The Periodic Table

4:56 AM

@Hippalectryon (cc Ina [@PhMgBr]) If you want, you can write a short introductory post on your bot in meta. You could either make a completely new one or add it as an answer to the guidelines - the title can be changed to include the bot, too. We could just call it Chat FAQ... the choice is yours. I think we need to include the bot in that post anyway to make users aware of it.

PhMgBr

5:11 AM

@Martin-マーチン That didn't ping me. O_o

Martin - マーチン

5:25 AM

@PhMgBr hmpf.

Martin - マーチン

9:51 AM

Loong

5

Ramanewbie

10:43 AM

!!flip/flip

Chemobot

(づಥਊಥ)づ︵ɟꞁᴉd

user116211

11:06 AM

The word "mafia" is never mentioned in the film version of #TheGodfather because the actual #mafia demanded it. https://t.co/kUWHR1hH60

Tweeted by ScoopWhoop on April 15, 2016 at 9:20 AM

user116211

Damn ;( !!gun

Chemobot

̿̿ ̿̿ ̿’̿’̵͇̿̿з=༼ ▀̿̿Ĺ̯̿̿▀̿ ̿ ༽

Secret

11:37 AM

how to tell the name of the punch file gaussian should output to, cause I ahve two gaussian jobs running in parallel but after they are completed, the punch file fort.7 contains only the result of one of the jobs only?

Hippalectryon

11:48 AM

!!reload

!!help

Chemobot

Hi! I'm the almighty bot of ChemistrySE's main chatroom. /!\\ If you find me annoying, you can ignore me by clicking on my profile image and chosing "ignore this user" /!\ You can find my documentation here

Hippalectryon

!!reload

!!help

Chemobot

Hi! I'm the almighty bot of ChemistrySE's main chatroom. /!\ If you find me annoying, you can ignore me by clicking on my profile image and chosing "ignore this user" /!\
You can find my documentation [here](http://meta.chemistry.stackexchange.com/a/3198/5591).

Hippalectryon

@Martin-マーチン ^

pH13 - Yet another Philipp

@Hippalectryon the link-stuff doesn't work

Hippalectryon

11:51 AM

@pH13-YetanotherPhilipp Because it's multiline. I'm fixing it

Fisk it

@PhMgBr fisked

Tankz

Since when do turtles misspell?

I thought only cats did it.

pH13 - Yet another Philipp

11:58 AM

bad influence

user116211

12:19 PM

@PhMgBr: o/

Martin - マーチン

@Hippalectryon wonderful

Thank you!

user116211

@hippa no one is almighty than @Mart

pH13 - Yet another Philipp

!!help

Chemobot

Hi! I'm the almighty bot of ChemistrySE's main chatroom. /!\ If you find me annoying, you can ignore me by clicking on my profile image and chosing "ignore this user" /!\ You can find my documentation here.

pH13 - Yet another Philipp

@Mart Y U NO HAZ WEAKEND?

Secret

12:36 PM

how to tell the name of the fort.7 punch file gaussian should output to, cause I ahve two gaussian jobs running in parallel but after they are completed, the punch file fort.7 contains only the result of one of the jobs only?

also how to read that fort.7 file, e.g. which lines are the first and second derivatives?

pH13 - Yet another Philipp

@Secret that quantum chemistry gaussian program?

Secret

yes

pH13 - Yet another Philipp

I am using G09 A02 for quite a while now and never had any file name fort.7

what produces this file?

Secret

I am trying to generate a punch file in order to export the 1st, 2nd derivatives

pH13 - Yet another Philipp

@Martin The awkward moment when tailf gaussian.out is more interesting than your friends conversation.

2

Secret

12:39 PM

thus I have used the keyword PUNCH in the input file

pH13 - Yet another Philipp

ok

do you start the two calculations from the same directory?

Secret

yes

pH13 - Yet another Philipp

and the fort.7 file is produced in that directory

Secret

yes

pH13 - Yet another Philipp

then the second calculation probably simply overwrites the fort.7 of the first calculation

Secret

12:44 PM

yes, but how can I get a punch file for each calculation. Do I need to do it the long way by runing them one by one (thus moving the fort.7 out of the directory before running the next job to prevent a new fort.7 form overwritting the old one?

Is there better ways to make a file that has the 1st,2nd derivatives of the calculation?

pH13 - Yet another Philipp

I never had to use this function why I don't know if you can specify a name other than fort.7.
But if you can't, then you can either start the calculations form different directories or you have to make a backup of the first file before it gets replaced by the second calculation.

Secret

ok thanks

PhMgBr

ok thanks

user116211

ok thanks

orthocresol

ok thanks

PhMgBr

1:21 PM

ok thanks

pH13 - Yet another Philipp

2:07 PM

ok thanks

PhMgBr

ok thanks

Secret

ok I have something like this in one of the fort.7 files, I can find the cartesians squished somewhere in the mush of numbers above (offscreen up) but I don't know which of these are the derivatives

basically, how to understand where each piece of info is in this file (attempt to google for a manual return nothing)?

pH13 - Yet another Philipp

@Secret what is your input line # ... ?

Secret

#T MP2/cc-pVTZ Opt=VTight Freq Punch=(Archive,Title,Coord,Derivatives)

Acetaldehyde Minimum and Hess, MP2 again

0 1
C -0.233471 0.39643 0.00000
O -1.23155 -0.275827 0.00000
H -0.304553 1.504892 0.00000
C 1.165729 -0.148162 0.00000
H 1.157374 -1.235595 0.00000
H 1.703002 0.223858 -0.87644
H 1.702999 0.223853 0.87645

that's the input file

pH13 - Yet another Philipp

well then ... the fort.7 has the same order as you specified with Punch=(Archive,Title,Coord,Derivatives)

Archive ends at \\\@, then follows the title "Acetaldehyde Minimum and Hess, MP2 again", then there is the geometry and afterwards are the derivatives

Secret

2:17 PM

1\1\GINC-CAYNOW\Freq\RMP2-FC\CC-pVTZ\C2H4O1\FMgroup\15-Apr-2016\0\\#T Geom=AllC
heck Guess=TCheck SCRF=Check GenChk RMP2(FC)/CC-pVTZ Freq\\Acetaldehyde Minimum
and Hess, MP2 again\\0,1\C,-0.2279569108,0.3998736419,0.0000008334\O,-1.23149850
88,-0.2814093867,-0.0000002309\H,-0.3036670729,1.5026854263,0.0000007715\C,1.167
9115915,-0.1457457194,0.0000023161\H,1.1511311514,-1.2310088811,-0.0000000727\H,
1.7018066144,0.2225289721,-0.876289153\H,1.7018031353,0.2225249469,0.8762976101\
\Version=EM64L-G09RevA.01\State=1-A\HF=-152.9741695\MP2=-153.5421526\RMSD=1.925e

pH13 - Yet another Philipp

no

wait

Secret

how to know which ones are the 1st derivatives and which are the 2nd derivatives?

pH13 - Yet another Philipp

I don't know ... it's not shown on the image

oh wait ... the image is the whole output?

Secret

0.1605725619D-05 -0.6897235521D-06 0.7850524171D-08
-0.7392097094D-06 0.1157466302D-06 -0.1672554639D-07
-0.2211682175D-06 0.9097086746D-07 -0.6013511453D-07
-0.1922868665D-05 -0.6853809682D-06 0.8356212828D-07
0.7067426677D-07 0.3552914907D-06 -0.4365211760D-08
0.5844416865D-06 0.4192332896D-06 -0.4867986684D-07
0.6224050009D-06 0.3938622607D-06 0.3849309288D-07
0.8024590624D+00 0.1857842607D+00 0.7181849513D+00
0.5392680136D-06 0.2628781760D-06 0.2095103853D+00

All I see is 3 columns of numbers but I have no idea how to read that

pH13 - Yet another Philipp

the first guess is, that the number of lines is even, so you can divide it into two parts

ok, that was probably wrong

pH13 - Yet another Philipp

3:14 PM

@Secret are you still there? ;D

Secret

I am

pH13 - Yet another Philipp

did you find anything helpful?

PhMgBr

@pH13 are you still there? ;D

pH13 - Yet another Philipp

@PhMgBr ok thanks

Secret

not really, for example, there are more than 49 lines for that 4th block of text we thought to be derivatives (cause I will be expecting for a 7 atom system the hessian will be a 7x7 matrix)

Thus I am not sure how to interpret that

pH13 - Yet another Philipp

3:16 PM

I think these values are only the second derivatives

user116211

@PhMgBr Was he supposed to be not here now?

PhMgBr

@MAFIA36790 How am I supposed to answer that?

pH13 - Yet another Philipp

@Secret ... now ... lol

PhMgBr

Hugs @pH13 and deprotonates him

pH13 - Yet another Philipp

:O

PhMgBr

3:18 PM

:Q

user116211

@PhMgBr okay, I supposedly misinterpret your enigmatic question.

pH13 - Yet another Philipp

@Secret for a system of N atoms, the first N lines are the first derivative and the following lines are the second

Secret

there are 3 columns, is it because they are actually $\frac{\partial}{\partial x}$, $\frac{\partial}{\partial y}$, $\frac{\partial}{\partial z}$?

pH13 - Yet another Philipp

@Secret for the forces at least this sounds plausible ... but I don't know how the 2nd derivates are ordered

PhMgBr

!!daily

Chemobot

3:26 PM

11

Q: Strength of hydrogen bonding in phenol or methanol

I wanted to know whether hydrogen bonding is stronger in phenol or methanol. I saw on Wikipedia about the enthalpies of hydrogen bonding in various cases. but could not find the answer to this question of mine. I also want to know whether the hydrogen bond strength depends upon the carbon atom t...

user116211

@PhMgBr Would it change its output every-time the command is given?

user116211

!!gun

Chemobot

(キ▼▼)＿┏┳……

user116211

!!daily

user116211

hmmm....

PhMgBr

3:30 PM

Daily is only for RO's.

user116211

@PhMgBr oh.

PhMgBr

4:35 PM

This is . . . nice.

pH13 - Yet another Philipp

5:00 PM

"Most people are other people." ... :D

Secret

"Have I now destroyed an enemy when I made him into my friend"
Counterexample: Bullying, even if you became friends with the bully after recognise how stupid and childish we are back in the past, the psychological impact of the bullying memory lives on and continue t shape those who are involved

Loong

5:30 PM

!!img/N,N,2,6-tetramethylaniline

Chemobot

Loong

chemistry.stackexchange.com/q/49539/7951 .

Secret

6:03 PM

facebook.com/9gag/photos/a.109041001839.105995.21785951839/…

Sheikh Musa A new element added to Periodic Table.
Name: Girl
Symbol: Gl
.
.
Atomic weight: Don't even dare to ask. .
Physical properties:
1. Boils at any time,
2. Melts when handled with love and
care,
3. very bitter when mishandled. .
Chemical properties:
1. Very reactive,
2. Highly unstable,
3. Possesses high affinity to gold,
platinum, diamond, branded clothes and other expensive
items.
.
Nature:
1. Money reducing agent.
2. Volatile when left alone. .
Occurrence:
Mostly found in front of the

Secret

Below is my version:
A new element added to Periodic Table.
Name: Girl
Symbol: Gl
Atomic weight: Varies
Half life: Varies, usually unknown
Physical properties:
1. Can boil or become inert unexpectedly
2. Melts when handled with love and care
*3. Various allotropes exists
4. Display the unusual property of "reaction memory" (More readily react with some atoms reacted in the past)
5. Rate constant depends explosively with temperature
6. HIGHLY toxic and corrosive when mishandled (some allotropes are slow acting neurotoxins that surpass botox)

pentavalentcarbon

9:13 PM

@Secret That is incorrect, it will be a 21x21 matrix, or more generally a 3N*3N matrix, 3 because of the Cartesian coordinates.

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