PENENTUAN ENERGI IKATAN PADA FILE TEST330 MENGGUNAKAN APLIKASI

GAUSSIAN 09W

MUHAMMAD IKHLAS ABDJAN/081824253002

A. TUJUAN
Penelitian ini bertujuan untuk mengetahui energi ikatan dari IrCL6 menggunakan aplikasi
Gaussian 09W.

B. DASAR TEORI
Kimia komputasi dapat dikatakakan juga sebagai ilmu yang menjembatani antara kimia teori
dengan kimia eksperimen karena kimia komputasi ini memiliki kelebihan tersendiri
dibandingkan dengan kimia eksperimen. Salah satu contohnya adalah penentuan struktur suatu
molekul yang dimodelkan sebagaimana struktur molekul tersebut terbentuk dialam melalui
perhitungan secara komputasi (Ramachandran et al., 2008 ). Perkembangan kimia komputasi
melahirkan beberapa aplikasi atau paket program kimia komputasi yang membentu melakukan
riset prapenelitian untuk membantu sebagai data pendukung dalam bentuk simulasi
menggunakan perhitungan secara komputerisasi (Ilbezim et al., 2017). Salah aplikasi yang paling
sering dipakai pada penelitian komputasi adalah program Gaussian 09W karena menawarkan
metode perhitungan yang bervariasi dalam melakukan simulasi molekuler (Itte et al., 2017).
Gaussian adalah salah satu dari sekian banyak Software yang digunakan untuk melakukkan
perhitungan kimi melalui simulasi komputer karena kemudahan yang ditawarkan pada aplikasi
ini (Rochiman, 2018). Secara perkembangannya, aplikasi Gaussian 09W memiliki kelebihan
yang lebihakurat dan baik dalam melakukan penentuan atau pemodelan struktur elektronim suatu
molekul. Dimana, pada penggunaannya Guasissan 09W sering digunakan bersamaan dengan
Gaussian View 5.0 untuk mempermudah visualisasi dan banyak pilihan menu dalam
mempermudah perhitungannya atau dengan kata lain aplikasi tersebut adalah aplikasi bantuan
yang wajib atau harus digunakan secara bersamaan dengan aplikasi Gaussian 09W. program
Gaussian 09W memiliki beberapa kelebihan dibandingkan dengan beberapa program komputasi
lainnya, yaitu mengghasilkan model yang akurat dan lengkap (Rochman, 2018). Salah satu
konsep dasar yang mendasari aplikasi ini adalah tentunya pendekatan kimia kuantum.
Ion [IrCl6]-3 sering digunakan sebagai ligan senyawa organik yang sering dipakai pada
aplikasi penelitian fotoelektron pada kristal halida (Gambar 1). Selain itu, senyawa kompleks
yang terbentuk dari ligan IrCL6-kompleks sering dipakai dalam studi penentuan mekanisme
primer dalam fotokimia transisi logam halide kompleks (Glebov et al., 2008). Logam berat yang
terdapat dalam IrCl6 adalah unsur Iridium yang terdapat pada logam transisi.

Gambar 1. Struktur IrCl6

Iridium, termasuk keluarga grup platinum, berwarna putih (sama dengan platinum) tapi
dengan sedikit kuning semu. Karena iridium sangat keras dan rapuh, maka logam ini sangat sulit
dipakai maupun dibentuk (Housecroft et al., 2005). Iridium adalah logam yang paling tahan
korosi, dan dulu digunakan dalam pembuatan standar ukuran panjang dalam satuan meter di
Paris, yang merupakan campuran dari platinum 90% dan iridium 10%. Standar ini ini akhirnya
diganti pada tahun 1960 dengan 3rypton. Iridium tidak dapat larut dalam asam bahkan aqua
regia, tapi larut dalam garam cair seperti NaCl, dan NaCN. Bobot jenis iridium mendekati bobot
jenis osmium. Perhitungan kerapatan iridium dan osmium dari lapisan ruang memberikan nilai
22.65 dan 22.61 g/cm3. Nilai ini lebih dapat dipercaya dariada pengukuran fisik untuk
menentukan unsur mana yang lebih berat.
C. PROSEDUR KERJA
Berikut ini adalah langkah-langkah prosedur kerja pada penelitian ini menggunakan aplikasi
Gaussian 09W.
1. Buka program Gaussian 09W yang telah terinstall di computer dan kemudian akan
muncul tampilan jendela dari program Gaussian 09W (Gambar 2).

Gambar 2. Tampilan Program Gaussian 09W

2. Klik Menu File→Open atau Ctrl + O, Kemudian pada direktori: Sytem
C→G09W→tests→gjf pilih File test330.gjf
3. Kemudian muncul kotak dialog lalu klik Run untuk memulai perhitungan, kemudian
pada saat perhitungan dimulai maka akan mucul data perhitungan pada tampilan jendela
program Gaussian 09W (Gambar 3). Perhitungan pada program Gaussian 09W akan
selesai jika munculnya teks Processing Complete pada Progress.
 Gambar 3. Tampilan Program Gaussian 09W pada saat Proses Perhitunggan
4. Selanjutnya, klik Toolbar atau View→Editor→Output File untuk membuka output hasil
perhitungan Gaussian 09W. Dimana, hasil perhitungan dapat dilihat dalam bentuk
Notepad dan dicari perhitungan energi (Ctrl+F) SCF Done: E (ROHF)=, maka hasil
perhitungan dari metode SCF bisa didapatkan (Gambar 4).

Gambar 4. Tampilan Output Hasil Perhitungan pada Notepad

D. HASIL DAN PEMBAHASAN

Simulasi molekul dari test330 dilakukan menggunakan program Gaussian 09W
menghasilkan menggunakan Database yang terdapat pada program dengan tipe file gjf. Hasil
dari perhitungan test330 menggunakan molekul IrCl6 menghasilkan perhitungan energinya
melalui pembentukan ikatan 6 atom halogen (klorida) yang berikatan koordinasi dengan atom
iridium. Dimana, atom Iridium (biru) sebagai pusat dari molekul tersebut dan atom Cl (hijau)
yang mengelilinginya (Gambar 5).
 Gambar 5. Struktur IrCl6 3D Menggunakan Program Gaussian View 5.0

Hasil pemodelan digunakan untuk mempermudah visualisasi struktur suatu molekul ketika
ingin dijadikan sebagai suatu objek penelitian (Hadi, 2016). Ikatan yang terjadi antaratom klorida
dan iridium akan membentuk geometri molekul okltahedral yang berikatan secara koordinasi.
Atom-atom yang berikatan melalui elektron terluar akan membentuk konfirmasi struktur dengan
energi yang paling minimum. Simulasi komputasi menggunakan program Gausiaan 09W
mamapu menentukan energi SCF molekul test330 IrCl6 (Tabel 1).
Tabel 1. Hasil Perhitungan Energi SCF Menggunakan Program Gaussian 09W
No. Energi (a.u) Siklus
1. -19739.2810804 16
2. -19739.2991472 11
3. -19739.3023103 13
4. -19739.3063880 9

Pengunaan metode SCF sering dipakai untuk melakukan perhitungan energi pada suatu
molekul yang pada prinsipnya digunakan perhitungan secara terus menerus sampai medan
elektrostatik efektif. Dimana, pada perhitungan ini akan menghasilkan perubahan energi 4 kali
yang terukur pada 4 siklus yang berbeda pula dan diukur dalam satuan (a.u) pada setiap
perubahan energinya. Perubahan energi yang terjadi pada molekul test330 menglami perubahan
energi sebesar -19739.2810804 a.u. pada siklus ke 16, dimana hal ini menunjukan bahwa pada
energi tersebut merupakan energi minimum dan terdapat pembentukan yang disebabkan adanya
ikatan antaratom, yakni Iridium dan klorida. perubahan energi suatu molekul akan diiukuti oleh
perubahan muatan dan kerapatan elektron antara atom-atom yang berikatan dalam suatu molekul.
Dimana, pada kasus dalam penelitian ini kerapatan akan cenderung berupa jika golongan
halogen semakin kebawah dalam suatu tabel periodic unsur. Namun, pada kasus kali ini klorida
memeinkan peran penting karena berikatan sebanyak 6 atom dan akan mempengaruhi kerapatan
elektron disekitar atom iridium. Tentunya, melalui simulasu komputasi kita dapat memperdiksi
energi suatu moelkul dengan tingkat perhitungan yang akurat dalam kondisi kemurniaan suatu
sampel yang tinggi.

E. KESIMPULAN
Berdasarkan hasil penelitian menunjukan bahwa energi SCF oleh test330 menggunakan
program Gaussian 09W erdapat pada 4 siklus dan yang memiliki energi terkecil terdapat pada
siklus 16 sebesar -19739.2810804 a.u. Dimana, menunjukan bahwa pembentukan ikatan yang
terjadi pada atom klorida akan memepengaruhi kerapatan pada daerah sekitar aatom iridium dan
tetntunya akan berpengaruh pada perubahan energinya.

DAFTAR PUSTAKA

Glebov, E. M., Plyusnin, V. F., Tkachenko, N. V. and Lemmetyinenb, H. 2008. Photochemistry

2–
of the IrCl6 Complex in Aqueous Solutions in the Presence of the Bromide Anions.
Russian Chemical Bulletin, International Edition, Vol. 57, No. 12, pp. 2487—2494.

Hadi, A. A. 2016, Quantum-chemical study for some coumarin compounds by using semi-empirical
methods, J. ChemTech Research, vol. 9, no.10, hh. 139-148.

Housecroft, Catherine E. and Sharpe, Alan G. 2005.Inorganic Chemistry Second edition.Pearson

Education Limited, England.

Ibezim E.C., Duchowicz P. R., Ibezim N. E., Mullen L. M. A., Onyishi I. V., Brown S. A. and
Castro E. A. 2009. Computer - Aided Linear Modeling Employing QSAR Fordrug
Discovery. Scientific Research and Essay Vol. 4 No. 13, University of Nigeria, Nigeria.

Itte,P.,Amshumali, M.K. and Mussavir, Pasha K.M. 2017. Molecular Modeling, Geometry
Optimization and Characterization of Bimetallic Complexes Derived from s-Indacene.
Universal Journal of Chemistry Vol. 5, No. 3. Jnanasagara Campus, India.

Ramachandran, K. I., Deepa, G. & Namboori, K. 2008, Computational Chemistry and Molecular
Modeling: Principles and Applications, Springer, German.

Rochman, F. 2018. Riset-Riset Sederhana dengan Kimia Komputasi Edisi 2, Airlangga

University Press, Indonesia.
 Lampiran Input Gaussian Untuk IrCl6

Entering Link 1 = C:\G09W\l1.exe PID= 7024.

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Cite this work as:

Gaussian 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.

******************************************
Gaussian 09: IA32W-G09RevA.02 11-Jun-2009
19-Mar-2019
******************************************
%chk=test330
-----------------------------------------------------------
#p rohf/gen test units=au 6d 10f opt=z-matrix charge nosymm
-----------------------------------------------------------
1/10=7,18=40,20=1,28=-2,38=1,125=101/1,3;
2/12=2,15=1,17=6,18=5,29=3,40=1/2;
3/5=7,8=22,11=2,16=1,25=1,30=1,71=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/16=-2,29=1,30=1/1,2,3,16;
1/10=7,18=40,28=-2/3(2);
2/15=1,29=3/2;
99//99;
2/15=1,29=3/2;
3/5=7,6=1,8=22,11=2,16=1,25=1,30=1,71=1,82=7,116=101/1,2,3;
4/5=5,16=3/1;
5/5=2,23=1,38=5/2;
7/16=-2,30=1/1,2,3,16;
1/18=40,28=-2/3(-5);
2/15=1,29=3/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Tue Mar 19 17:13:21 2019, MaxMem= 0 cpu: 0.0
(Enter C:\G09W\l101.exe)

Cycle 4 Pass 0 IDiag 1:

RMSU= 1.70D-03 CP: 1.00D+00 3.00D+00 8.23D-01
E= -19739.2740113850 Delta-E= -0.021383779131 Rises=F Damp=F
DIIS: error= 5.14D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -19739.2740113850 IErMin= 4 ErrMin= 5.14D-03
ErrMax= 5.14D-03 EMaxC= 1.00D-01 BMatC= 4.23D-03 BMatP= 3.68D-02
IDIUse=3 WtCom= 9.49D-01 WtEn= 5.14D-02
Coeff-Com: 0.376D+00-0.429D+00 0.240D+00 0.814D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.356D+00-0.407D+00 0.227D+00 0.824D+00
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=9.65D-04 MaxDP=1.98D-02 DE=-2.14D-02 OVMax= 0.00D+00

Cycle 5 Pass 0 IDiag 1:

RMSU= 5.60D-04 CP: 1.00D+00 3.00D+00 8.03D-01 1.06D+00
E= -19739.2800187345 Delta-E= -0.006007349475 Rises=F Damp=F
DIIS: error= 2.99D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -19739.2800187345 IErMin= 5 ErrMin= 2.99D-03
ErrMax= 2.99D-03 EMaxC= 1.00D-01 BMatC= 7.67D-04 BMatP= 4.23D-03
IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02
Coeff-Com: 0.380D+00-0.434D+00 0.548D-01 0.239D+00 0.760D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.368D+00-0.421D+00 0.532D-01 0.232D+00 0.767D+00
Gap= 0.100 Goal= None Shift= 0.000
RMSDP=3.38D-04 MaxDP=1.05D-02 DE=-6.01D-03 OVMax= 0.00D+00

Cycle 6 Pass 0 IDiag 1:

RMSU= 2.04D-04 CP: 1.00D+00 3.00D+00 7.87D-01 1.11D+00 9.50D-01
E= -19739.2805703622 Delta-E= -0.000551627636 Rises=F Damp=F
DIIS: error= 8.99D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -19739.2805703622 IErMin= 6 ErrMin= 8.99D-04
ErrMax= 8.99D-04 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 7.67D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.99D-03
Coeff-Com: 0.210D+00-0.240D+00 0.746D-02-0.319D-01 0.221D+00 0.834D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.208D+00-0.238D+00 0.739D-02-0.316D-01 0.219D+00 0.835D+00
Gap= 0.106 Goal= None Shift= 0.000
RMSDP=2.11D-04 MaxDP=7.40D-03 DE=-5.52D-04 OVMax= 0.00D+00

Cycle 7 Pass 0 IDiag 1:

RMSU= 6.34D-05 CP: 1.00D+00 3.00D+00 7.78D-01 1.14D+00 1.11D+00
CP: 1.20D+00
E= -19739.2809328719 Delta-E= -0.000362509738 Rises=F Damp=F
DIIS: error= 7.62D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -19739.2809328719 IErMin= 7 ErrMin= 7.62D-04
ErrMax= 7.62D-04 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.25D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.62D-03
Coeff-Com: 0.915D-01-0.104D+00 0.193D-01-0.304D-01-0.174D+00-0.133D+00
Coeff-Com: 0.133D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.908D-01-0.104D+00 0.192D-01-0.301D-01-0.172D+00-0.132D+00
Coeff: 0.133D+01
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=1.21D-04 MaxDP=3.14D-03 DE=-3.63D-04 OVMax= 0.00D+00

Cycle 8 Pass 0 IDiag 1:

RMSU= 2.31D-05 CP: 1.00D+00 3.00D+00 7.74D-01 1.14D+00 1.19D+00
CP: 1.47D+00 1.44D+00
E= -19739.2810568388 Delta-E= -0.000123966915 Rises=F Damp=F
DIIS: error= 3.64D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -19739.2810568388 IErMin= 8 ErrMin= 3.64D-04
ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 1.76D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03
Coeff-Com: 0.394D-01-0.451D-01 0.102D-01 0.167D-01-0.743D-02 0.237D-01
Coeff-Com: -0.429D+00 0.139D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.393D-01-0.449D-01 0.102D-01 0.166D-01-0.740D-02 0.236D-01
Coeff: -0.428D+00 0.139D+01
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=3.86D-05 MaxDP=1.05D-03 DE=-1.24D-04 OVMax= 0.00D+00

Cycle 9 Pass 0 IDiag 1:

RMSU= 6.14D-06 CP: 1.00D+00 3.00D+00 7.75D-01 1.14D+00 1.20D+00
CP: 1.52D+00 1.51D+00 1.77D+00
E= -19739.2810768701 Delta-E= -0.000020031279 Rises=F Damp=F
DIIS: error= 1.46D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -19739.2810768701 IErMin= 9 ErrMin= 1.46D-04
ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 3.43D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
Coeff-Com: 0.179D-01-0.205D-01 0.305D-02 0.268D-02 0.565D-02 0.196D-01
Coeff-Com: -0.823D-01-0.207D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.179D-01-0.205D-01 0.305D-02 0.268D-02 0.564D-02 0.195D-01
Coeff: -0.822D-01-0.207D+00 0.126D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=1.43D-05 MaxDP=4.06D-04 DE=-2.00D-05 OVMax= 0.00D+00

Cycle 10 Pass 0 IDiag 1:

RMSU= 1.74D-06 CP: 1.00D+00 3.00D+00 7.75D-01 1.13D+00 1.20D+00
CP: 1.53D+00 1.51D+00 2.06D+00 1.51D+00
E= -19739.2810797057 Delta-E= -0.000002835593 Rises=F Damp=F
DIIS: error= 5.80D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -19739.2810797057 IErMin=10 ErrMin= 5.80D-05
ErrMax= 5.80D-05 EMaxC= 1.00D-01 BMatC= 8.33D-08 BMatP= 5.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.554D-02-0.633D-02 0.101D-02-0.291D-02-0.608D-02-0.753D-02
Coeff-Com: 0.785D-01-0.924D-01-0.538D+00 0.157D+01
Coeff: 0.554D-02-0.633D-02 0.101D-02-0.291D-02-0.608D-02-0.753D-02
Coeff: 0.785D-01-0.924D-01-0.538D+00 0.157D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=6.45D-06 MaxDP=1.84D-04 DE=-2.84D-06 OVMax= 0.00D+00

Initial convergence to 1.0D-05 achieved. Increase integral accuracy.

Cycle 11 Pass 1 IDiag 1:
E= -19739.2810802900 Delta-E= -0.000000584289 Rises=F Damp=F
DIIS: error= 1.91D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -19739.2810802900 IErMin= 1 ErrMin= 1.91D-05
ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 9.61D-09 BMatP= 9.61D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=6.45D-06 MaxDP=1.84D-04 DE=-5.84D-07 OVMax= 0.00D+00

Cycle 12 Pass 1 IDiag 1:

RMSU= 1.00D-06 CP: 1.00D+00
E= -19739.2810803501 Delta-E= -0.000000060121 Rises=F Damp=F
DIIS: error= 6.61D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -19739.2810803501 IErMin= 2 ErrMin= 6.61D-06
ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 9.61D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.720D-01 0.107D+01
Coeff: -0.720D-01 0.107D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=8.66D-07 MaxDP=2.85D-05 DE=-6.01D-08 OVMax= 0.00D+00

Cycle 13 Pass 1 IDiag 1:

RMSU= 5.78D-07 CP: 1.00D+00 1.15D+00
E= -19739.2810803532 Delta-E= -0.000000003092 Rises=F Damp=F
DIIS: error= 2.03D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -19739.2810803532 IErMin= 3 ErrMin= 2.03D-06
ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 2.21D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.184D-01 0.297D+00 0.685D+00
Coeff: 0.184D-01 0.297D+00 0.685D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=2.58D-07 MaxDP=1.04D-05 DE=-3.09D-09 OVMax= 0.00D+00

Cycle 14 Pass 1 IDiag 1:

RMSU= 1.42D-07 CP: 1.00D+00 1.17D+00 8.25D-01
E= -19739.2810803536 Delta-E= -0.000000000437 Rises=F Damp=F
DIIS: error= 1.18D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -19739.2810803536 IErMin= 4 ErrMin= 1.18D-06
ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 9.49D-11 BMatP= 6.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.514D-02-0.817D-01 0.195D+00 0.892D+00
Coeff: -0.514D-02-0.817D-01 0.195D+00 0.892D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=1.29D-07 MaxDP=3.66D-06 DE=-4.37D-10 OVMax= 0.00D+00

Cycle 15 Pass 1 IDiag 1:

RMSU= 2.52D-08 CP: 1.00D+00 1.19D+00 9.65D-01 1.02D+00
E= -19739.2810803539 Delta-E= -0.000000000280 Rises=F Damp=F
DIIS: error= 1.15D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -19739.2810803539 IErMin= 5 ErrMin= 1.15D-07
ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 9.49D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.386D-02-0.192D-01-0.119D-01-0.202D-01 0.105D+01
Coeff: 0.386D-02-0.192D-01-0.119D-01-0.202D-01 0.105D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=1.90D-08 MaxDP=3.41D-07 DE=-2.80D-10 OVMax= 0.00D+00

Cycle 16 Pass 1 IDiag 1:

RMSU= 7.14D-09 CP: 1.00D+00 1.19D+00 9.78D-01 1.07D+00 1.22D+00
E= -19739.2810803534 Delta-E= 0.000000000524 Rises=F Damp=F
DIIS: error= 3.29D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin= -19739.2810803539 IErMin= 6 ErrMin= 3.29D-08
ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 1.23D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.691D-03 0.606D-02-0.117D-01-0.806D-01-0.483D-01 0.114D+01
Coeff: -0.691D-03 0.606D-02-0.117D-01-0.806D-01-0.483D-01 0.114D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=8.79D-09 MaxDP=1.75D-07 DE= 5.24D-10 OVMax= 0.00D+00

SCF Done: E(ROHF) = -19739.2810804 A.U. after 16 cycles

Convg = 0.8794D-08 -V/T = 2.0126
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.949314499271D+04 PE=-5.116023115841D+04 EE= 9.793987310530D+03
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 19 17:22:18 2019, MaxMem= 33554432 cpu: 506.0
(Enter C:\G09W\l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.

SCF Done: E(ROHF) = -19739.2991472 A.U. after 11 cycles

Convg = 0.4647D-08 -V/T = 2.0126
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.949302650504D+04 PE=-5.113042752692D+04 EE= 9.778797875441D+03
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 19 17:30:42 2019, MaxMem= 33554432 cpu: 321.0
(Enter C:\G09W\l701.exe)
RMSU= 3.95D-08 CP: 1.00D+00 1.40D+00 1.03D+00
E= -19739.3023103370 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 1.00D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -19739.3023103370 IErMin= 4 ErrMin= 1.00D-07
ErrMax= 1.00D-07 EMaxC= 1.00D+00 BMatC= 1.88D-12 BMatP= 3.10D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.124D-01-0.263D-01 0.157D+00 0.882D+00
Coeff: -0.124D-01-0.263D-01 0.157D+00 0.882D+00
Gap= 0.143 Goal= None Shift= 0.000
RMSDP=2.47D-08 MaxDP=7.28D-07 DE=-3.64D-12 OVMax= 0.00D+00

Cycle 12 Pass 1 IDiag 1:

RMSU= 7.54D-09 CP: 1.00D+00 1.39D+00 1.16D+00 1.11D+00
E= -19739.3023103372 Delta-E= -0.000000000236 Rises=F Damp=F
DIIS: error= 2.41D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -19739.3023103372 IErMin= 5 ErrMin= 2.41D-08
ErrMax= 2.41D-08 EMaxC= 1.00D+00 BMatC= 1.43D-13 BMatP= 1.88D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.303D-01-0.647D-01-0.841D-01-0.343D-01 0.115D+01
Coeff: 0.303D-01-0.647D-01-0.841D-01-0.343D-01 0.115D+01
Gap= 0.143 Goal= None Shift= 0.000
RMSDP=1.28D-08 MaxDP=3.73D-07 DE=-2.36D-10 OVMax= 0.00D+00

Cycle 13 Pass 1 IDiag 1:

RMSU= 2.88D-09 CP: 1.00D+00 1.39D+00 1.20D+00 1.20D+00 1.45D+00
E= -19739.3023103371 Delta-E= 0.000000000087 Rises=F Damp=F
DIIS: error= 4.71D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin= -19739.3023103372 IErMin= 6 ErrMin= 4.71D-09
ErrMax= 4.71D-09 EMaxC= 1.00D+00 BMatC= 5.94D-15 BMatP= 1.43D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.468D-02 0.117D-01 0.123D-01-0.508D-01-0.208D+00 0.124D+01
Coeff: -0.468D-02 0.117D-01 0.123D-01-0.508D-01-0.208D+00 0.124D+01
Gap= 0.143 Goal= None Shift= 0.000
RMSDP=2.57D-09 MaxDP=1.11D-07 DE= 8.73D-11 OVMax= 0.00D+00

SCF Done: E(ROHF) = -19739.3023103 A.U. after 13 cycles

Convg = 0.2566D-08 -V/T = 2.0126
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.949328038555D+04 PE=-5.119371338377D+04 EE= 9.810741440753D+03
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 19 17:37:31 2019, MaxMem= 33554432 cpu: 280.0
(Enter C:\G09W\l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 1100 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 10001116 NGrid= 1212.
Symmetry not used in FoFCou.
Leave Link 701 at Tue Mar 19 17:37:36 2019, MaxMem= 33554432 cpu: 4.0
(Enter C:\G09W\l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Tue Mar 19 17:37:36 2019, MaxMem= 33554432 cpu: 0.0
(Enter C:\G09W\l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFDir, PRISM(SPDF).
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1
NMatT=0.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 1
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
Leave Link 703 at Tue Mar 19 17:39:04 2019, MaxMem= 33554432 cpu: 87.0
(Enter C:\G09W\l716.exe)
Dipole = 7.81597009D-13 1.42108547D-13 1.34083041D+00
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 77 0.000000000 0.000000000 -0.036809935
2 17 0.001700954 0.000000000 -0.004188985
3 17 -0.001700954 0.000000000 -0.004188985
4 17 0.000000000 0.001700954 -0.004188985
5 17 0.000000000 -0.001700954 -0.004188985
6 17 0.000000000 0.000000000 0.038530815
7 17 0.000000000 0.000000000 -0.006337263
-------------------------------------------------------------------
Cartesian Forces: Max 0.038530815 RMS 0.011875383
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 Ir 0.000000( 1) 0.000000( 8) -0.036810( 15)
2 Cl 0.001701( 2) 0.000000( 9) -0.004189( 16)
3 Cl -0.001701( 3) 0.000000( 10) -0.004189( 17)
4 Cl 0.000000( 4) 0.001701( 11) -0.004189( 18)
5 Cl 0.000000( 5) -0.001701( 12) -0.004189( 19)
6 Cl 0.000000( 6) 0.000000( 13) 0.038531( 20)
7 Cl 0.000000( 7) 0.000000( 14) -0.006337( 21)
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.038530815 RMS 0.011875383
Leave Link 716 at Tue Mar 19 17:39:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter C:\G09W\l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 2 3
DE= -3.16D-03 DEPred=-1.06D-02 R= 2.98D-01
Trust test= 2.98D-01 RLast= 5.64D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
V1 V2 V3
V1 0.44553
V2 0.01231 0.12154
V3 0.00546 0.00952 0.08235
Eigenvalues --- 0.08015 0.12319 0.44609
RFO step: Lambda=-1.13285355D-03 EMin= 8.01470926D-02
Quartic linear search produced a step of -0.38211.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
V1 5.02686 0.00680 -0.03513 0.04139 0.00626 5.03312
V2 4.33802 0.03853 0.19945 0.03765 0.23710 4.57512
V3 4.78697 0.00634 0.07412 -0.05071 0.02341 4.81038
Item Value Threshold Converged?
Maximum Force 0.038531 0.000450 NO
RMS Force 0.022884 0.000300 NO
Maximum Displacement 0.237101 0.001800 NO
RMS Displacement 0.137603 0.001200 NO
Predicted change in Energy=-5.807032D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Tue Mar 19 17:39:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter C:\G09W\l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 Ir 0 0.000000 0.000000 0.000000
2 2 Cl 0 2.663411 0.000000 0.000000
3 3 Cl 0 -2.663411 0.000000 0.000000
4 4 Cl 0 0.000000 2.663411 0.000000
5 5 Cl 0 0.000000 -2.663411 0.000000
6 6 Cl 0 0.000000 0.000000 2.421051
7 7 Cl 0 0.000000 0.000000 -2.545543
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 77 0 0.000000 0.000000 0.000000
2 17 0 2.663411 0.000000 0.000000
3 17 0 -2.663411 0.000000 0.000000
4 17 0 0.000000 2.663411 0.000000
5 17 0 0.000000 -2.663411 0.000000
6 17 0 0.000000 0.000000 2.421051
7 17 0 0.000000 0.000000 -2.545543
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Ir 0.000000
2 Cl 2.663411 0.000000
 3 Cl 2.663411 5.326822 0.000000
4 Cl 2.663411 3.766632 3.766632 0.000000
5 Cl 2.663411 3.766632 3.766632 5.326822 0.000000
6 Cl 2.421051 3.599340 3.599340 3.599340 3.599340
7 Cl 2.545543 3.684229 3.684229 3.684229 3.684229
6 7
6 Cl 0.000000
7 Cl 4.966594 0.000000
Symmetry turned off by external request.
Stoichiometry Cl6Ir(4-,2)
Framework group C4V[C4(ClIrCl),2SGV(Cl2)]
Deg. of freedom 4
Full point group C4V NOp 8
Rotational constants (GHZ): 0.5448041 0.5448041 0.5093303
Leave Link 202 at Tue Mar 19 17:39:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter C:\G09W\l301.exe)
Basis read from rwf: (6D, 10F)
No pseudopotential information found on rwf file.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
167 basis functions, 352 primitive gaussians, 167 cartesian basis functions
92 alpha electrons 91 beta electrons
nuclear repulsion energy 2185.1569497902 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Background charge distribution read from rwf.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 1100 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 10001006 NGrid= 1212.
Symmetry not used in FoFCou.
Self energy of the charges = -188.7129599999 a.u.
MM energy of the charges = 0.3575363685 a.u.
Nuclei-charges interaction = 129.3377998601 a.u.
Nuclear repulsion after external point charges = 2126.1393260188 Hartrees.
No density basis found on file 724.
Leave Link 301 at Tue Mar 19 17:39:06 2019, MaxMem= 33554432 cpu: 1.0
(Enter C:\G09W\l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 167 RedAO= T NBF= 167
NBsUse= 167 1.00D-06 NBFU= 167
Leave Link 302 at Tue Mar 19 17:39:08 2019, MaxMem= 33554432 cpu: 2.0
(Enter C:\G09W\l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 19 17:39:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter C:\G09W\l401.exe)
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
Generating alternative initial guess.
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 3.33D-02 ExpMax= 9.10D+04 ExpMxC= 9.10D+04 IAcc=3 IRadAn= 0
AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 77.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Symmetry not used in FoFCou.
Harris En= -19746.3424689230
Leave Link 401 at Tue Mar 19 17:39:14 2019, MaxMem= 33554432 cpu: 5.0
(Enter C:\G09W\l502.exe)
Restricted open shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
IEnd= 103730 IEndB= 103730 NGot= 33554432 MDV= 33495399
LenX= 33495399 LenY= 33467069
Fock matrices will be formed incrementally for 20 cycles.

Cycle 1 Pass 0 IDiag 1:

FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 1
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
E= -19739.3049037692
DIIS: error= 7.01D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -19739.3049037692 IErMin= 1 ErrMin= 7.01D-03
ErrMax= 7.01D-03 EMaxC= 1.00D-01 BMatC= 3.90D-03 BMatP= 3.90D-03
IDIUse=3 WtCom= 9.30D-01 WtEn= 7.01D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.135 Goal= None Shift= 0.000
GapD= 0.135 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
RMSDP=1.02D-03 MaxDP=4.98D-02 OVMax= 0.00D+00

Cycle 2 Pass 0 IDiag 1:

RMSU= 7.23D-04 CP: 1.00D+00
E= -19739.3061848646 Delta-E= -0.001281095359 Rises=F Damp=F
DIIS: error= 4.36D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -19739.3061848646 IErMin= 2 ErrMin= 4.36D-04
ErrMax= 4.36D-04 EMaxC= 1.00D-01 BMatC= 4.47D-05 BMatP= 3.90D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03
Coeff-Com: -0.263D-01 0.103D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.262D-01 0.103D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=1.53D-04 MaxDP=6.98D-03 DE=-1.28D-03 OVMax= 0.00D+00

Cycle 3 Pass 0 IDiag 1:

RMSU= 6.24D-05 CP: 1.00D+00 1.12D+00
E= -19739.3063157825 Delta-E= -0.000130917950 Rises=F Damp=F
DIIS: error= 1.97D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -19739.3063157825 IErMin= 3 ErrMin= 1.97D-04
ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 8.56D-06 BMatP= 4.47D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03
Coeff-Com: -0.840D-02-0.988D-01 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.839D-02-0.986D-01 0.111D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=5.52D-05 MaxDP=1.40D-03 DE=-1.31D-04 OVMax= 0.00D+00

Cycle 4 Pass 0 IDiag 1:

RMSU= 2.53D-05 CP: 1.00D+00 1.14D+00 1.42D+00
E= -19739.3063374939 Delta-E= -0.000021711367 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -19739.3063374939 IErMin= 4 ErrMin= 1.21D-04
ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 8.56D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
Coeff-Com: 0.242D-02-0.201D+00 0.352D+00 0.847D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.242D-02-0.201D+00 0.351D+00 0.847D+00
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=2.30D-05 MaxDP=5.75D-04 DE=-2.17D-05 OVMax= 0.00D+00

Cycle 5 Pass 0 IDiag 1:

RMSU= 6.29D-06 CP: 1.00D+00 1.15D+00 1.65D+00 9.77D-01
E= -19739.3063416820 Delta-E= -0.000004188118 Rises=F Damp=F
DIIS: error= 2.51D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -19739.3063416820 IErMin= 5 ErrMin= 2.51D-05
ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 2.05D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.435D-04 0.489D-01-0.184D+00-0.799D-01 0.121D+01
Coeff: 0.435D-04 0.489D-01-0.184D+00-0.799D-01 0.121D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=7.81D-06 MaxDP=1.63D-04 DE=-4.19D-06 OVMax= 0.00D+00

Initial convergence to 1.0D-05 achieved. Increase integral accuracy.

Cycle 6 Pass 1 IDiag 1:
E= -19739.3063420196 Delta-E= -0.000000337612 Rises=F Damp=F
DIIS: error= 6.63D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -19739.3063420196 IErMin= 1 ErrMin= 6.63D-06
ErrMax= 6.63D-06 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 5.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=7.81D-06 MaxDP=1.63D-04 DE=-3.38D-07 OVMax= 0.00D+00

Cycle 7 Pass 1 IDiag 1:

RMSU= 1.31D-06 CP: 1.00D+00
E= -19739.3063420303 Delta-E= -0.000000010674 Rises=F Damp=F
DIIS: error= 2.72D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -19739.3063420303 IErMin= 2 ErrMin= 2.72D-06
ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 9.58D-10 BMatP= 5.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.858D-01 0.914D+00
Coeff: 0.858D-01 0.914D+00
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=5.66D-07 MaxDP=2.18D-05 DE=-1.07D-08 OVMax= 0.00D+00

Cycle 8 Pass 1 IDiag 1:

RMSU= 2.10D-07 CP: 1.00D+00 1.26D+00
E= -19739.3063420328 Delta-E= -0.000000002496 Rises=F Damp=F
DIIS: error= 1.10D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -19739.3063420328 IErMin= 3 ErrMin= 1.10D-06
ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 9.58D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.183D+00-0.721D-01 0.126D+01
Coeff: -0.183D+00-0.721D-01 0.126D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=4.67D-07 MaxDP=1.75D-05 DE=-2.50D-09 OVMax= 0.00D+00

Cycle 9 Pass 1 IDiag 1:

RMSU= 8.17D-08 CP: 1.00D+00 1.50D+00 1.30D+00
E= -19739.3063420331 Delta-E= -0.000000000306 Rises=F Damp=F
DIIS: error= 4.05D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -19739.3063420331 IErMin= 4 ErrMin= 4.05D-07
ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 1.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.841D-01-0.979D-01 0.495D+00 0.687D+00
Coeff: -0.841D-01-0.979D-01 0.495D+00 0.687D+00
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=7.21D-08 MaxDP=1.78D-06 DE=-3.06D-10 OVMax= 0.00D+00

Cycle 10 Pass 1 IDiag 1:

RMSU= 2.38D-08 CP: 1.00D+00 1.53D+00 1.44D+00 1.00D+00
E= -19739.3063420329 Delta-E= 0.000000000196 Rises=F Damp=F
DIIS: error= 5.24D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -19739.3063420331 IErMin= 5 ErrMin= 5.24D-08
ErrMax= 5.24D-08 EMaxC= 1.00D-01 BMatC= 4.93D-13 BMatP= 2.70D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.387D-01 0.398D-01-0.243D+00-0.248D+00 0.141D+01
Coeff: 0.387D-01 0.398D-01-0.243D+00-0.248D+00 0.141D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=3.24D-08 MaxDP=1.16D-06 DE= 1.96D-10 OVMax= 0.00D+00

Cycle 11 Pass 1 IDiag 1:

RMSU= 2.76D-09 CP: 1.00D+00 1.52D+00 1.46D+00 1.18D+00 1.46D+00
E= -19739.3063420331 Delta-E= -0.000000000207 Rises=F Damp=F
DIIS: error= 6.38D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -19739.3063420331 IErMin= 6 ErrMin= 6.38D-09
ErrMax= 6.38D-09 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 4.93D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.498D-02 0.451D-02-0.287D-01-0.419D-01 0.123D+00 0.938D+00
Coeff: 0.498D-02 0.451D-02-0.287D-01-0.419D-01 0.123D+00 0.938D+00
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=1.99D-09 MaxDP=6.08D-08 DE=-2.07D-10 OVMax= 0.00D+00

SCF Done: E(ROHF) = -19739.3063420 A.U. after 11 cycles

Convg = 0.1989D-08 -V/T = 2.0126
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.949308655165D+04 PE=-5.114423257550D+04 EE= 9.785700355795D+03
SCF Done: E(ROHF) = -19739.3063880 A.U. after 9 cycles
Convg = 0.4278D-08 -V/T = 2.0126
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.949308326553D+04 PE=-5.114126894043D+04 EE= 9.784186282519D+03
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 19 17:46:28 2019, MaxMem= 33554432 cpu: 168.0
(Enter C:\G09W\l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 1100 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 10001116 NGrid= 1212.
(ROBERT BURNS 'THE TWA DOGS')
Job cpu time: 0 days 0 hours 34 minutes 20.0 seconds.
File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 19 17:47:41 2019.