diff --git a/QA/tests/ch3_m06-hf/ch3_m06-hf.nw b/QA/tests/ch3_m06-hf/ch3_m06-hf.nw index 70fb1da51f..fb2d13b358 100644 --- a/QA/tests/ch3_m06-hf/ch3_m06-hf.nw +++ b/QA/tests/ch3_m06-hf/ch3_m06-hf.nw @@ -1,7 +1,7 @@ echo title "M06-HF/6-31+G* CH3 force " -start ch3 +start geometry C 0.000000 0.000000 0.000000 diff --git a/QA/tests/ch3f-lc-wpbe/ch3f-lc-wpbe.nw b/QA/tests/ch3f-lc-wpbe/ch3f-lc-wpbe.nw index 1cb54441ac..4fd2812a61 100644 --- a/QA/tests/ch3f-lc-wpbe/ch3f-lc-wpbe.nw +++ b/QA/tests/ch3f-lc-wpbe/ch3f-lc-wpbe.nw @@ -1,5 +1,5 @@ echo -start ch3f-lc-wpbe +start title ch3f-lc-wpbe geometry notrans noautoz units angstrom nocenter diff --git a/QA/tests/ch3f-lc-wpbeh/ch3f-lc-wpbeh.nw b/QA/tests/ch3f-lc-wpbeh/ch3f-lc-wpbeh.nw index 43b8d34540..1e7585cb22 100644 --- a/QA/tests/ch3f-lc-wpbeh/ch3f-lc-wpbeh.nw +++ b/QA/tests/ch3f-lc-wpbeh/ch3f-lc-wpbeh.nw @@ -1,5 +1,5 @@ echo -start ch3f-lc-wpbeh +start title ch3f-lc-wpbeh geometry notrans noautoz units angstrom nocenter diff --git a/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw b/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw index 22993b3702..1a12230bef 100644 --- a/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw +++ b/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw @@ -1,6 +1,6 @@ echo -start ch3f_cosmo_efg_1 +start title ch3f_cosmo_efg_1 geometry noautoz units angstrom nocenter diff --git a/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw b/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw index da77084d2e..d449d6729c 100644 --- a/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw +++ b/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw @@ -1,6 +1,6 @@ echo -start ch3f_cosmo_efg_2 +start title ch3f_cosmo_efg_2 geometry noautoz units angstrom nocenter diff --git a/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw b/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw index 7ac94055ee..c1ffe24bb5 100644 --- a/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw +++ b/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw @@ -1,6 +1,6 @@ echo -start ch3f_notrans_bq +start title ch3f_notrans_bq geometry noautoz units angstrom nocenter diff --git a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw index bd1e49a425..00d7682e0e 100644 --- a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw +++ b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw @@ -1,6 +1,6 @@ echo -start ch3f_notrans_cosmo_dat +start title ch3f_notrans_cosmo geometry noautoz units angstrom nocenter diff --git a/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw b/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw index 00d211c2d2..0ef62b3cdc 100644 --- a/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw +++ b/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw @@ -1,6 +1,6 @@ echo -start ch3f_trans_bq +start title ch3f_trans_bq geometry noautoz units angstrom nocenter diff --git a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw index 2c794df0cc..50449272c9 100644 --- a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw +++ b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw @@ -1,5 +1,5 @@ echo -start ch3f_trans_cam_nmr +start title ch3f_trans_cam_nmr diff --git a/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw b/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw index 6d83128eab..723b7371eb 100644 --- a/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw +++ b/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw @@ -1,5 +1,5 @@ echo -start ch3f_trans_cosmo_dat +start title ch3f_trans_cosmo diff --git a/QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw b/QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw index 5eb6589d42..141a54848a 100644 --- a/QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw +++ b/QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw @@ -1,6 +1,6 @@ echo -start ch3f_zora_shielding +start title "ch3f_zora_shielding" diff --git a/QA/tests/ch3oh-transden/ch3oh-transden.nw b/QA/tests/ch3oh-transden/ch3oh-transden.nw index 2e4384e4e6..de87b5cac7 100644 --- a/QA/tests/ch3oh-transden/ch3oh-transden.nw +++ b/QA/tests/ch3oh-transden/ch3oh-transden.nw @@ -1,6 +1,6 @@ echo -start ch3oh-transden +start title ch3oh-transden diff --git a/QA/tests/ch3radical_rot/ch3radical_rot.nw b/QA/tests/ch3radical_rot/ch3radical_rot.nw index 83f0ed1207..275f892e41 100644 --- a/QA/tests/ch3radical_rot/ch3radical_rot.nw +++ b/QA/tests/ch3radical_rot/ch3radical_rot.nw @@ -1,7 +1,7 @@ echo -start ch3radical_rot +start title ch3radical_rot geometry noautoz units angstrom nocenter diff --git a/QA/tests/ch3radical_rot_mp/ch3radical_rot_mp.nw b/QA/tests/ch3radical_rot_mp/ch3radical_rot_mp.nw index a07e6848aa..034076e1c2 100644 --- a/QA/tests/ch3radical_rot_mp/ch3radical_rot_mp.nw +++ b/QA/tests/ch3radical_rot_mp/ch3radical_rot_mp.nw @@ -2,7 +2,7 @@ echo -start ch3radical_rot_mp +start title ch3radical_rot_mp geometry noautoz units angstrom nocenter diff --git a/QA/tests/ch3radical_unrot/ch3radical_unrot.nw b/QA/tests/ch3radical_unrot/ch3radical_unrot.nw index f7d052e0c2..dd39c3054c 100644 --- a/QA/tests/ch3radical_unrot/ch3radical_unrot.nw +++ b/QA/tests/ch3radical_unrot/ch3radical_unrot.nw @@ -1,6 +1,6 @@ echo -start ch3radical_unrot +start title ch3radical_unrot geometry noautoz units angstrom nocenter diff --git a/QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw b/QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw index 291a1b46f3..9500a23806 100644 --- a/QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw +++ b/QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw @@ -1,6 +1,6 @@ echo -start ch3radical_unrot_mp +start title ch3radical_unrot_mp geometry noautoz units angstrom nocenter diff --git a/QA/tests/cosmo_h3co/cosmo_h3co.nw b/QA/tests/cosmo_h3co/cosmo_h3co.nw index 8bc4185a6e..c2f58ba9af 100644 --- a/QA/tests/cosmo_h3co/cosmo_h3co.nw +++ b/QA/tests/cosmo_h3co/cosmo_h3co.nw @@ -1,6 +1,6 @@ echo -start h3co_dat +start geometry o 0.00000000 0.00000000 0.27851507 diff --git a/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.nw b/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.nw index c8f845e9fb..357c51f52d 100644 --- a/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.nw +++ b/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.nw @@ -1,6 +1,6 @@ echo -start h3co_dat +start geometry o 0.00000000 0.00000000 0.27851507 diff --git a/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.nw b/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.nw index f65125365d..d260c042f7 100644 --- a/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.nw +++ b/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.nw @@ -1,6 +1,6 @@ echo -start h3cona_dat +start geometry o 0.00000000 0.00000000 0.27851507 diff --git a/QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw b/QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw index 7908716036..77975499b1 100644 --- a/QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw +++ b/QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw @@ -5,7 +5,7 @@ echo title "ch4_2" -start ch4_2 +start geometry units angstroms noautoz C 0.00000000 0.00000000 1.78977169 diff --git a/QA/tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin.nw b/QA/tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin.nw index abed640396..c72b319489 100644 --- a/QA/tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin.nw +++ b/QA/tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin.nw @@ -5,7 +5,7 @@ echo title "ch4_2" -start ch4_2 +start geometry units angstroms noautoz C 0.00000000 0.00000000 1.78977169