From owner-chemistry@ccl.net Thu Feb 21 11:25:01 2019 From: "Grigoriy Zhurko reg_zhurko]=[chemcraftprog.com" To: CCL Subject: CCL:G: I can't open the output gaussian in chemcraft to see the orbital Message-Id: <-53627-190221102944-22581-2EVL1gtqKRvkNv1Du0cysA(!)server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Thu, 21 Feb 2019 18:35:16 +0400 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko%%chemcraftprog.com] Hello, Chemcraft can visualize MOs from a Gaussian output files, if #gfinput is specified in the input file together with #POP(FULL) (not #gfprint as in your sample). Try to repeat your computation with this input file: %mem=8gb %nproc=2 #n B3LYP/6-31G(d,p) Opt freq gfinput pop=full iop(6/7=3) isofraxfe 0 1 C -4.31342 4.05922 -0.00000 C -5.50866 3.34330 0.00000 C -5.44984 1.90993 0.00000 C -4.19960 1.24771 0.00000 C -3.07617 3.42549 -0.00000 H -4.35314 5.14266 -0.00000 C -2.98819 2.00891 -0.00000 O -1.73021 1.45765 -0.00000 C -0.60797 2.18940 -0.00000 C -1.83432 4.25668 -0.00000 C -0.63211 3.67068 -0.00000 H -1.90059 5.34036 -0.00000 H 0.28383 4.25139 0.00000 O 0.43197 1.26237 -0.00000 O -6.64232 4.10620 0.00000 O -6.54644 1.11501 0.00000 H -7.46436 1.38480 0.00000 C -7.97204 3.75604 0.00000 H -8.57801 4.68542 -0.00000 H -8.22789 3.20031 0.92640 H -8.22789 3.20031 -0.92640 O -4.24841 -0.11349 0.00000 C -3.20005 -0.99279 -0.00000 H -3.59498 -2.02799 -0.00000 H -2.61167 -0.86181 0.93213 H -2.61167 -0.86181 -0.93213 Fe -0.89132 -0.21019 -0.00000 > Sent to CCL by: "Siti Khodijah" [khodijahdanemak[#]gmail.com] > I made an input in avogadro and I used gauusian to calculate the electron > density and things, then as a result I could open it through chemcraft > but to see the orbital's stuff in chemcraft's tools it could'n open. this > is the input: > %mem=8gb > %nproc=2 > #n B3LYP/6-31G(d,p) Opt freq gfprint pop=full iop(6/7=3) > isofraxfe > 0 1 > C -4.31342 4.05922 -0.00000 > C -5.50866 3.34330 0.00000 > C -5.44984 1.90993 0.00000 > C -4.19960 1.24771 0.00000 > C -3.07617 3.42549 -0.00000 > H -4.35314 5.14266 -0.00000 > C -2.98819 2.00891 -0.00000 > O -1.73021 1.45765 -0.00000 > C -0.60797 2.18940 -0.00000 > C -1.83432 4.25668 -0.00000 > C -0.63211 3.67068 -0.00000 > H -1.90059 5.34036 -0.00000 > H 0.28383 4.25139 0.00000 > O 0.43197 1.26237 -0.00000 > O -6.64232 4.10620 0.00000 > O -6.54644 1.11501 0.00000 > H -7.46436 1.38480 0.00000 > C -7.97204 3.75604 0.00000 > H -8.57801 4.68542 -0.00000 > H -8.22789 3.20031 0.92640 > H -8.22789 3.20031 -0.92640 > O -4.24841 -0.11349 0.00000 > C -3.20005 -0.99279 -0.00000 > H -3.59498 -2.02799 -0.00000 > H -2.61167 -0.86181 0.93213 > H -2.61167 -0.86181 -0.93213 > Fe -0.89132 -0.21019 -0.00000> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/