1 **************************************************************** * * * === G A M E S S === * * * * generalised atomic and molecular electronic structure system * * * * === CONVEX version 2.0 === * * * **************************************************************** job name schaft date Mar 20 9 time 15:55:41 acct 108 job time specified 3600 seconds main store requested 1000000 words ****************************************************************************************** * * * cyclopropaan sto3g demonstration * * * ****************************************************************************************** --------------------------------------------------------------------------------------------------------------------------------- ***************** symbolic z-matrix ***************** ------------------------------------------------------------------------ input z-matrix ------------------------------------------------------------------------ x x 1 1.0 c 2 cx 1 90.0 c 2 cx 1 90.0 3 120.0 c 2 cx 1 90.0 3 -120.0 h 3 ch 2 chx 1 0.0 h 4 ch 2 chx 1 0.0 h 5 ch 2 chx 1 0.0 h 3 ch 2 chx 1 180.0 h 4 ch 2 chx 1 180.0 h 5 ch 2 chx 1 180.0 ======================================================================== name input type hessian minima value -1- -2- ------------------------------------------------------------------------ variables ------------------------------------------------------------------------ cx 1.100000 0 0.000000 1.100000 1.100000 ch 1.100000 0 0.000000 1.100000 1.100000 chx 119.800000 0 0.000000 119.800000 119.800000 ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 1.000000 ( 1) 3 1 c 2 1.100000 ( 2) 1 90.000 ( 11) 4 2 c 2 1.100000 ( 3) 1 90.000 ( 12) 3 120.000 ( 20) 0 5 3 c 2 1.100000 ( 4) 1 90.000 ( 13) 3 -120.000 ( 21) 0 6 4 h 3 1.100000 ( 5) 2 119.800 ( 14) 1 0.000 ( 22) 0 7 5 h 4 1.100000 ( 6) 2 119.800 ( 15) 1 0.000 ( 23) 0 8 6 h 5 1.100000 ( 7) 2 119.800 ( 16) 1 0.000 ( 24) 0 9 7 h 3 1.100000 ( 8) 2 119.800 ( 17) 1 180.000 ( 25) 0 10 8 h 4 1.100000 ( 9) 2 119.800 ( 18) 1 180.000 ( 26) 0 11 9 h 5 1.100000 ( 10) 2 119.800 ( 19) 1 180.000 ( 27) 0 ======================================================================== coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c 2.078699 0.000000 1.889727 2 c -1.039350 1.800206 1.889727 3 c -1.039350 -1.800206 1.889727 4 h 3.111759 0.000000 0.085903 5 h -1.555879 2.694862 0.085903 6 h -1.555879 -2.694862 0.085903 7 h 3.111759 0.000000 3.693550 8 h -1.555879 2.694862 3.693550 9 h -1.555879 -2.694862 3.693550 ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 --------------------------------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group dnh order of principal axis 3 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 1.0000000 point 3 : 0.0000000 1.0000000 0.0000000 directional parameter - parallel --------------------------------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** ************************************* * basis selected is sto sto3g * ************************************* ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 -1.8002064 -1.0393497 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 1.8002064 -1.0393497 0.0000000 2 * * 1s 2sp * * * * * * c 6.0 0.0000000 2.0786993 0.0000000 2 * * 1s 2sp * * * * * * h 1.0 -2.6948621 -1.5558794 -1.8038235 1 * * 1s * * * * * * h 1.0 2.6948621 -1.5558794 -1.8038235 1 * * 1s * * * * * * h 1.0 0.0000000 3.1117588 1.8038235 1 * * 1s * * * * * * h 1.0 -2.6948621 -1.5558794 1.8038235 1 * * 1s * * * * * * h 1.0 2.6948621 -1.5558794 1.8038235 1 * * 1s * * * * * * h 1.0 0.0000000 3.1117588 -1.8038235 1 * * 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 5 1s 1 71.616837 2.707814 ( 0.154329 ) 5 1s 2 13.045096 2.618880 ( 0.535328 ) 5 1s 3 3.530512 0.816191 ( 0.444635 ) 6 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) 6 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) 6 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) h 12 1s 7 3.425251 0.276934 ( 0.154329 ) 12 1s 8 0.623914 0.267839 ( 0.535328 ) 12 1s 9 0.168855 0.083474 ( 0.444635 ) ================================================================================================================= total number of shells 12 total number of basis functions 21 number of electrons 24 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 12 number of occupied orbitals (beta ) 12 total number of atoms 9 **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in p-supermatrix form * **************************************************** **************************************************** * JOB OPTIONS IN EFFECT * **************************************************** * RUN TYPE optimize * * SCF TYPE rhf * * Molecular Orbital Starting Point minguess * * Route a-vectors to section 1 * **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS IN EFFECT * ****************************************************** * Wavefunction Convergence 1.0E-7 * * Level Shifting * * Level shifter = 1.000 to cycle 5 then 0.300 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-09 * ****************************************************** ********************************************************** * OPTIMISATION OPTIONS IN EFFECT * ********************************************************** * Optimization procedure invoked * ********************************************************** 2-electron ao integral files ---------------------------- ddnames ed2 starting blocks 1 terminal blocks 0 --------------------------------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--4 2.0786993 1--7 2.0786993 2--5 2.0786993 2--8 2.0786993 3--6 2.0786993 3--9 2.0786993 (1.1000000) (1.1000000) (1.1000000) (1.1000000) (1.1000000) (1.1000000) =========== bond angles =========== 4--1--7 120.400000 5--2--8 120.400000 6--3--9 120.400000 =============== dihedral angles =============== --- none --- ***************** vector generation ***************** ============================== irrep no. of symmetry adapted basis functions ============================== 1 9 2 4 3 6 4 2 ============================= initial guess orbitals generated with minimal basis set option --------------------------------------------------------------------------------------------------------------------------------- ********************* geometry optimization ********************* number of parameters 3 max. no. of calculations 60 max. no. of iterations 60 use function evaluation only for line searches input control parameters ========================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search restriction distance 0.200000 ================================================================================================================================= *************** commence new calculation - point 1 at 4.54 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 1.000000 ( 1) 3 1 c 2 1.100000 ( 2) 1 90.000 ( 11) 4 2 c 2 1.100000 ( 3) 1 90.000 ( 12) 3 120.000 ( 20) 0 5 3 c 2 1.100000 ( 4) 1 90.000 ( 13) 3 -120.000 ( 21) 0 6 4 h 3 1.100000 ( 5) 2 119.800 ( 14) 1 0.000 ( 22) 0 7 5 h 4 1.100000 ( 6) 2 119.800 ( 15) 1 0.000 ( 23) 0 8 6 h 5 1.100000 ( 7) 2 119.800 ( 16) 1 0.000 ( 24) 0 9 7 h 3 1.100000 ( 8) 2 119.800 ( 17) 1 180.000 ( 25) 0 10 8 h 4 1.100000 ( 9) 2 119.800 ( 18) 1 180.000 ( 26) 0 11 9 h 5 1.100000 ( 10) 2 119.800 ( 19) 1 180.000 ( 27) 0 ======================================================================== ============================================= variable value hessian ============================================= cx 1.1000000 angs 0.000000 ch 1.1000000 angs 0.000000 chx 119.8000000 degs 0.000000 ============================================= ******************** 2-electron integrals ******************** integrals are in a supermatrix form generate -p- supermatrix only number of integrals per block = 340 commence 2-electron integral evaluation at 4.61 seconds end of 2-electron integral evaluation at 7.78 seconds --------------------------------------------------------------------------------------------------------------------------------- ******************************** closed-shell rhf scf calculation ******************************** ----- nuclear energy ----- = 64.966480306466 convergence data ================ minimise dump and scratchfile i/o maximum number of iterations = 50 method of convergence = 5 convergence criterion =1.0e- 7 punch out option = 0 vectorisation factor in h-build 18 ======================================================================================================================== cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ======================================================================================================================== 1 1 -113.29811420 -178.26459451 -178.26459451 1.83939436 1.000 1.000 0.000000000 0.169 7.987 2 2 -115.26146389 -180.22794420 -1.96334970 0.15136070 1.000 1.000 0.000000000 0.106 8.093 3 3 -115.38226135 -180.34874166 -0.12079746 0.09567115 1.000 0.000 0.000000000 0.113 8.206 4 4 -115.43158483 -180.39806513 -0.04932348 0.05869249 1.000 0.000 0.000000000 0.111 8.318 5 5 -115.44906047 -180.41554078 -0.01747564 0.03621409 1.000 0.000 0.000000000 0.135 8.453 6 0 -115.45553309 -180.42201340 -0.00647262 0.02240777 0.000 0.000 0.000022294 0.114 8.567 7 1 -115.45952152 -180.42600183 -0.00398843 0.00120212 0.000 0.000 0.000001184 0.112 8.679 8 2 -115.45953846 -180.42601877 -0.00001694 0.00016816 0.000 0.000 0.000000012 0.113 8.792 9 3 -115.45953879 -180.42601910 -0.00000033 0.00000771 0.000 0.000 0.000000000 0.117 8.909 10 4 -115.45953885 -180.42601916 -0.00000006 0.00000063 0.000 0.000 0.000000000 0.141 9.050 11 5 -115.45953881 -180.42601912 0.00000004 0.00000001 0.000 0.000 0.000000000 0.085 9.135 ---------------- energy converged ---------------- -------------- final energies after 11 cycles at 9.13 seconds -------------- electronic energy -180.4260191202 nuclear energy 64.9664803065 total energy -115.4595388137 =============================================== m.o. irrep orbital energy orbital occupancy =============================================== 1 3 -11.02253603 2.0000000 2 1 -11.02253603 2.0000000 3 1 -11.02198427 2.0000000 4 1 -0.91707072 2.0000000 5 1 -0.77329379 2.0000000 6 3 -0.77329379 2.0000000 7 2 -0.57093150 2.0000000 8 2 -0.50086603 2.0000000 9 4 -0.50086603 2.0000000 10 1 -0.46295231 2.0000000 11 1 -0.28133384 2.0000000 12 3 -0.28133384 2.0000000 13 3 0.31439281 0.0000000 14 1 0.42233839 0.0000000 15 3 0.42233839 0.0000000 16 1 0.64819583 0.0000000 17 2 0.67765025 0.0000000 18 1 0.69421433 0.0000000 19 3 0.69421433 0.0000000 20 2 0.81441963 0.0000000 21 4 0.81441963 0.0000000 =============================================== ------------------------------------------------------------------------------------------------------------------------ ------------ eigenvectors ------------ -11.0225 -11.0225 -11.0220 -0.9171 -0.7733 -0.7733 -0.5709 -0.5009 -0.5009 -0.4630 -0.2813 -0.2813 1 2 3 4 5 6 7 8 9 10 11 12 1 1 c s 0.7017 0.4051 -0.5736 0.1334 -0.0869 -0.1504 0.0000 0.0000 0.0000 0.0148 0.0162 -0.0281 2 1 c s 0.0243 0.0140 -0.0157 -0.3962 0.2669 0.4622 0.0000 0.0000 0.0000 -0.0834 -0.0825 0.1428 3 1 c x 0.0008 -0.0008 0.0026 -0.0296 -0.0273 -0.1268 0.0000 0.0000 0.0000 -0.3490 -0.4170 0.0686 4 1 c y -0.0008 0.0017 0.0015 -0.0171 -0.0954 -0.0273 0.0000 0.0000 0.0000 -0.2015 0.4130 0.4170 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3116 0.2237 -0.3875 0.0000 0.0000 0.0000 6 2 c s -0.7017 0.4051 -0.5736 0.1334 -0.0869 0.1504 0.0000 0.0000 0.0000 0.0148 0.0162 0.0281 7 2 c s -0.0243 0.0140 -0.0157 -0.3962 0.2669 -0.4622 0.0000 0.0000 0.0000 -0.0834 -0.0825 -0.1428 8 2 c x 0.0008 0.0008 -0.0026 0.0296 0.0273 -0.1268 0.0000 0.0000 0.0000 0.3490 0.4170 0.0686 9 2 c y 0.0008 0.0017 0.0015 -0.0171 -0.0954 0.0273 0.0000 0.0000 0.0000 -0.2015 0.4130 -0.4170 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3116 0.2237 0.3875 0.0000 0.0000 0.0000 11 3 c s 0.0000 -0.8103 -0.5736 0.1334 0.1737 0.0000 0.0000 0.0000 0.0000 0.0148 -0.0324 0.0000 12 3 c s 0.0000 -0.0280 -0.0157 -0.3962 -0.5337 0.0000 0.0000 0.0000 0.0000 -0.0834 0.1649 0.0000 13 3 c x 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6537 14 3 c y 0.0000 0.0004 -0.0030 0.0342 -0.1426 0.0000 0.0000 0.0000 0.0000 0.4030 -0.3093 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3116 -0.4474 0.0000 0.0000 0.0000 0.0000 16 4 h s -0.0047 -0.0027 0.0038 -0.1107 0.1185 0.2053 -0.2282 -0.1849 0.3203 0.1678 0.0627 -0.1086 17 5 h s 0.0047 -0.0027 0.0038 -0.1107 0.1185 -0.2053 -0.2282 -0.1849 -0.3203 0.1678 0.0627 0.1086 18 6 h s 0.0000 0.0054 0.0038 -0.1107 -0.2370 0.0000 0.2282 -0.3699 0.0000 0.1678 -0.1254 0.0000 19 7 h s -0.0047 -0.0027 0.0038 -0.1107 0.1185 0.2053 0.2282 0.1849 -0.3203 0.1678 0.0627 -0.1086 20 8 h s 0.0047 -0.0027 0.0038 -0.1107 0.1185 -0.2053 0.2282 0.1849 0.3203 0.1678 0.0627 0.1086 21 9 h s 0.0000 0.0054 0.0038 -0.1107 -0.2370 0.0000 -0.2282 0.3699 0.0000 0.1678 -0.1254 0.0000 0.3144 0.4223 0.4223 0.6482 0.6777 13 14 15 16 17 1 1 c s 0.0000 -0.0804 -0.1393 -0.1034 0.0000 2 1 c s 0.0000 0.4050 0.7015 0.6491 0.0000 3 1 c x -0.3305 0.0850 0.5976 -0.3436 0.0000 4 1 c y 0.5725 0.4995 0.0850 -0.1984 0.0000 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.6087 6 2 c s 0.0000 -0.0804 0.1393 -0.1034 0.0000 7 2 c s 0.0000 0.4050 -0.7015 0.6491 0.0000 8 2 c x -0.3305 -0.0850 0.5976 0.3436 0.0000 9 2 c y -0.5725 0.4995 -0.0850 -0.1984 0.0000 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.6087 11 3 c s 0.0000 0.1608 0.0000 -0.1034 0.0000 12 3 c s 0.0000 -0.8100 0.0000 0.6491 0.0000 13 3 c x 0.6610 0.0000 0.4505 0.0000 0.0000 14 3 c y 0.0000 0.6467 0.0000 0.3968 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.6087 16 4 h s 0.0000 -0.1085 -0.1878 -0.5029 0.5000 17 5 h s 0.0000 -0.1085 0.1878 -0.5029 0.5000 18 6 h s 0.0000 0.2169 0.0000 -0.5029 -0.5000 19 7 h s 0.0000 -0.1085 -0.1878 -0.5029 -0.5000 20 8 h s 0.0000 -0.1085 0.1878 -0.5029 -0.5000 21 9 h s 0.0000 0.2169 0.0000 -0.5029 0.5000 end of closed shell scf at 9.28 seconds --------------------------------------------------------------------------------------------------------------------------------- ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.1975776 0.1975776 0.0000000 -0.0047185 0.0047185 0.0000000 -0.0047185 0.0047185 e/y -0.1140715 -0.1140715 0.2281429 -0.0027243 -0.0027243 0.0054485 -0.0027243 -0.0027243 e/z 0.0000000 0.0000000 0.0000000 -0.0133832 -0.0133832 0.0133832 0.0133832 0.0133832 atom 9 e/x 0.0000000 e/y 0.0054485 e/z -0.0133832 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 0.000000 ( 1) 1 c 2 0.239040 ( 2) 1 0.000000 ( 11) 2 c 2 0.239040 ( 3) 1 0.000000 ( 12) 3 0.000000 ( 20) 0 3 c 2 0.239040 ( 4) 1 0.000000 ( 13) 3 0.000000 ( 21) 0 4 h 3 0.014321 ( 5) 2 -0.003997 ( 14) 1 0.000000 ( 22) 0 5 h 4 0.014321 ( 6) 2 -0.003997 ( 15) 1 0.000000 ( 23) 0 6 h 5 0.014321 ( 7) 2 -0.003997 ( 16) 1 0.000000 ( 24) 0 7 h 3 0.014321 ( 8) 2 -0.003997 ( 17) 1 0.000000 ( 25) 0 8 h 4 0.014321 ( 9) 2 -0.003997 ( 18) 1 0.000000 ( 26) 0 9 h 5 0.014321 ( 10) 2 -0.003997 ( 19) 1 0.000000 ( 27) 0 ======================================================================== ===================== force constant matrix ===================== 1.0331 1.4085 2.0663 1 2 3 1 1.0331 0.0000 0.0000 2 0.0000 2.0663 0.0000 3 0.0000 0.0000 1.4085 gradients in x-space 0.7171198E+00 0.8592728E-01 -0.2398474E-01 step in x-space -0.2000000E+00 -0.1198228E-01 0.4906441E-02 current position in x-space 0.2078699E+01 0.2078699E+01 0.2090904E+01 information on convergence ========================== maximum step 0.20000000 convergence? 0.00300000 no average step 0.06680623 convergence? 0.00200000 no maximum gradient 0.71711982 convergence? 0.00075000 no average gradient 0.24088254 convergence? 0.00050000 no estimated energy lowering -0.1445712483E+00 linear search 1 function call 0 1 step 0.0000000E+00 function -0.1154595E+03 approximate derivative -0.1445712E+00 ================================================================================================================================= *************** commence new calculation - point 2 at 24.37 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 1.000000 ( 1) 3 1 c 2 0.994165 ( 2) 1 90.000 ( 11) 4 2 c 2 0.994165 ( 3) 1 90.000 ( 12) 3 120.000 ( 20) 0 5 3 c 2 0.994165 ( 4) 1 90.000 ( 13) 3 -120.000 ( 21) 0 6 4 h 3 1.093659 ( 5) 2 120.081 ( 14) 1 0.000 ( 22) 0 7 5 h 4 1.093659 ( 6) 2 120.081 ( 15) 1 0.000 ( 23) 0 8 6 h 5 1.093659 ( 7) 2 120.081 ( 16) 1 0.000 ( 24) 0 9 7 h 3 1.093659 ( 8) 2 120.081 ( 17) 1 180.000 ( 25) 0 10 8 h 4 1.093659 ( 9) 2 120.081 ( 18) 1 180.000 ( 26) 0 11 9 h 5 1.093659 ( 10) 2 120.081 ( 19) 1 180.000 ( 27) 0 ======================================================================== ============================================= variable value hessian ============================================= cx 0.9941646 angs 0.000000 ch 1.0936593 angs 0.000000 chx 120.0811184 degs 0.000000 ============================================= -------------- final energies after 10 cycles at 30.37 seconds -------------- electronic energy -185.0209042080 nuclear energy 69.4317141805 total energy -115.5891900275 linear search 1 function call 1 2 step 0.1000000E+01 function -0.1155892E+03 approximate derivative -0.1147312E+00 ================================================================================================================================= *************** commence new calculation - point 3 at 30.41 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 1.000000 ( 1) 3 1 c 2 0.888329 ( 2) 1 90.000 ( 11) 4 2 c 2 0.888329 ( 3) 1 90.000 ( 12) 3 120.000 ( 20) 0 5 3 c 2 0.888329 ( 4) 1 90.000 ( 13) 3 -120.000 ( 21) 0 6 4 h 3 1.087319 ( 5) 2 120.362 ( 14) 1 0.000 ( 22) 0 7 5 h 4 1.087319 ( 6) 2 120.362 ( 15) 1 0.000 ( 23) 0 8 6 h 5 1.087319 ( 7) 2 120.362 ( 16) 1 0.000 ( 24) 0 9 7 h 3 1.087319 ( 8) 2 120.362 ( 17) 1 180.000 ( 25) 0 10 8 h 4 1.087319 ( 9) 2 120.362 ( 18) 1 180.000 ( 26) 0 11 9 h 5 1.087319 ( 10) 2 120.362 ( 19) 1 180.000 ( 27) 0 ======================================================================== ============================================= variable value hessian ============================================= cx 0.8883292 angs 0.000000 ch 1.0873185 angs 0.000000 chx 120.3622368 degs 0.000000 ============================================= -------------- final energies after 10 cycles at 36.40 seconds -------------- electronic energy -190.4794811424 nuclear energy 74.8185515841 total energy -115.6609295583 current bounds are: 0.0000000000E+00 -0.1154595388E+03 0.1000000000E+14 0.1000000000E+14 linear search 1 function call 2 3 step 0.2000000E+01 function -0.1156609E+03 approximate derivative -0.4278369E-01 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0398565 0.0398565 0.0000000 0.0037941 -0.0037941 0.0000000 0.0037941 -0.0037941 e/y -0.0230112 -0.0230112 0.0460223 0.0021905 0.0021905 -0.0043810 0.0021905 0.0021905 e/z 0.0000000 0.0000000 0.0000000 -0.0105134 -0.0105134 0.0105134 0.0105134 0.0105134 atom 9 e/x 0.0000000 e/y -0.0043810 e/z -0.0105134 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 0.000000 ( 1) 1 c 2 0.037260 ( 2) 1 0.000000 ( 11) 2 c 2 0.037260 ( 3) 1 0.000000 ( 12) 3 0.000000 ( 20) 0 3 c 2 0.037260 ( 4) 1 0.000000 ( 13) 3 0.000000 ( 21) 0 4 h 3 0.006857 ( 5) 2 -0.018686 ( 14) 1 0.000000 ( 22) 0 5 h 4 0.006857 ( 6) 2 -0.018686 ( 15) 1 0.000000 ( 23) 0 6 h 5 0.006857 ( 7) 2 -0.018686 ( 16) 1 0.000000 ( 24) 0 7 h 3 0.006857 ( 8) 2 -0.018686 ( 17) 1 0.000000 ( 25) 0 8 h 4 0.006857 ( 9) 2 -0.018686 ( 18) 1 0.000000 ( 26) 0 9 h 5 0.006857 ( 10) 2 -0.018686 ( 19) 1 0.000000 ( 27) 0 ======================================================================== ========================= linear search....complete....f= -0.1156609E+03 x= 0.2000000E+01 gradx= -0.2339928E-01 esth= 0.5791168E-01 ========================= ===================== force constant matrix ===================== 1.2216 1.7374 2.0605 1 2 3 1 1.5202 -0.0109 0.2544 2 -0.0109 2.0598 0.0204 3 0.2544 0.0204 1.4394 ------------------ lowest eigenvector ------------------ -0.648846 -0.026973 0.760442 ********************************************************************************************************************************* control parameters for line search no. 2 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space 0.1117810E+00 0.4114192E-01 -0.1121180E+00 step in x-space -0.8941350E-01 -0.2137929E-01 0.9399839E-01 current position in x-space 0.1678699E+01 0.2054735E+01 0.2100717E+01 information on convergence ========================== maximum step 0.09399839 convergence? 0.00300000 no average step 0.04382737 convergence? 0.00200000 no maximum gradient 0.11211798 convergence? 0.00075000 no average gradient 0.05452634 convergence? 0.00050000 no estimated energy lowering -0.2141322799E-01 linear search 2 function call 0 3 step 0.0000000E+00 function -0.1156609E+03 approximate derivative -0.2141323E-01 ================================================================================================================================= *************** commence new calculation - point 4 at 52.45 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 1.000000 ( 1) 3 1 c 2 0.841014 ( 2) 1 90.000 ( 11) 4 2 c 2 0.841014 ( 3) 1 90.000 ( 12) 3 120.000 ( 20) 0 5 3 c 2 0.841014 ( 4) 1 90.000 ( 13) 3 -120.000 ( 21) 0 6 4 h 3 1.076005 ( 5) 2 125.748 ( 14) 1 0.000 ( 22) 0 7 5 h 4 1.076005 ( 6) 2 125.748 ( 15) 1 0.000 ( 23) 0 8 6 h 5 1.076005 ( 7) 2 125.748 ( 16) 1 0.000 ( 24) 0 9 7 h 3 1.076005 ( 8) 2 125.748 ( 17) 1 180.000 ( 25) 0 10 8 h 4 1.076005 ( 9) 2 125.748 ( 18) 1 180.000 ( 26) 0 11 9 h 5 1.076005 ( 10) 2 125.748 ( 19) 1 180.000 ( 27) 0 ======================================================================== ============================================= variable value hessian ============================================= cx 0.8410136 angs 1.520244 ch 1.0760051 angs 2.059816 chx 125.7479476 degs 1.439417 ============================================= -------------- final energies after 10 cycles at 58.47 seconds -------------- electronic energy -193.0552698429 nuclear energy 77.3960212370 total energy -115.6592486059 linear search 2 function call 1 4 step 0.1000000E+01 function -0.1156592E+03 approximate derivative 0.2477513E-01 ================================================================================================================================= *************** commence new calculation - point 5 at 58.51 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 1.000000 ( 1) 3 1 c 2 0.866393 ( 2) 1 90.000 ( 11) 4 2 c 2 0.866393 ( 3) 1 90.000 ( 12) 3 120.000 ( 20) 0 5 3 c 2 0.866393 ( 4) 1 90.000 ( 13) 3 -120.000 ( 21) 0 6 4 h 3 1.082074 ( 5) 2 122.859 ( 14) 1 0.000 ( 22) 0 7 5 h 4 1.082074 ( 6) 2 122.859 ( 15) 1 0.000 ( 23) 0 8 6 h 5 1.082074 ( 7) 2 122.859 ( 16) 1 0.000 ( 24) 0 9 7 h 3 1.082074 ( 8) 2 122.859 ( 17) 1 180.000 ( 25) 0 10 8 h 4 1.082074 ( 9) 2 122.859 ( 18) 1 180.000 ( 26) 0 11 9 h 5 1.082074 ( 10) 2 122.859 ( 19) 1 180.000 ( 27) 0 ======================================================================== ============================================= variable value hessian ============================================= cx 0.8663934 angs 1.520244 ch 1.0820735 angs 2.059816 chx 122.8590877 degs 1.439417 ============================================= -------------- final energies after 10 cycles at 64.50 seconds -------------- electronic energy -191.6401584264 nuclear energy 75.9740389706 total energy -115.6661194558 current bounds are: 0.0000000000E+00 -0.1156609296E+03 0.1000000000E+01 -0.1156592486E+03 linear search 2 function call 2 5 step 0.4636066E+00 function -0.1156661E+03 approximate derivative -0.6622023E-04 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0022929 -0.0022929 0.0000000 0.0000605 -0.0000605 0.0000000 0.0000605 -0.0000605 e/y 0.0013238 0.0013238 -0.0026476 0.0000349 0.0000349 -0.0000698 0.0000349 0.0000349 e/z 0.0000000 0.0000000 0.0000000 -0.0017308 -0.0017308 0.0017308 0.0017308 0.0017308 atom 9 e/x 0.0000000 e/y -0.0000698 e/z -0.0017308 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 0.000000 ( 1) 1 c 2 -0.002787 ( 2) 1 0.000000 ( 11) 2 c 2 -0.002787 ( 3) 1 0.000000 ( 12) 3 0.000000 ( 20) 0 3 c 2 -0.002787 ( 4) 1 0.000000 ( 13) 3 0.000000 ( 21) 0 4 h 3 0.001416 ( 5) 2 -0.002040 ( 14) 1 0.000000 ( 22) 0 5 h 4 0.001416 ( 6) 2 -0.002040 ( 15) 1 0.000000 ( 23) 0 6 h 5 0.001416 ( 7) 2 -0.002040 ( 16) 1 0.000000 ( 24) 0 7 h 3 0.001416 ( 8) 2 -0.002040 ( 17) 1 0.000000 ( 25) 0 8 h 4 0.001416 ( 9) 2 -0.002040 ( 18) 1 0.000000 ( 26) 0 9 h 5 0.001416 ( 10) 2 -0.002040 ( 19) 1 0.000000 ( 27) 0 ======================================================================== ========================= linear search....complete....f= -0.1156661E+03 x= 0.4636066E+00 gradx= -0.5846132E-03 esth= 0.4800793E-01 ========================= ===================== force constant matrix ===================== 1.6716 2.0223 2.7141 1 2 3 1 2.4315 0.1805 -0.4030 2 0.1805 2.0911 -0.1019 3 -0.4030 -0.1019 1.8854 ------------------ lowest eigenvector ------------------ 0.465758 0.014458 0.884794 ********************************************************************************************************************************* control parameters for line search no. 3 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space -0.8361872E-02 0.8495796E-02 -0.1224110E-01 step in x-space 0.4960382E-02 -0.4133856E-02 0.7329331E-02 current position in x-space 0.1637247E+01 0.2044823E+01 0.2144296E+01 information on convergence ========================== maximum step 0.00732933 convergence? 0.00300000 no average step 0.00325599 convergence? 0.00200000 no maximum gradient 0.01224110 convergence? 0.00075000 no average gradient 0.00569546 convergence? 0.00050000 no estimated energy lowering -0.1663175285E-03 linear search 3 function call 0 5 step 0.0000000E+00 function -0.1156661E+03 approximate derivative -0.1663175E-03 ================================================================================================================================= *************** commence new calculation - point 6 at 80.62 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 1.000000 ( 1) 3 1 c 2 0.869018 ( 2) 1 90.000 ( 11) 4 2 c 2 0.869018 ( 3) 1 90.000 ( 12) 3 120.000 ( 20) 0 5 3 c 2 0.869018 ( 4) 1 90.000 ( 13) 3 -120.000 ( 21) 0 6 4 h 3 1.079886 ( 5) 2 123.279 ( 14) 1 0.000 ( 22) 0 7 5 h 4 1.079886 ( 6) 2 123.279 ( 15) 1 0.000 ( 23) 0 8 6 h 5 1.079886 ( 7) 2 123.279 ( 16) 1 0.000 ( 24) 0 9 7 h 3 1.079886 ( 8) 2 123.279 ( 17) 1 180.000 ( 25) 0 10 8 h 4 1.079886 ( 9) 2 123.279 ( 18) 1 180.000 ( 26) 0 11 9 h 5 1.079886 ( 10) 2 123.279 ( 19) 1 180.000 ( 27) 0 ======================================================================== ============================================= variable value hessian ============================================= cx 0.8690183 angs 2.431537 ch 1.0798860 angs 2.091139 chx 123.2790275 degs 1.885423 ============================================= -------------- final energies after 9 cycles at 86.49 seconds -------------- electronic energy -191.5105730574 nuclear energy 75.8444514984 total energy -115.6661215590 linear search 3 function call 1 6 step 0.1000000E+01 function -0.1156661E+03 approximate derivative 0.1621111E-03 ================================================================================================================================= *************** commence new calculation - point 7 at 86.52 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 1.000000 ( 1) 3 1 c 2 0.867723 ( 2) 1 90.000 ( 11) 4 2 c 2 0.867723 ( 3) 1 90.000 ( 12) 3 120.000 ( 20) 0 5 3 c 2 0.867723 ( 4) 1 90.000 ( 13) 3 -120.000 ( 21) 0 6 4 h 3 1.080966 ( 5) 2 123.072 ( 14) 1 0.000 ( 22) 0 7 5 h 4 1.080966 ( 6) 2 123.072 ( 15) 1 0.000 ( 23) 0 8 6 h 5 1.080966 ( 7) 2 123.072 ( 16) 1 0.000 ( 24) 0 9 7 h 3 1.080966 ( 8) 2 123.072 ( 17) 1 180.000 ( 25) 0 10 8 h 4 1.080966 ( 9) 2 123.072 ( 18) 1 180.000 ( 26) 0 11 9 h 5 1.080966 ( 10) 2 123.072 ( 19) 1 180.000 ( 27) 0 ======================================================================== ============================================= variable value hessian ============================================= cx 0.8677226 angs 2.431537 ch 1.0809657 angs 2.091139 chx 123.0717468 degs 1.885423 ============================================= -------------- final energies after 9 cycles at 92.41 seconds -------------- electronic energy -191.5743875849 nuclear energy 75.9082259845 total energy -115.6661616004 current bounds are: 0.0000000000E+00 -0.1156661195E+03 0.1000000000E+01 -0.1156661216E+03 linear search 3 function call 2 7 step 0.5064039E+00 function -0.1156662E+03 approximate derivative 0.1673448E-08 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005180 0.0005180 0.0000000 -0.0000945 0.0000945 0.0000000 -0.0000945 0.0000945 e/y -0.0002991 -0.0002991 0.0005981 -0.0000546 -0.0000546 0.0001091 -0.0000546 -0.0000546 e/z 0.0000000 0.0000000 0.0000000 -0.0002621 -0.0002621 0.0002621 0.0002621 0.0002621 atom 9 e/x 0.0000000 e/y 0.0001091 e/z -0.0002621 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 0.000000 ( 1) 1 c 2 0.000816 ( 2) 1 0.000000 ( 11) 2 c 2 0.000816 ( 3) 1 0.000000 ( 12) 3 0.000000 ( 20) 0 3 c 2 0.000816 ( 4) 1 0.000000 ( 13) 3 0.000000 ( 21) 0 4 h 3 0.000279 ( 5) 2 -0.000105 ( 14) 1 0.000000 ( 22) 0 5 h 4 0.000279 ( 6) 2 -0.000105 ( 15) 1 0.000000 ( 23) 0 6 h 5 0.000279 ( 7) 2 -0.000105 ( 16) 1 0.000000 ( 24) 0 7 h 3 0.000279 ( 8) 2 -0.000105 ( 17) 1 0.000000 ( 25) 0 8 h 4 0.000279 ( 9) 2 -0.000105 ( 18) 1 0.000000 ( 26) 0 9 h 5 0.000279 ( 10) 2 -0.000105 ( 19) 1 0.000000 ( 27) 0 ======================================================================== ========================= linear search....complete....f= -0.1156662E+03 x= 0.5064039E+00 gradx= 0.5864468E-06 esth= 0.3286900E-03 ========================= ===================== force constant matrix ===================== 1.9392 2.5192 3.7219 1 2 3 1 3.3939 -0.2648 0.4664 2 -0.2648 2.2076 -0.4133 3 0.4664 -0.4133 2.5788 ------------------ lowest eigenvector ------------------ -0.027282 0.830381 0.556528 ********************************************************************************************************************************* control parameters for line search no. 4 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space 0.2448965E-02 0.1675166E-02 -0.6325895E-03 step in x-space -0.8209229E-03 -0.8078135E-03 0.2642965E-03 current position in x-space 0.1639759E+01 0.2042730E+01 0.2148007E+01 information on convergence ========================== maximum step 0.00082092 convergence? 0.00300000 yes average step 0.00039389 convergence? 0.00200000 yes maximum gradient 0.00244896 convergence? 0.00075000 no average gradient 0.00101126 convergence? 0.00050000 no estimated energy lowering -0.3530824037E-05 linear search 4 function call 0 7 step 0.0000000E+00 function -0.1156662E+03 gradient -0.3530824E-05 ================================================================================================================================= *************** commence new calculation - point 8 at 108.51 seconds *************** ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 1.000000 ( 1) 3 1 c 2 0.867288 ( 2) 1 90.000 ( 11) 4 2 c 2 0.867288 ( 3) 1 90.000 ( 12) 3 120.000 ( 20) 0 5 3 c 2 0.867288 ( 4) 1 90.000 ( 13) 3 -120.000 ( 21) 0 6 4 h 3 1.080538 ( 5) 2 123.087 ( 14) 1 0.000 ( 22) 0 7 5 h 4 1.080538 ( 6) 2 123.087 ( 15) 1 0.000 ( 23) 0 8 6 h 5 1.080538 ( 7) 2 123.087 ( 16) 1 0.000 ( 24) 0 9 7 h 3 1.080538 ( 8) 2 123.087 ( 17) 1 180.000 ( 25) 0 10 8 h 4 1.080538 ( 9) 2 123.087 ( 18) 1 180.000 ( 26) 0 11 9 h 5 1.080538 ( 10) 2 123.087 ( 19) 1 180.000 ( 27) 0 ======================================================================== ============================================= variable value hessian ============================================= cx 0.8672882 angs 3.393917 ch 1.0805383 angs 2.207567 chx 123.0868899 degs 2.578839 ============================================= -------------- final energies after 6 cycles at 114.05 seconds -------------- electronic energy -191.6084605691 nuclear energy 75.9422976364 total energy -115.6661629327 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0000181 0.0000181 0.0000000 0.0000603 -0.0000603 0.0000000 0.0000603 -0.0000603 e/y -0.0000104 -0.0000104 0.0000209 0.0000348 0.0000348 -0.0000696 0.0000348 0.0000348 e/z 0.0000000 0.0000000 0.0000000 0.0000884 0.0000884 -0.0000884 -0.0000884 -0.0000884 atom 9 e/x 0.0000000 e/y -0.0000696 e/z 0.0000884 ======================================================================== internal coordinate forces (hartrees/bohr or /radian) cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ x x 1 0.000000 ( 1) 1 c 2 -0.000118 ( 2) 1 0.000000 ( 11) 2 c 2 -0.000118 ( 3) 1 0.000000 ( 12) 3 0.000000 ( 20) 0 3 c 2 -0.000118 ( 4) 1 0.000000 ( 13) 3 0.000000 ( 21) 0 4 h 3 -0.000112 ( 5) 2 -0.000021 ( 14) 1 0.000000 ( 22) 0 5 h 4 -0.000112 ( 6) 2 -0.000021 ( 15) 1 0.000000 ( 23) 0 6 h 5 -0.000112 ( 7) 2 -0.000021 ( 16) 1 0.000000 ( 24) 0 7 h 3 -0.000112 ( 8) 2 -0.000021 ( 17) 1 0.000000 ( 25) 0 8 h 4 -0.000112 ( 9) 2 -0.000021 ( 18) 1 0.000000 ( 26) 0 9 h 5 -0.000112 ( 10) 2 -0.000021 ( 19) 1 0.000000 ( 27) 0 ======================================================================== linear search 4 function call 1 8 step 0.1000000E+01 function -0.1156662E+03 gradient 0.8018832E-06 ========================= linear search....complete....f= -0.1156662E+03 x= 0.1000000E+01 gradx= 0.8018832E-06 esth= 0.4332707E-05 ========================= ===================== force constant matrix ===================== 2.0256 2.9128 3.7816 1 2 3 1 3.5101 0.0926 0.5759 2 0.0926 2.6846 -0.3889 3 0.5759 -0.3889 2.5252 ------------------ lowest eigenvector ------------------ -0.338069 0.513041 0.788986 ********************************************************************************************************************************* control parameters for line search no. 5 ========================================= line search termination criterion 0.600000 parameter convergence precision 0.003000 line search termination restriction distance 0.200000 gradients in x-space -0.3551253E-03 -0.6722777E-03 -0.1238090E-03 step in x-space 0.8292669E-04 0.2576674E-03 0.6979519E-04 current position in x-space 0.1638938E+01 0.2041922E+01 0.2148271E+01 information on convergence ========================== maximum step 0.00025767 convergence? 0.00300000 yes average step 0.00009318 convergence? 0.00200000 yes maximum gradient 0.00067228 convergence? 0.00075000 yes average gradient 0.00025677 convergence? 0.00050000 yes estimated energy lowering -0.2113146894E-06 ********************** optimization converged ********************** end of optimization at 130.34 seconds 1 ================================================================================================================= s u m m a r y o f s e a r c h i n f o r m a t i o n ================================================================================================================= line function gradient function value position gmax grms comments searches calls calls ================================================================================================================= 0 1 1 -0.1154595388E+03 0.00000E+00 0.71712E+00 0.24088E+00 intialisation 1 2 1 -0.1155891900E+03 0.10000E+01 0.71712E+00 0.24088E+00 line search for minimum 1 3 2 -0.1156609296E+03 0.20000E+01 0.11212E+00 0.54526E-01 line search for minimum 2 4 2 -0.1156592486E+03 0.10000E+01 0.11212E+00 0.54526E-01 line search for minimum 2 5 3 -0.1156661195E+03 0.46361E+00 0.12241E-01 0.56955E-02 line search for minimum 3 6 3 -0.1156661216E+03 0.10000E+01 0.12241E-01 0.56955E-02 line search for minimum 3 7 4 -0.1156661616E+03 0.50640E+00 0.24490E-02 0.10113E-02 line search for minimum 4 8 5 -0.1156661629E+03 0.10000E+01 0.67228E-03 0.25677E-03 line search for minimum ================================================================================================================= ********************** geometry of last point ********************** =============================== bond lengths in bohr (angstrom) =============================== 1--2 2.8387233 1--3 2.8387233 1--4 2.0419220 1--7 2.0419220 2--3 2.8387233 2--5 2.0419220 2--8 2.0419220 (1.5021873) (1.5021873) (1.0805383) (1.0805383) (1.5021873) (1.0805383) (1.0805383) 3--6 2.0419220 3--9 2.0419220 (1.0805383) (1.0805383) =========== bond angles =========== 1--2--3 60.000000 1--2--5 118.214394 1--2--8 118.214394 1--3--2 60.000000 1--3--6 118.214394 1--3--9 118.214394 2--1--3 60.000000 2--1--4 118.214394 2--1--7 118.214394 2--3--6 118.214394 2--3--9 118.214394 3--1--4 118.214394 3--1--7 118.214394 3--2--5 118.214394 3--2--8 118.214394 4--1--7 113.826220 5--2--8 113.826220 6--3--9 113.826220 =============== dihedral angles =============== 3--1--2--5 108.044724 3--1--2--8 -108.044724 4--1--2--3 -108.044724 4--1--2--5 0.000000 4--1--2--8 143.910553 7--1--2--3 108.044724 7--1--2--5 -143.910553 7--1--2--8 0.000000 2--1--3--6 108.044724 2--1--3--9 -108.044724 4--1--3--2 108.044724 4--1--3--6 -143.910553 4--1--3--9 0.000000 7--1--3--2 -108.044724 7--1--3--6 0.000000 7--1--3--9 143.910553 1--2--3--6 -108.044724 1--2--3--9 108.044724 5--2--3--1 -108.044724 5--2--3--6 143.910553 5--2--3--9 0.000000 8--2--3--1 108.044724 8--2--3--6 0.000000 8--2--3--9 -143.910553 ======================================================================== z-matrix (angstroms and degrees) cd cent atom n1 length n2 alpha n3 beta j ------------------------------------------------------------------------ 1 x 2 x 1 1.000000 ( 1) 3 1 c 2 0.867288 ( 2) 1 90.000 ( 11) 4 2 c 2 0.867288 ( 3) 1 90.000 ( 12) 3 120.000 ( 20) 0 5 3 c 2 0.867288 ( 4) 1 90.000 ( 13) 3 -120.000 ( 21) 0 6 4 h 3 1.080538 ( 5) 2 123.087 ( 14) 1 0.000 ( 22) 0 7 5 h 4 1.080538 ( 6) 2 123.087 ( 15) 1 0.000 ( 23) 0 8 6 h 5 1.080538 ( 7) 2 123.087 ( 16) 1 0.000 ( 24) 0 9 7 h 3 1.080538 ( 8) 2 123.087 ( 17) 1 180.000 ( 25) 0 10 8 h 4 1.080538 ( 9) 2 123.087 ( 18) 1 180.000 ( 26) 0 11 9 h 5 1.080538 ( 10) 2 123.087 ( 19) 1 180.000 ( 27) 0 ======================================================================== ============================================= variable value hessian ============================================= cx 0.8672882 angs 3.510108 ch 1.0805383 angs 2.684636 chx 123.0868899 degs 2.525248 ============================================= =================== nuclear coordinates =================== atom x y z chg 1 c -1.419362 -0.819469 0.000000 6.000000 2 c 1.419362 -0.819469 0.000000 6.000000 3 c 0.000000 1.638938 0.000000 6.000000 4 h -2.384726 -1.376822 -1.710811 1.000000 5 h 2.384726 -1.376822 -1.710811 1.000000 6 h 0.000000 2.753644 1.710811 1.000000 7 h -2.384726 -1.376822 1.710811 1.000000 8 h 2.384726 -1.376822 1.710811 1.000000 9 h 0.000000 2.753644 -1.710811 1.000000 ================================================================================================================================= cyclopropaan sto3g demonstration ================================================================================ nuclear energy = 75.942297636422 electronic energy = -191.608460569108 total energy = -115.666162932686 =============================================== m.o. irrep orbital energy orbital occupancy =============================================== 1 1 -11.03688766 2.0000000 2 3 -11.03688766 2.0000000 3 1 -11.03683747 2.0000000 4 1 -1.08999368 2.0000000 5 1 -0.78369146 2.0000000 6 3 -0.78369146 2.0000000 7 2 -0.64043407 2.0000000 8 1 -0.59054438 2.0000000 9 4 -0.48015971 2.0000000 10 2 -0.48015971 2.0000000 11 1 -0.38488381 2.0000000 12 3 -0.38488381 2.0000000 13 3 0.49567894 0.0000000 14 2 0.57067358 0.0000000 15 1 0.67929223 0.0000000 16 3 0.71348738 0.0000000 17 1 0.71348738 0.0000000 18 1 0.79431131 0.0000000 19 3 0.79431131 0.0000000 20 4 0.85469369 0.0000000 21 2 0.85469369 0.0000000 =============================================== ================== molecular orbitals ================== -11.0369 -11.0369 -11.0368 -1.0900 -0.7837 -0.7837 -0.6404 -0.5905 -0.4802 -0.4802 -0.3849 -0.3849 1 2 3 4 5 6 7 8 9 10 11 12 1 1 c s -0.4048 -0.7012 0.5732 0.1417 0.0843 0.1460 0.0000 -0.0092 0.0000 0.0000 0.0097 -0.0168 2 1 c s -0.0173 -0.0300 0.0155 -0.3533 -0.2612 -0.4524 0.0000 0.0452 0.0000 0.0000 -0.0557 0.0966 3 1 c x 0.0000 -0.0040 -0.0019 -0.1035 -0.0032 0.1460 0.0000 -0.3231 0.0000 0.0000 -0.4092 0.0895 4 1 c y -0.0040 0.0000 -0.0011 -0.0598 0.1497 -0.0032 0.0000 -0.1866 0.0000 0.0000 0.3830 0.4092 5 1 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3259 0.0000 -0.4059 0.2344 0.0000 0.0000 6 2 c s -0.4048 0.7012 0.5732 0.1417 0.0843 -0.1460 0.0000 -0.0092 0.0000 0.0000 0.0097 0.0168 7 2 c s -0.0173 0.0300 0.0155 -0.3533 -0.2612 0.4524 0.0000 0.0452 0.0000 0.0000 -0.0557 -0.0966 8 2 c x 0.0000 -0.0040 0.0019 0.1035 0.0032 0.1460 0.0000 0.3231 0.0000 0.0000 0.4092 0.0895 9 2 c y -0.0040 0.0000 -0.0011 -0.0598 0.1497 0.0032 0.0000 -0.1866 0.0000 0.0000 0.3830 -0.4092 10 2 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3259 0.0000 0.4059 0.2344 0.0000 0.0000 11 3 c s 0.8097 0.0000 0.5732 0.1417 -0.1686 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0194 0.0000 12 3 c s 0.0346 0.0000 0.0155 -0.3533 0.5223 0.0000 0.0000 0.0452 0.0000 0.0000 0.1115 0.0000 13 3 c x 0.0000 -0.0040 0.0000 0.0000 0.0000 0.1515 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6193 14 3 c y -0.0040 0.0000 0.0021 0.1195 0.1442 0.0000 0.0000 0.3731 0.0000 0.0000 -0.3258 0.0000 15 3 c z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3259 0.0000 0.0000 -0.4687 0.0000 0.0000 16 4 h s 0.0028 0.0049 -0.0039 -0.0676 -0.1145 -0.1983 -0.1931 0.1812 0.3312 -0.1912 0.0806 -0.1395 17 5 h s 0.0028 -0.0049 -0.0039 -0.0676 -0.1145 0.1983 -0.1931 0.1812 -0.3312 -0.1912 0.0806 0.1395 18 6 h s -0.0057 0.0000 -0.0039 -0.0676 0.2290 0.0000 0.1931 0.1812 0.0000 -0.3824 -0.1611 0.0000 19 7 h s 0.0028 0.0049 -0.0039 -0.0676 -0.1145 -0.1983 0.1931 0.1812 -0.3312 0.1912 0.0806 -0.1395 20 8 h s 0.0028 -0.0049 -0.0039 -0.0676 -0.1145 0.1983 0.1931 0.1812 0.3312 0.1912 0.0806 0.1395 21 9 h s -0.0057 0.0000 -0.0039 -0.0676 0.2290 0.0000 -0.1931 0.1812 0.0000 0.3824 -0.1611 0.0000 0.4957 0.5707 0.6793 0.7135 0.7135 13 14 15 16 17 1 1 c s 0.0000 0.0000 0.1013 -0.1966 0.1135 2 1 c s 0.0000 0.0000 -0.6679 1.2168 -0.7025 3 1 c x -0.3805 0.0000 0.3625 0.2644 0.0862 4 1 c y 0.6590 0.0000 0.2093 -0.0862 -0.3639 5 1 c z 0.0000 0.5425 0.0000 0.0000 0.0000 6 2 c s 0.0000 0.0000 0.1013 0.1966 0.1135 7 2 c s 0.0000 0.0000 -0.6679 -1.2168 -0.7025 8 2 c x -0.3805 0.0000 -0.3625 0.2644 -0.0862 9 2 c y -0.6590 0.0000 0.2093 0.0862 -0.3639 10 2 c z 0.0000 0.5425 0.0000 0.0000 0.0000 11 3 c s 0.0000 0.0000 0.1013 0.0000 -0.2270 12 3 c s 0.0000 0.0000 -0.6679 0.0000 1.4051 13 3 c x 0.7610 0.0000 0.0000 0.4137 0.0000 14 3 c y 0.0000 0.0000 -0.4186 0.0000 -0.2146 15 3 c z 0.0000 0.5425 0.0000 0.0000 0.0000 16 4 h s 0.0000 0.5122 0.5126 -0.5037 0.2908 17 5 h s 0.0000 0.5122 0.5126 0.5037 0.2908 18 6 h s 0.0000 -0.5122 0.5126 0.0000 -0.5816 19 7 h s 0.0000 -0.5122 0.5126 -0.5037 0.2908 20 8 h s 0.0000 -0.5122 0.5126 0.5037 0.2908 21 9 h s 0.0000 0.5122 0.5126 0.0000 -0.5816 --------------------------------------------------------------------------------------------------------------------------------- ********************* wavefunction analysis ********************* commence analysis at 130.66 seconds dipole moments nuclear electronic total x 0.0000000 0.0000000 0.0000000 y 0.0000000 0.0000000 0.0000000 z 0.0000000 0.0000000 0.0000000 total dipole moment = 0.0000000 (a.u.) : 0.0000000 (debye) --------------------------------------------------------------------------------------------------------------------------------- --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in ao's ----- 1 1 c s 1.99211 1.98516 2 1 c s 1.15040 1.00294 3 1 c x 0.93787 0.97160 4 1 c y 1.03382 1.06756 5 1 c z 1.02146 1.04135 6 2 c s 1.99211 1.98516 7 2 c s 1.15040 1.00294 8 2 c x 0.93787 0.97160 9 2 c y 1.03382 1.06756 10 2 c z 1.02146 1.04135 11 3 c s 1.99211 1.98516 12 3 c s 1.15040 1.00294 13 3 c x 1.08179 1.11554 14 3 c y 0.88989 0.92362 15 3 c z 1.02146 1.04135 16 4 h s 0.93218 0.96569 17 5 h s 0.93218 0.96569 18 6 h s 0.93218 0.96569 19 7 h s 0.93218 0.96569 20 8 h s 0.93218 0.96569 21 9 h s 0.93218 0.96569 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 6.13565 6.06863 2 c 6.0 6.13565 6.06863 3 c 6.0 6.13565 6.06863 4 h 1.0 0.93218 0.96569 5 h 1.0 0.93218 0.96569 6 h 1.0 0.93218 0.96569 7 h 1.0 0.93218 0.96569 8 h 1.0 0.93218 0.96569 9 h 1.0 0.93218 0.96569 end of wavefunction analysis at 131.03 seconds. --------------------------------------------------------------------------------------------------------------------------------- end of G A M E S S program at 131.04 seconds ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 1.85 1.41 3.00 1.20 vector generation 1.75 1.33 3.00 1.20 1e-integral evaluation 10.34 7.90 19.00 7.57 2e-integral evaluation 25.89 19.78 49.00 19.52 scf 9.52 7.27 20.00 7.97 1e-gradient integrals 43.56 33.28 82.00 32.67 2e-gradient integrals 34.69 26.51 66.00 26.29 wave-function analysis 0.38 0.29 1.00 0.40 other 2.90 2.22 8.00 3.19 ****************************************************************************** *summary of dumpfile on ed3 at block 1 * *current length= 117 blocks * *maximum length= 99999 blocks * *section type block length * 1 3 97 7 * 467 167 94 3 * 489 80 112 5 * 490 51 89 1 * 491 1 45 10 * 492 2 86 3 * 493 15 3 24 * 494 16 117 1 * 495 17 104 8 * 496 18 27 18 * 497 19 90 4 * 501 21 2 1 * 502 22 59 12 * 503 22 71 15 * 504 23 55 4 file positions lfn block length ==================== ed2 11 11 ed3 3 117 ed7 17 16 ********************************************************************************************************************************* * resource usage | * *-------------------------------------------------------------------------------------------------------------------------------* * user-time : 131.09 seconds | system-time : 4.38 seconds * * maximum resident set size utilized: 951 kb | integral shared memory size : 0 mb*clock-ticks * * integral unshared data size : 44351 mb*clock-ticks | integral unshared stack size : 5391 mb*clock-ticks * * page reclaims : 69 | page faults : 435 * * swaps : 0 | block input operations : 279 * * block output operations : 29 | number of messages sent : 0 * * number of messages received : 0 | number of signals received : 0 * * voluntary context switches : 173 | involuntary context switches : 3503 * *********************************************************************************************************************************