180.,0\H,2,rh1,4, ah1,3,180.,0\H,7,rh3,5,ah3,6,-dh3,0\H,8,rh3,6,ah3,5,dh3,0\H,9,rh3,5,ah 3,6,dh3,0\H,10,rh3,6,ah3,5,-dh3,0\\rxx=1.39538749\rxc1=0.97642766\rxc3 =1.17939025\rh1=1.98608787\rh3=1.09083694\ah3=132.66579344\dh3=185.827 1271\acxx=5.12513557\ah1=21.95518026\\Version=SGI-G92RevC\State=2-B1\H F=-227.583937\RMSD=0.000e+00\RMSF=4.288e-06\Dipole=-0.4231375,0.,0.\PG =C02V [SGV(C2H2),X(C4H4)]\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 6 minutes 57.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 0 0Normal termination of Gaussian 92. real 7:20.51 user 5:53.00 sys 1:04.12