From 18f768cc28bf51656535eb7c6661ed34824e67da Mon Sep 17 00:00:00 2001 From: Cyrille Lavigne Date: Sun, 4 Oct 2020 14:33:47 -0400 Subject: [PATCH] Too many empty lines before the Hessian --- src/io/writer/gaussian.f90 | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/src/io/writer/gaussian.f90 b/src/io/writer/gaussian.f90 index 18363687d..c9c241bcb 100644 --- a/src/io/writer/gaussian.f90 +++ b/src/io/writer/gaussian.f90 @@ -67,13 +67,9 @@ subroutine writeResultsGaussianExternal(mol, unit, energy, dipole, gradient, hes ! First, we fake the polarizability and the dipole derivatives, which the ! Gaussian Manual says should be of this form, ! - ! Polar(I), I=1,6 3D20.12 - do i=1,6 - write(unit, '(3D20.12)') (/ 0.0, 0.0, 0.0 /) - enddo - - ! DDip(I), I=1,9*NAtoms 3D20.12 - do i=1,9 * mol%n + ! Polar(I), I=1,6 3D20.12 2 rows of 3 x 0.0 + ! DDip(I), I=1,9*NAtoms 3D20.12 9 x Natoms or 3 natoms rows of 3 x .0.0 + do i=1,3*mol%n + 2 write(unit, '(3D20.12)') (/ 0.0, 0.0, 0.0 /) enddo