O arquivo de sa´ıda cont´em as informa¸c˜oes de cada etapa e deve conter a frase Program Ended para garantir que este teve sua execu¸c˜ao finalizada com sucesso. O arquivo
de sa´ıda do c´alculo do cis-fluor-vic-fluor-trans-cloro-eteno pode ser visto abaixo. Arquivo de sa´ıda
--- Program that computes the CCFO model terms
--- Written by: Victor Holanda Rusu
Release date: Apr 2, 2009
--- Input settings --- Number of processors: 4 Memory set: 7580MB Method: mp2
Base set: aug-cc-pvtz Displacement value: 0.01
--- Input Geometry
--- ---
Read Geometry from file cisfluorvicfluortranscloroeteno-mp2.com H 1.10567 0.01083 0.00000 C 0.03062 0.01876 0.00000 C -0.62159 -1.13035 0.00000 F -0.52578 0.93850 0.00000 Cl -1.93482 -1.25898 0.00000 F -0.05894 -2.32381 0.00000 --- GAUSSIAN.com file Geometry
H 1.10567 0.01083 0.00000 C 0.03062 0.01876 0.00000 C -0.62159 -1.13035 0.00000 F -0.52578 0.93850 0.00000 Cl -1.93482 -1.25898 0.00000 F -0.05894 -2.32381 0.00000 --- CCFO Geometry
H 1.07508 0.00000 0.00000 C 0.00000 0.00000 0.00000 C -0.64372 -1.15389 0.00000 F -0.56317 0.91561 0.00000 Cl -1.95597 -1.29220 0.00000 F -0.07228 -2.34317 0.00000 --- Mulliken charges of GAUSSIAN.log
--- H 0.589649 C -0.347569 C 0.411416 F -0.303516 Cl -0.084057 F -0.265923 --- GAUSSIAN+X.com file Geometry
H 1.08508 0.00000 0.00000 C 0.00000 0.00000 0.00000 C -0.64372 -1.15389 0.00000 F -0.56317 0.91561 0.00000 Cl -1.95597 -1.29220 0.00000 F -0.07228 -2.34317 0.00000 --- Mulliken charges of GAUSSIAN+X.log
--- H 0.577464 C -0.340668 C 0.415754 F -0.302071 Cl -0.084716 F -0.265764 --- GAUSSIAN-X.com file Geometry
H 1.06508 0.00000 0.00000 C 0.00000 0.00000 0.00000 C -0.64372 -1.15389 0.00000
F -0.56317 0.91561 0.00000 Cl -1.95597 -1.29220 0.00000 F -0.07228 -2.34317 0.00000
--- Mulliken charges of GAUSSIAN-X.log
--- H 0.601486 C -0.353867 C 0.406756 F -0.304944 Cl -0.083392 F -0.266039 --- GAUSSIAN+Y.com file Geometry
H 1.07508 0.01000 0.00000 C 0.00000 0.00000 0.00000 C -0.64372 -1.15389 0.00000 F -0.56317 0.91561 0.00000 Cl -1.95597 -1.29220 0.00000 F -0.07228 -2.34317 0.00000 --- Mulliken charges of GAUSSIAN+Y.log
--- H 0.588464 C -0.347567 C 0.411727 F -0.302565 Cl -0.084044 F -0.266015 --- GAUSSIAN-Y.com file Geometry
H 1.07508 -0.01000 0.00000 C 0.00000 0.00000 0.00000 C -0.64372 -1.15389 0.00000 F -0.56317 0.91561 0.00000 Cl -1.95597 -1.29220 0.00000 F -0.07228 -2.34317 0.00000
--- Mulliken charges of GAUSSIAN-Y.log
--- H 0.590733 C -0.347457 C 0.411066 F -0.304416 Cl -0.084099 F -0.265827 --- GAUSSIAN+Z.com file Geometry
H 1.07508 0.00000 0.01000 C 0.00000 0.00000 0.00000 C -0.64372 -1.15389 0.00000 F -0.56317 0.91561 0.00000 Cl -1.95597 -1.29220 0.00000 F -0.07228 -2.34317 0.00000 --- Mulliken charges of GAUSSIAN+Z.log
--- H 0.589541 C -0.347490 C 0.411428 F -0.303503 Cl -0.084063 F -0.265913 --- GAUSSIAN-Z.com file Geometry
H 1.07508 0.00000 -0.01000 C 0.00000 0.00000 0.00000 C -0.64372 -1.15389 0.00000 F -0.56317 0.91561 0.00000 Cl -1.95597 -1.29220 0.00000 F -0.07228 -2.34317 0.00000 --- Mulliken charges of GAUSSIAN-Z.log
--- H 0.589515 C -0.347487 C 0.411438 F -0.303485 Cl -0.084063 F -0.265918 --- GAUSSIAN-freq.com file Geometry
H 1.07508 0.00000 0.00000 C 0.00000 0.00000 0.00000 C -0.64372 -1.15389 0.00000 F -0.56317 0.91561 0.00000 Cl -1.95597 -1.29220 0.00000 F -0.07228 -2.34317 0.00000 --- Atomic Polar Tensor for atom 1: H
--- 0.0450708144 -0.0501808690 0.0000000000 0.0267060905 0.0339476788 0.0000000000 0.0000000000 0.0000000000 0.1907596110 --- Charge Matrix 0.5896490000 0.0000000000 0.0000000000 0.0000000000 0.5896490000 0.0000000000 0.0000000000 0.0000000000 0.5896490000 --- Charge Flux Matrix
-1.5459732413 -0.2058853570 0.0000000000 0.2826622912 -0.0926815614 0.0000000000 0.0000000000 0.0000000000 0.0000000000 --- Overlap Matrix 1.0013950557 0.1557044880 0.0000000000
-0.2559562007 -0.4630197598 0.0000000000 0.0000000000 0.0000000000 -0.3988893890
--- Program Ended
--- Fim do arquivo de sa´ıda
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