H Ñ A×1Í%Nº# Aî P < Â L Ê,º ]C^ Æ L Kd Ê,º73H < E F ......Symbolic Z-matrix: Charge = 0...
17
Ʌ䠅ᆆौᆜф࠼ᆆᆜ࠼ᆆ⁗ᤕɆㅢӊㄖ 䠅ᆆᆜ䇗㇍ KWWSVWUXFKHPQDQNDLHGXFQ ㅢ ㅢӊㄖ 䠅ᆆᆜ䇗㇍ Ʌ䠅ᆆौᆜф࠼ᆆᆜ࠼ᆆ⁗ᤕɆㅢӊㄖ 䠅ᆆᆜ䇗㇍ KWWSVWUXFKHPQDQNDLHGXFQ 䠅 䠅ᆆᆜ䇗㇍ਥ人⎁䇮ཐ࠼ᆆौᆜਃᓊⲺᙝ䍞φ ࠼ᆆ㜳䠅ᶺශ 䗽ᘷⲺ㜳䠅㔉ᶺ ौᆜ䭤ਃᓊⲺ㜳䠅 ࠼ᆆ䖞䚉θڬᶷ⸟ㅿ ᆆ⭫㦭䶏⭫ ᥥ仇⦽θ✣ᆜᙝ䍞 ,55DPDQ 105 899LV 9&' (&' ਃᓊ䙊ᖺ ⓬⏨ѣⲺ։㌱ ◶ਇᘷ Ʌ䠅ᆆौᆜф࠼ᆆᆜ࠼ᆆ⁗ᤕɆㅢӊㄖ 䠅ᆆᆜ䇗㇍ KWWSVWUXFKHPQDQNDLHGXFQ ᔰ澣ᢉᔶ䗉ޛᮽԬ ؤⴤ䗉ޛᮽԬ ؤ*DXVVLDQぁᓅⲺ䘿亯 ᆿ㻻俌ؤݾ䈛༺ c *DXVVLDQ䖥Ԭ⭞ Ʌ䠅ᆆौᆜф࠼ᆆᆜ࠼ᆆ⁗ᤕɆㅢӊㄖ 䠅ᆆᆜ䇗㇍ KWWSVWUXFKHPQDQNDLHGXFQ 唎 唎䇚ᮽᵢ㕌䗇ಞᔰ䇤 ⭞8OWUDHGLW 䐥ᖺθਥ ᤷу 䇴㖤Default.Route -M- 1024MB ᆎ1GB -p- 4 ⭞4ѠCPU(Ṯ) -#- MaxDisk=2GB ⺢ⴎ2GB Ʌ䠅ᆆौᆜф࠼ᆆᆜ࠼ᆆ⁗ᤕɆㅢӊㄖ 䠅ᆆᆜ䇗㇍ KWWSVWUXFKHPQDQNDLHGXFQ ঋ ঋ⛯㜳䇗㇍ᱥ人⎁㔏ᇐ㔉ᶺⲺ࠼ᆆⲺ㜳䠅ᙝ䍞Ⱦж㡢䈛 ⛯ᓊᱥ㜳䶘рⲺу⛯θᴿҕਥԛᱥѰ⺤ᇐ㜳䶘Ⲻ⢯ᖷ䘑㺂 Ⲻ㜳䶘Ⲻᢡᨅ㙂䘑㺂ঋ⛯㜳Ⲻ䇗㇍θਥԛ⭞䘏ӑ㜳䠅㔎࠰㜳䶘 Ⲻ䖤ᔉഴ ঋ⛯㜳䇗㇍ⴤⲺφ ᗍ࠼ࡦᆆⲺะᵢᚥ ሯӄՎौⲺࡓခᶺශ䘑㺂ᮑ⎁䈋 䇗㇍䶔ᑮ㋴⺤Ⲻ㜳䠅ᆹᙝ䍞 ሯ䏙Ⲻ։㌱ਠ㜳䘑㺂ঋ⛯㜳䇗㇍ c ঋ⛯㜳䇗㇍ Ʌ䠅ᆆौᆜф࠼ᆆᆜ࠼ᆆ⁗ᤕɆㅢӊㄖ 䠅ᆆᆜ䇗㇍ KWWSVWUXFKHPQDQNDLHGXFQ ⭨ ⭨䟑ঋ⛯㜳䇗㇍ HB (&([SORULQJ &KHPLVWU\ QG HG 3RS3RSXODWLRQ ᐹቻ࠼Ⲻ䭤䈃 ࠼ᆆ 䖞䚉Ƚᐹቻ࠼㊱ශᆆ⭫㦭Ⲻ䗉 ࠰ 0LQLPDO ² 唎䇚ٲθ䗉࠰ᆆ⭫㦭䖞䚉 㜳㓝 5HJ ² 䗉࠰Ѡᴶ儎খᴿѠᴶքグ䖞䚉 )XOO ² 䗉࠰ᡶᴿ䖞䚉 FKNIRUPFKN ໔ 5+)*G 3RS)XOO 7HVW )RUPDOGHK\GH 6LQJOH 3RLQW & 2 + + 1%2 ² 㠠❬ԭ䖞䚉࠼δ1DWXUDO %RQG 2UELWDO DQDO\VLVε &+HOS* ² ṯᦤ&+HOS*⌋⭧䶏⭫ᤕ ਾ⭫㦭 ⴤⲺφҼ䀙ঋ⛯㜳䗉ޛ䗉࠰ᮽԬ Ʌ䠅ᆆौᆜф࠼ᆆᆜ࠼ᆆ⁗ᤕɆㅢӊㄖ 䠅ᆆᆜ䇗㇍ KWWSVWUXFKHPQDQNDLHGXFQ Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. ................................................................. Cite this work as: Gaussian 09, Revision D.01, 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, T. Keith, 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, 2013. ⡾ ⡾ᵹ༦᱄ ᕋ⭞Ṳᕅ *DXVVLDQ䗉࠰㔉 Ʌ䠅ᆆौᆜф࠼ᆆᆜ࠼ᆆ⁗ᤕɆㅢӊㄖ 䠅ᆆᆜ䇗㇍ KWWSVWUXFKHPQDQNDLHGXFQ ****************************************** Gaussian 09: IA32W-G09RevD.01 24-Apr-2013 27-Feb-2020 ****************************************** %chk=form.chk Default route: MaxDisk=2GB ----------------------- # RHF/6-31G(d) pop=full .......................................... Formaldehyde Single Point ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 1.22 0. H 0.94 -0.54 0. H -0.94 -0.54 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 1.220000 0.000000 3 1 0 0.940000 -0.540000 0.000000 4 1 0 -0.940000 -0.540000 0.000000 --------------------------------------------------------------------- 䗉 䗉ޛփ㖤 ⡾ᵢਭθ䇗㇍䰪 䗉ޛⲺ5287(ᚥ 䗉ޛⲺ䈪᱄ᮽᆍ 䗉ޛⲺආḽȽ⭫㦭㠠ᰁཐ䠃ᓜ Ʌ䠅ᆆौᆜф࠼ᆆᆜ࠼ᆆ⁗ᤕɆㅢӊㄖ 䠅ᆆᆜ䇗㇍ KWWSVWUXFKHPQDQNDLHGXFQ Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.220000 0.000000 3 H 1.084066 1.995294 0.000000 4 H 1.084066 1.995294 1.880000 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.542500 2 8 0 0.000000 0.000000 0.677500 3 1 0 0.000000 0.940000 -1.082500 4 1 0 0.000000 -0.940000 -1.082500 --------------------------------------------------------------------- Rotational constants (GHZ): 283.7568471 38.6312363 34.0021185 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2026569090 Hartrees. ะ ะ㓺 ⭞䭤䈃 *HQ 唎䇚') ࠼ᆆᡶኔ⛯㗚 ḽආḽ 䐓⿱⸟䱫 Ʌ䠅ᆆौᆜф࠼ᆆᆜ࠼ᆆ⁗ᤕɆㅢӊㄖ 䠅ᆆᆜ䇗㇍ KWWSVWUXFKHPQDQNDLHGXFQ Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1029804. 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. SCF Done: E(RHF) = -113.863703683 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0031 䟽⭞MP4 ࡏᴿ E2 = -0.3029540149D+00 EUMP2 = -0.11416665769797D+03 ............ E3= -0.54087713D-02 EUMP3= -0.11417206647D+03 E4(DQ)= -0.38729377D-02 UMP4(DQ)= -0.11417593941D+03 E4(SDQ)= -0.84286894D-02 UMP4(SDQ)= -0.11418049516D+03 E4(SDTQ)= -0.18565301D-01 UMP4(SDTQ)= -0.11419063177D+03 B3LYP SCF Done: E(RB3LYP) = -114.498941538 A.U. after 11 cycles APFD SCF Done: E(RAPFD) = -114.401716676 A.U. after 12 cycles 㜳䠅
Transcript of H Ñ A×1Í%Nº# Aî P < Â L Ê,º ]C^ Æ L Kd Ê,º73H < E F ......Symbolic Z-matrix: Charge = 0...
![Page 1: H Ñ A×1Í%Nº# Aî P < Â L Ê,º ]C^ Æ L Kd Ê,º73H < E F ......Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 1.22 0. H 0.94 -0.54 0. H -0.94 -0.54 0. Input orientation:](https://reader035.fdocuments.in/reader035/viewer/2022071004/5fc16c4cb20cff0fa044eda0/html5/thumbnails/1.jpg)
Default.Route
-M- 1024MB 1GB
-p- 4 4 CPU( )
-#- MaxDisk=2GB 2GB
Default is to use a total of 4 processors:4 via shared-memory1 via Linda
Entering Link 1 = C:\G09W\l1.exe PID= 14316.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,Gaussian, Inc. All Rights Reserved.
.................................................................
Cite this work as:Gaussian 09, Revision D.01,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, T. Keith, 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, 2013.
******************************************Gaussian 09: IA32W-G09RevD.01 24-Apr-2013
27-Feb-2020 ******************************************%chk=form.chkDefault route: MaxDisk=2GB-----------------------# RHF/6-31G(d) pop=full..........................................Formaldehyde Single Point-------------------------Symbolic Z-matrix:Charge = 0 Multiplicity = 1C 0. 0. 0. O 0. 1.22 0. H 0.94 -0.54 0. H -0.94 -0.54 0.
Input orientation: ---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.0000002 8 0 0.000000 1.220000 0.0000003 1 0 0.940000 -0.540000 0.0000004 1 0 -0.940000 -0.540000 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):1 2 3 4
1 C 0.0000002 O 1.220000 0.0000003 H 1.084066 1.995294 0.0000004 H 1.084066 1.995294 1.880000 0.000000
Stoichiometry CH2OFramework group C2V[C2(CO),SGV(H2)]Deg. of freedom 3Full point group C2V NOp 4Largest Abelian subgroup C2V NOp 4Largest concise Abelian subgroup C2 NOp 2
Standard orientation: ---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.5425002 8 0 0.000000 0.000000 0.6775003 1 0 0.000000 0.940000 -1.0825004 1 0 0.000000 -0.940000 -1.082500
---------------------------------------------------------------------Rotational constants (GHZ): 283.7568471 38.6312363 34.0021185Standard basis: 6-31G(d) (6D, 7F)There are 18 symmetry adapted cartesian basis functions of A1 symmetry.There are 2 symmetry adapted cartesian basis functions of A2 symmetry.There are 6 symmetry adapted cartesian basis functions of B1 symmetry.There are 8 symmetry adapted cartesian basis functions of B2 symmetry.There are 18 symmetry adapted basis functions of A1 symmetry.There are 2 symmetry adapted basis functions of A2 symmetry.There are 6 symmetry adapted basis functions of B1 symmetry.There are 8 symmetry adapted basis functions of B2 symmetry.
34 basis functions, 64 primitive gaussians, 34 cartesian basis functions8 alpha electrons 8 beta electrons
nuclear repulsion energy 31.2026569090 Hartrees.
Initial guess orbital symmetries:Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1)(A1) (B1) (B2) (A1) (A1) (A1)
The electronic state of the initial guess is 1-A1.Keep R1 ints in memory in symmetry-blocked form, NReq=1029804.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.SCF Done: E(RHF) = -113.863703683 A.U. after 11 cycles
NFock= 11 Conv=0.40D-08 -V/T= 2.0031
MP4 E2 = -0.3029540149D+00 EUMP2 = -0.11416665769797D+03............E3= -0.54087713D-02 EUMP3= -0.11417206647D+03E4(DQ)= -0.38729377D-02 UMP4(DQ)= -0.11417593941D+03E4(SDQ)= -0.84286894D-02 UMP4(SDQ)= -0.11418049516D+03E4(SDTQ)= -0.18565301D-01 UMP4(SDTQ)= -0.11419063177D+03
B3LYPSCF Done: E(RB3LYP) = -114.498941538 A.U. after 11 cycles
APFDSCF Done: E(RAPFD) = -114.401716676 A.U. after 12 cycles
![Page 2: H Ñ A×1Í%Nº# Aî P < Â L Ê,º ]C^ Æ L Kd Ê,º73H < E F ......Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 1.22 0. H 0.94 -0.54 0. H -0.94 -0.54 0. Input orientation:](https://reader035.fdocuments.in/reader035/viewer/2022071004/5fc16c4cb20cff0fa044eda0/html5/thumbnails/2.jpg)
**********************************************************************Population analysis using the SCF density.
**********************************************************************Orbital symmetries:
Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1)(A1) (B1) (B2) (A1) (A1) (A1)
The electronic state is 1-A1.Alpha occ. eigenvalues -- -20.58203 -11.33927 -1.39235 -0.87257 -0.69706Alpha occ. eigenvalues -- -0.63916 -0.52290 -0.44043Alpha virt. eigenvalues -- 0.13577 0.24838 0.33337 0.37335 0.73665Alpha virt. eigenvalues -- 0.80780 0.84690 0.94701 1.10471 1.10702Alpha virt. eigenvalues -- 1.13933 1.27161 1.33554 1.62068 1.78202Alpha virt. eigenvalues -- 1.79430 1.99262 2.18363 2.23706 2.45521Alpha virt. eigenvalues -- 2.64528 2.87183 2.97630 3.27601 4.09824Alpha virt. eigenvalues -- 4.47642
Molecular Orbital Coefficients:1 2 3 4 5
(A1)--O (A1)--O (A1)--O (A1)--O (B2)--OEigenvalues -- -20.58203 -11.33927 -1.39235 -0.87257 -0.69706
1 1 C 1S 0.00000 0.99566 -0.11063 -0.16261 0.000002 2S 0.00047 0.02675 0.20993 0.33994 0.000003 2PX 0.00000 0.00000 0.00000 0.00000 0.000004 2PY 0.00000 0.00000 0.00000 0.00000 0.420325 2PZ -0.00007 0.00065 0.17263 -0.18475 0.00000
6 7 8 9 10(A1)--O (B1)--O (B2)--O (B1)--V (A1)--V
Eigenvalues -- -0.63916 -0.52290 -0.44043 0.13577 0.248381 1 C 1S 0.01957 0.00000 0.00000 0.00000 -0.122102 2S -0.06111 0.00000 0.00000 0.00000 0.148923 2PX 0.00000 0.32484 0.00000 0.40261 0.000004 2PY 0.00000 0.00000 -0.19770 0.00000 0.000005 2PZ -0.37609 0.00000 0.00000 0.00000 -0.21094
HOMO LUMO
Density Matrix:1 2 3 4 5
1 1 C 1S 2.060812 2S -0.10613 0.328173 2PX 0.00000 0.00000 0.211044 2PY 0.00000 0.00000 0.00000 0.431525 2PZ 0.00847 -0.00713 0.00000 0.00000 0.41076
...............................................................................Full Mulliken population analysis:
1 2 3 4 51 1 C 1S 2.060812 2S -0.02325 0.328173 2PX 0.00000 0.00000 0.211044 2PY 0.00000 0.00000 0.00000 0.431525 2PZ 0.00000 0.00000 0.00000 0.00000 0.41076
...............................................................................Mulliken charges:
11 C 0.1293352 O -0.4404143 H 0.1555394 H 0.155539
Sum of Mulliken charges = 0.00000Mulliken charges with hydrogens summed into heavy atoms:
11 C 0.4404142 O -0.440414
Dipole moment (field-independent basis, Debye):X= 0.0000 Y= 0.0000 Z= -2.8449 Tot= 2.8449
Quadrupole moment (field-independent basis, Debye-Ang):XX= -11.5378 YY= -11.3104 ZZ= -11.8997XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):XX= 0.0449 YY= 0.2722 ZZ= -0.3171XY= 0.0000 XZ= 0.0000 YZ= 0.0000
... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...Orbital energies and kinetic energies (alpha):
1 21 (A1)--O -20.582028 29.1503532 (A1)--O -11.339268 16.0061323 (A1)--O -1.392352 2.653549
... ... ... ... ... ... ... ... ... ... ... ...Total kinetic energy from orbitals= 1.135145972030D+021|1|UNPC-DESKTOP-H4PPC6E|SP|RHF|6-31G(d)|C1H2O1|SUNHW|27-Feb-2020|0||#RHF/6-31G(d) pop=full||Formaldehyde Single Point||0,1|C,0,0.,0.,0.|O,
0,0.,1.22,0.|H,0,0.94,-0.54,0.|H,0,-0.94,-0.54,0.||Version=IA32W-G09RevD.01|State=1-A1|HF=-113.8637037|RMSD=4.011e-009|Dipole=0.,-1.1192788,0.|Quadrupole=0.2023884,-0.2357454,0.033357,0.,0.,0.|PG=C02V [C2(C1O1),SGV(H2)]||@
OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL.Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1Normal termination of Gaussian 09 at Thu Feb 27 08:50:14 2020.
![Page 3: H Ñ A×1Í%Nº# Aî P < Â L Ê,º ]C^ Æ L Kd Ê,º73H < E F ......Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 1.22 0. H 0.94 -0.54 0. H -0.94 -0.54 0. Input orientation:](https://reader035.fdocuments.in/reader035/viewer/2022071004/5fc16c4cb20cff0fa044eda0/html5/thumbnails/3.jpg)
# RHF/6-31G(d)
CHFCl-CHFCl RR form
0 1CC 1 CCCl 1 CCl 2 CCClCl 2 CCl 1 CCCl 3 180.0F 1 CF 2 CCF 4 -D1H 1 CH 2 CCH 4 D2F 2 CF 1 CCF 3 -D1H 2 CH 1 CCH 3 D2
Variables:CC 1.53CCl 1.76CF 1.37CH 1.09CCCl 109.4CCF 109.5CCH 109.6D1 60.0D2 60.1
# RHF/6-31G(d)
CHFCl-CHFCl SS form
0 1CC 1 CCCl 1 CCl 2 CCClCl 2 CCl 1 CCCl 3
180.0F 1 CF 2 CCF 4 D1H 1 CH 2 CCH 4 -D2F 2 CF 1 CCF 3 D1H 2 CH 1 CCH 3 -D2
Variables:CC 1.53CCl 1.76CF 1.37CH 1.09CCCl 109.4CCF 109.5CCH 109.6D1 60.0D2 60.1
# RHF/6-31G(d)
CHFCl-CHFCl Meso form
0 1CC 1 CCCl 1 CCl 2 CCClCl 2 CCl 1 CCCl 3 180.0F 1 CF 2 CCF 4 -D1H 1 CH 2 CCH 4 D2F 2 CF 1 CCF 3 D1H 2 CH 1 CCH 3 -D2
Variables:CC 1.53CCl 1.76CF 1.37CH 1.09CCCl 109.4CCF 109.5CCH 109.6D1 60.0D2 60.1
%Chk=e2_03rr# APFD/6-311+g(2d,p) Int=(UltraFine,Acc2E=12)
CHFCl-CHFCl RR form
0 1C -0.21212700 0.73161900 -0.22992100C 0.21212700 -0.73161900 -0.22992100Cl -2.00719000 0.83296900 -0.33069000Cl 2.00719000 -0.83296900 -0.33069000F 0.21212700 1.35290700 0.89999500H 0.18447700 1.25204500 -1.09870700F -0.21212700 -1.35290700 0.89999500H -0.18447700 -1.25204500 -1.09870700
%Chk=e2_03ss# APFD/6-311+g(2d,p) Int=(UltraFine,Acc2E=12)
CHFCl-CHFCl SS form
0 1C 0.00000000 0.00000000 0.00000000C 0.00000000 0.00000000 1.53000000Cl 1.66007188 0.00000000 -0.58460359Cl -1.66007188 0.00000000 2.11460359F -0.64570942 1.11840152 -0.45731540H -0.51186846 -0.89016653 -0.36564221F 0.64570942 1.11840152 1.98731540H 0.51186846 -0.89016653 1.89564221
%Chk=e2_03meso# APFD/6-311+g(2d,p) Int=(UltraFine,Acc2E=12)
CHFCl-CHFCl Meso form
0 1C -0.00651000 0.00755000 -0.76227600C 0.00651000 -0.00755000 0.76227600Cl 1.68037800 0.00785300 -1.37845700Cl-1.68037800 -0.00785300 1.37845700F -0.64194900 -1.10947400 -1.21457900H -0.50059600 0.89323300 -1.15571500F 0.64194900 1.10947400 1.21457900H 0.50059600 -0.89323300 1.15571500
C C Ci
rr6 -0.217439 0.729438 -0.2381146 0.217439 -0.729438 -0.23811417 -1.996396 0.799891 -0.31400417 1.996396 -0.799891 -0.3140049 0.217439 1.355446 0.8761731 0.165182 1.246211 -1.1187979 -0.217439 -1.355446 0.8761731 -0.165182 -1.246211 -1.118797
ss6 0.217671 0.729377 -0.238443 6 -0.217671 -0.729377 -0.238443 17 1.996465 0.799937 -0.313858 17 -1.996465 -0.799937 -0.313858 9 -0.217671 1.355195 0.876128 1 -0.165180 1.246329 -1.118908 9 0.217671 -1.355195 0.876128 1 0.165180 -1.246329 -1.118908
meso6 -0.008432 0.003830 -0.762008 6 0.008432 -0.003830 0.762008 17 1.666223 0.008535 -1.359273 17 -1.666223 -0.008535 1.359273 9 -0.643267 -1.105774 -1.208275 1 -0.503886 0.894064 -1.152035 9 0.643267 1.105774 1.208275 1 0.503886 -0.894064 1.152035
rr6 -0.217662 0.729382 -0.238585 6 0.217662 -0.729382 -0.238585 17 -1.996412 0.799782 -0.313612 17 1.996412 -0.799782 -0.313612 9 0.217662 1.355615 0.875798 1 0.165167 1.246057 -1.119264 9 -0.217662 -1.355615 0.875798 1 -0.165167 -1.246057 -1.119264
ss6 0.217661 0.729382 -0.238585 6 -0.217661 -0.729382 -0.238585 17 1.996413 0.799781 -0.313612 17 -1.996413 -0.799781 -0.313612 9 -0.217661 1.355614 0.875798 1 -0.165168 1.246056 -1.119264 9 0.217661 -1.355614 0.875798 1 0.165168 -1.246056 -1.119264
C C Ci
E
E
Standard orientation: ---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z---------------------------------------------------------------------
1 6 0 -0.236395 0.727559 -0.2780442 6 0 0.236395 -0.727559 -0.2780443 17 0 -1.995870 0.770567 -0.2780444 17 0 1.995870 -0.770567 -0.2780445 9 0 0.236395 1.362025 0.8403586 1 0 0.137433 1.233480 -1.1682107 9 0 -0.236395 -1.362025 0.8403588 1 0 -0.137433 -1.233480 -1.168210
---------------------------------------------------------------------
Dipole moment (Debye):X= 0.0000 Y= 0.0000 Z= -2.8352 Tot= 2.8352
Total atomic charges: RR SS meso
1 C 0.142585 0.142585 0.136697 2 C 0.142585 0.142585 0.136697 3 Cl -0.016204 -0.016204 -0.015932 4 Cl -0.016204 -0.016204 -0.015932 5 F -0.358731 -0.358731 -0.362706 6 H 0.232350 0.232350 0.241941 7 F -0.358731 -0.358731 -0.362706 8 H 0.232350 0.232350 0.241941
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C v D d
E
Summary of the potential surface scan: N R SCF MP2 MP3 QCISD
---- --------- ----------- ----------- ----------- -----------1 0.5000 -1.06343 -1.09475 -1.09974 -1.101112 0.5200 -1.07798 -1.10933 -1.11435 -1.115763 0.5400 -1.09017 -1.12156 -1.12661 -1.12806… … … … … … … … … … … … … … … … … … … … …50 1.4800 -1.00833 -1.04855 -1.05945 -1.0698551 1.5000 -1.00465 -1.04524 -1.05638 -1.06719
---- --------- ----------- ----------- ----------- -----------
E
R
( )
NO
YES
Item Value Threshold Converged? Maximum Force 0.011072 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.023880 0.001800 NO RMS Displacement 0.013007 0.001200 NO
Item Value Threshold Converged?
Maximum Force 0.000003 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.008201 0.001800 NO
RMS Displacement 0.001435 0.001200 NO
Optimization completed on the basis of negligible forces.
-- Stationary point found.
%Chk=x2_04# opt APFD/6-311+g(2d,p) Int=(UltraFine,Acc2E=12)
FluoroEthylene
0 1C 0.00000000 0.00000000 0.00000000C 0.00000000 0.00000000 1.33000000H 0.84955881 0.00000000 -0.48851798F -1.09762900 -0.00000000 -0.63883533H -0.85640931 0.00000000 1.82864225H 0.85580583 0.00000000 1.82769104
D h Cs
C v C v C h
Cs D h
E
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E
%Chk=benzene# B3LYP/6-31G(d) Opt(tight)
Benzene Opt & SP
0,1CC,1,CCC,1,CC,2,120.C,2,CC,1,120.,3,0.C,3,CC,1,120.,2,0.C,4,CC,2,120.,1,0.H,1,CH,2,120.,4,180.H,2,CH,1,120.,7,0.H,3,CH,1,120.,7,0.H,4,CH,2,120.,8,0.H,5,CH,3,120.,9,0.H,6,CH,4,120.,10,0.
CC=1.38617CH=1.07561
--Link1--%Chk=benzene# QCISD/aug-cc-pvtz Geom=AllCheck Guess=Read
SCF Done: E(RHF) = -230.780413627 A.U. after 9 cyclesE2 = -0.9641269890D+00 EUMP2 = -0.23174454061568D+03MP4(R+Q)= 0.32748558D-01E3= -0.24178821D-01 EUMP3= -0.23176871944D+03E4(DQ)= 0.98687629D-02 UMP4(DQ)= -0.23175885067D+03E4(SDQ)= 0.25025220D-02 UMP4(SDQ)= -0.23176621691D+03**********************DD1Dir will call FoFJK 2 times, MxPair= 120NAB= 120 NAA= 0 NBB= 0 NumPrc= 4.DE(Corr)= -0.98761102 E(CORR)= -231.76802465 Delta=-8.54D-08NORM(A)= 0.11682841D+01Largest amplitude= 4.61D-02Discarding MO integrals.
h
d
D
D h E
D d E
ED E
E D hD d
D
D h
D d
D
E E E
E E
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N
n n
E E E E
EEE
E E E E
# B3LYP/6-31G* Massage
BEN BSSE
0 1 C 0.000000 1.406104 -0.124527C 1.217721 0.703052 -0.124527C 1.217721 -0.703052 -0.124527C 0.000000 -1.406104 -0.124527C -1.217721 -0.703052 -0.124527C -1.217721 0.703052 -0.124527H 0.000000 2.492034 -0.130763H 2.158164 1.246017 -0.130763H 2.158164 -1.246017 -0.130763H 0.000000 -2.492034 -0.130763H -2.158164 -1.246017 -0.130763H -2.158164 1.246017 -0.130763Li 0.000000 0.000000 1.755846
13 Nuc 0.0
# B3LYP/6-31G* Massage
Li+ BSSE
1 1 C 0.000000 1.406104 -0.124527C 1.217721 0.703052 -0.124527C 1.217721 -0.703052 -0.124527C 0.000000 -1.406104 -0.124527C -1.217721 -0.703052 -0.124527C -1.217721 0.703052 -0.124527H 0.000000 2.492034 -0.130763H 2.158164 1.246017 -0.130763H 2.158164 -1.246017 -0.130763H 0.000000 -2.492034 -0.130763H -2.158164 -1.246017 -0.130763H -2.158164 1.246017 -0.130763Li 0.000000 0.000000 1.755846
1 Nuc 0.0 2 Nuc 0.0 3 Nuc 0.0 4 Nuc 0.0 5 Nuc 0.0 6 Nuc 0.0 7 Nuc 0.0 8 Nuc 0.0 9 Nuc 0.0 10 Nuc 0.0 11 Nuc 0.0 12 Nuc 0.0
# B3LYP/6-31G*
BEN BSSE Gaussian 03
0 1 C 0.000000 1.406104 -0.124527C 1.217721 0.703052 -0.124527C 1.217721 -0.703052 -0.124527C 0.000000 -1.406104 -0.124527C -1.217721 -0.703052 -0.124527C -1.217721 0.703052 -0.124527H 0.000000 2.492034 -0.130763H 2.158164 1.246017 -0.130763H 2.158164 -1.246017 -0.130763H 0.000000 -2.492034 -0.130763H -2.158164 -1.246017 -0.130763H -2.158164 1.246017 -0.130763Li-Bq 0.000000 0.000000 1.755846
# B3LYP/6-31G*
Li+ BSSE Gaussian 03
1 1 C-Bq 0.000000 1.406104 -0.124527C-Bq 1.217721 0.703052 -0.124527C-Bq 1.217721 -0.703052 -0.124527C-Bq 0.000000 -1.406104 -0.124527C-Bq -1.217721 -0.703052 -0.124527C-Bq -1.217721 0.703052 -0.124527H-Bq 0.000000 2.492034 -0.130763H-Bq 2.158164 1.246017 -0.130763H-Bq 2.158164 -1.246017 -0.130763H-Bq 0.000000 -2.492034 -0.130763H-Bq -2.158164 -1.246017 -0.130763H-Bq -2.158164 1.246017 -0.130763Li 0.000000 0.000000 1.755846
# B3LYP/6-31G* counterpoise=2
Ben-Li+
1 1, 0 1, 1 1C 0.000000 1.406103 -0.122157 1 C 1.217721 0.703052 -0.122157 1 C 1.217721 -0.703052 -0.122157 1 C 0.000000 -1.406103 -0.122157 1 C -1.217721 -0.703052 -0.122157 1 C -1.217721 0.703052 -0.122157 1 H 0.000000 2.492033 -0.128393 1 H 2.158164 1.246017 -0.128393 1 H 2.158164 -1.246017 -0.128393 1 H 0.000000 -2.492033 -0.128393 1 H -2.158164 -1.246017 -0.128393 1 H -2.158164 1.246017 -0.128393 1 Li 0.000000 0.000000 1.758216 2
E
E E E E
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E
Ecor E E E E
E
#T RHF/6-31G(D) Freq Test
Formaldehyde Frequencies
0,1CO,1,ABH,1,AH,2,HABH,1,AH,2,HAB,3,180.
AB=1.18429AH=1.09169HAB=122.13658
1 2 3 B1 B2 A1
Frequencies -- 1336.0041 1383.6449 1679.5843 Red. masses -- 1.3689 1.3442 1.1039 Frc consts -- 1.4395 1.5162 1.8348 IR Inten -- 0.3694 23.1589 8.6240 Raman Activ -- 0.7657 4.5170 12.8594 Depolar -- 0.7500 0.7500 0.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 2 8 -0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.08 3 1 -0.70 0.00 0.00 0.00 -0.25 -0.65 0.00 -0.35 -0.61 4 1 -0.70 0.00 0.00 0.00 -0.25 0.65 0.00 0.35 -0.61
4 5 6 A1 A1 B2
Frequencies -- 2028.0971 3159.3259 3231.2614 Red. masses -- 7.2497 1.0490 1.1206 Frc consts -- 17.5690 6.1692 6.8934 IR Inten -- 150.1861 49.7083 135.8583 Raman Activ -- 8.1124 137.7307 58.2883 Depolar -- 0.3281 0.1829 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.58 0.00 0.00 0.06 0.00 0.10 0.00 2 8 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.46 -0.19 0.00 0.61 -0.35 0.00 -0.60 0.37 4 1 0.00 0.46 -0.19 0.00 -0.61 -0.35 0.00 -0.60 -0.37
HEADERREMARK From FreqChk form.chkHETATM 1 C 1 0.000 0.000 0.000 CHETATM 2 O 1 0.000 0.000 1.184 OHETATM 3 H 1 0.924 0.000 -0.581 HHETATM 4 H 1 -0.924 0.000 -0.581 HCONECT 1 2 3 4CONECT 2 1CONECT 3 1CONECT 4 1END
file-format pdbopen-file freqchk.entir-band-count = 6ir-frequency(1) = 1336.0043ir-intensity(1) = 0.3694ir-normal-mode(1) = 0.,0.1741,0.,0.,-0.043,0.,0.,-0.6956,0.,0.,-0.6956,0.ir-frequency(2) = 1383.645ir-intensity(2) = 23.1585ir-normal-mode(2) = 0.1483,0.,0.,-0.0795,0.,0.,-0.2519,0.,-0.6499,-0.2519,0.,0.6499ir-frequency(3) = 1679.5843ir-intensity(3) = 8.624ir-normal-mode(3) = 0.,0.,-0.0039,0.,0.,0.08,-0.3505,0.,-0.6115,0.3505,0.,-0.6115ir-frequency(4) = 2028.0966ir-intensity(4) = 150.1839ir-normal-mode(4) = 0.,0.,0.5801,0.,0.,-0.4119,-0.4609,0.,-0.1856,0.4609,0.,-0.1856ir-frequency(5) = 3159.3252ir-intensity(5) = 49.7075ir-normal-mode(5) = 0.,0.,0.0612,0.,0.,-0.0013,0.6107,0.,-0.3538,-0.6107,0.,-0.3538ir-frequency(6) = 3231.2607ir-intensity(6) = 135.8564ir-normal-mode(6) = 0.1013,0.,0.,-0.0006,0.,0.,-0.5983,0.,0.37,-0.5983,0.,-0.37menu-compute-vibrational-spectrumexit-script
u u
g u
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%chk=E4_02D_b3lyp.chk # b3lyp/6-31g* opt(TS Calcall, NoEigenTest)
Cis-Trans TS for 1-fluoropropene HCCC=0
0 1 C -1.62138400 -0.36494300 -0.07645900 H -1.44564100 -1.19629300 -0.76500300 C -0.45146600 0.74880400 -0.22290600 H -2.51899100 0.15891100 -0.41231000 H -1.82028400 -0.78515000 0.92535500 H -0.80203500 1.45046000 0.56278400 C 0.53523900 0.06624200 0.35535100 H 0.59381400 -0.44928000 1.34677500 F 1.69420000 -0.21003000 -0.22228000
%chk=Aniline.chk # b3lyp/6-31g(d) opt freq
aniline planar
0 1 C 0.00000000 0.00000000 -0.92390485 C 0.00000000 -1.21638776 -0.21953157 C 0.00000000 -1.20393098 1.16765558 C 0.00000000 0.00000000 1.86505630 C -0.00000000 1.20393098 1.16765558 C -0.00000000 1.21638776 -0.21953157 N 0.00000000 0.00000000 -2.32432046 H 0.00000000 -2.17252009 -0.75506224 H 0.00000000 -2.15117956 1.71690881 H 0.00000000 0.00000000 2.95911537 H -0.00000000 2.15117956 1.71690881 H -0.00000000 2.17252009 -0.75506224 H 0.00000000 -0.85476810 -2.81899975 H -0.00000000 0.85476810 -2.81899975
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-------------------- Thermochemistry --------------------Temperature 298.150 Kelvin. Pressure 1.00000 Atm.Atom 1 has atomic number 6 and mass 12.00000Atom 2 has atomic number 8 and mass 15.99491Atom 3 has atomic number 1 and mass 1.00783Atom 4 has atomic number 1 and mass 1.00783Molecular mass: 30.01056 amu.Principal axes and moments of inertia in atomic units:
1 2 3Eigenvalues -- 6.37805 45.90607 52.28412
X 0.00000 0.00000 1.00000Y 0.00000 1.00000 0.00000Z 1.00000 0.00000 0.00000
This molecule is an asymmetric top.Rotational symmetry number 2.Rotational temperatures (Kelvin) 13.57999 1.88676 1.65660Rotational constants (GHZ): 282.96136 39.31378 34.51796Zero-point vibrational energy 69884.4 (Joules/Mol)
16.70278 (Kcal/Mol)
%CHK=Formaldehyde# APFD/6-311+g(2d,p) Int=(UltraFine,Acc2E=12) opt freq
Formaldehyde Frequencies
0,1CO,1,ABH,1,AH,2,HABH,1,AH,2,HAB,3,180.
AB=1.18429AH=1.09169HAB=122.13658
Vibrational temperatures: 1724.18 1815.64 2198.57 2650.24 4167.44(Kelvin) 4254.25
Zero-point correction= 0.026618 (Hartree/Particle)Thermal correction to Energy= 0.029486Thermal correction to Enthalpy= 0.030430Thermal correction to Gibbs Free Energy= 0.005620Sum of electronic and zero-point Energies= -114.417392Sum of electronic and thermal Energies= -114.414524Sum of electronic and thermal Enthalpies= -114.413580Sum of electronic and thermal Free Energies= -114.438390
E (Thermal) CV SKCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 18.502 6.425 52.217Electronic 0.000 0.000 0.000Translational 0.889 2.981 36.130Rotational 0.889 2.981 16.000Vibrational 16.725 0.464 0.087
Q Log10(Q) Ln(Q)Total Bot 0.260074D-02 -2.584903 -5.951958Total V=0 0.455307D+10 9.658305 22.239068Vib (Bot) 0.574712D-12 -12.240549 -28.184906Vib (V=0) 0.100614D+01 0.002658 0.006120Electronic 0.100000D+01 0.000000 0.000000Translational 0.646199D+07 6.810366 15.681448Rotational 0.700294D+03 2.845280 6.551500
H E k TG H TSS S S S SE E E E E
++E+H+G
%chk=formaldehyde
# b3lyp/6-311+g(2d,p) opt freq temp=300.0 Pressure=1.0 scale=0.9898
Formaldehyde Frequencies
0, 1C 0.000000 0.000000 0.000000O 0.000000 0.000000 1.184290H 0.924424 0.000000 -0.580713H -0.924424 0.000000 -0.580713
-------------------- Thermochemistry --------------------Temperature 300.000 Kelvin. Pressure 1.00000 Atm.Thermochemistry will use frequencies scaled by 0.9898.Atom 1 has atomic number 6 and mass 12.00000………………………………………………Zero-point correction= 0.026206 (Hartree/Particle)Thermal correction to Energy= 0.029096Thermal correction to Enthalpy= 0.030046Thermal correction to Gibbs Free Energy= 0.005051Sum of electronic and zero-point Energies= -114.518061Sum of electronic and thermal Energies= -114.515172Sum of electronic and thermal Enthalpies= -114.514221Sum of electronic and thermal Free Energies= -114.539216
-------------------- Thermochemistry --------------------Temperature 300.000 Kelvin. Pressure 1.00000 Atm.Atom 1 has atomic number 6 and mass 12.00000……………………………………….Zero-point correction= 0.026476 (Hartree/Particle)Thermal correction to Energy= 0.029364Thermal correction to Enthalpy= 0.030314Thermal correction to Gibbs Free Energy= 0.005321Sum of electronic and zero-point Energies= -114.517791Sum of electronic and thermal Energies= -114.514903Sum of electronic and thermal Enthalpies= -114.513953Sum of electronic and thermal Free Energies= -114.538946
%chk=formaldehyde
# b3lyp/6-311+g(2d,p) opt freq temp=300.0 Pressure=1.0
Formaldehyde Frequencies
0, 1C 0.000000 0.000000 0.000000O 0.000000 0.000000 1.184290H 0.924424 0.000000 -0.580713H -0.924424 0.000000 -0.580713
Zero-point correction
Thermal correction to Energy E
Thermal correction to Enthalpy H
Thermal correction to Gibbs Free Energy G
Sum of electronic and zero-point EnergiesSum of electronic and
thermal Energies ESum of electronic and thermal Enthalpie H
Sum of electronic and thermal Free Energies G
H
rH K H H
rG K G G
EE
EE
E
n n
n
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geometry
Any job
Any job
E E E E E E
E E
Temperature= 298.150000 Pressure= 1.000000E(ZPE)= 0.034647 E(Thermal)= 0.037639E(QCISD(T))= -342.889152 E(Empiric)= -0.025544DE(Plus)= -0.001095 DE(2DF)= -0.067816E(Delta-G3)= -0.324866 E(G3-Empiric)= -0.025544G3(0 K)= -343.273827 G3 Energy= -343.270834G3 Enthalpy= -343.269890 G3 Free Energy= -343.292942
Temperature= 298.150000 Pressure= 1.000000E(ZPE)= 0.023367 E(Thermal)= 0.026277E(QCISD(T))= -342.580606 E(Empiric)= -0.025544DE(Plus)= -0.001751 DE(2DF)= -0.067860E(Delta-G3)= -0.326125 E(G3-Empiric)= -0.025544G3(0 K)= -342.978519 G3 Energy= -342.975609G3 Enthalpy= -342.974664 G3 Free Energy= -342.998487
Temperature= 298.150000 Pressure= 1.000000E(ZPE)= 0.024065 E(Thermal)= 0.026964E(SCF)= -342.482274 DE(MP2)= -0.130275DE(CBS)= -0.043660 DE(MP34)= -0.018904DE(Int)= 0.013493 DE(Empirical)= -0.050417CBS-4 (0 K)= -342.687972 CBS-4 Energy= -342.685073CBS-4 Enthalpy= -342.684129 CBS-4 Free Energy= -342.707936
Temperature= 298.150000 Pressure= 1.000000E(ZPE)= 0.035395 E(Thermal)= 0.038372E(SCF)= -342.800334 DE(MP2)= -0.127521DE(CBS)= -0.037559 DE(MP34)= -0.021147DE(Int)= 0.012376 DE(Empirical)= -0.050386CBS-4 (0 K)= -342.989176 CBS-4 Energy= -342.986198CBS-4 Enthalpy= -342.985254 CBS-4 Free Energy= -343.008286
Temperature= 298.150000 Pressure= 1.000000E(ZPE)= 0.023627 E(Thermal)= 0.026539E(SCF)= -342.484401 DE(MP2)= -0.163722DE(CBS)= -0.020414 DE(MP34)= -0.028490DE(CCSD)= -0.004308 DE(Int)= 0.008585DE(Empirical)= -0.010895CBS-QB3 (0 K)= -342.680018 CBS-QB3 Energy= -342.677106CBS-QB3 Enthalpy= -342.676162 CBS-QB3 Free Energy= -342.700017
Temperature= 298.150000 Pressure= 1.000000E(ZPE)= 0.034854 E(Thermal)= 0.037847E(SCF)= -342.804729 DE(MP2)= -0.151589DE(CBS)= -0.017767 DE(MP34)= -0.029668DE(CCSD)= -0.004080 DE(Int)= 0.007589DE(Empirical)= -0.011432CBS-QB3 (0 K)= -342.976821 CBS-QB3 Energy= -342.973828CBS-QB3 Enthalpy= -342.972884 CBS-QB3 Free Energy= -342.995973
![Page 11: H Ñ A×1Í%Nº# Aî P < Â L Ê,º ]C^ Æ L Kd Ê,º73H < E F ......Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 1.22 0. H 0.94 -0.54 0. H -0.94 -0.54 0. Input orientation:](https://reader035.fdocuments.in/reader035/viewer/2022071004/5fc16c4cb20cff0fa044eda0/html5/thumbnails/11.jpg)
Differentiating once with respect to magnetic field using GIAOs.Calculating GIAO nuclear magnetic shielding tensors.SCF GIAO Magnetic shielding tensor (ppm):1 C Isotropic = 199.0522 Anisotropy = 0.0000XX= 199.0522 YX= 0.0000 ZX= 0.0000XY= 0.0000 YY= 199.0522 ZY= 0.0000XZ= 0.0000 YZ= 0.0000 ZZ= 199.0522Eigenvalues: 199.0522 199.0522 199.0522
2 H Isotropic = 32.0502 Anisotropy = 9.0696XX= 32.0502 YX= 3.0232 ZX= 3.0232XY= 3.0232 YY= 32.0502 ZY= 3.0232XZ= 3.0232 YZ= 3.0232 ZZ= 32.0502Eigenvalues: 29.0270 29.0270 38.0966
............
# RHF/6-31G(d) NMR
Methane NMR @ B3LYP/6-31G(d) Geometry
0,1CH,1,RH,1,R,2,109.471221H,1,R,2,109.471221,3,120.,0H,1,R,2,109.471221,3,-120.,0
Variables:R=1.09349799
# Summary of NMR spectra ( SCF GIAO Magnetic shielding)# Values for element H only# Reference: TMS HF/6-31G(d) GIAO# Reference shielding: 32.5976 ppm# Degenerate peaks are condensed together (Degeneracy Tolerance 0.05)## Shift (ppm) Degeneracy Atoms
0.5474000000 4.0000 2,3,4,5
%Chk=x4_04_butene# APFD/6-311+G(2d,p) Opt Freq Int=(UltraFine,Acc2E=12)
Trans 2-Butene NMR Properties
0 1C 0.000000 0.667614 0.000000C 0.000000 -0.667614 0.000000C 1.226946 -1.535762 0.000000C -1.226946 1.535762 0.000000H -0.957948 -1.192291 0.000000H 0.957948 1.192291 0.000000H 2.143559 -0.935724 0.000000H -2.143559 0.935724 0.000000H 1.251318 -2.192033 0.880777H 1.251318 -2.192033 -0.880777H -1.251318 2.192033 0.880777H -1.251318 2.192033 -0.880777
--Link1--%Chk=x4_04_butene# APFD/6-311+G(2d,p) NMR Guess=Read Geom=AllCheck Int=(UltraFine,Acc2E=12)
Summary of NMR spectra ( SCF GIAO Magnetic shielding)# Values for element H only# Reference: TMS APFD/6-311+G(2d,p) GIAO# Reference shielding: 31.8036 ppm# Degenerate peaks are condensed together (Degeneracy Tolerance 0.05)## Shift (ppm) Degeneracy Atoms
1.2710000000 4.0000 11,12,13,141.1419000000 2.0000 5,60.8319000000 4.0000 7,8,9,10
# Summary of NMR spectra ( SCF GIAO Magnetic shielding)# Values for element C only# Reference: TMS APFD/6-311+G(2d,p) GIAO# Reference shielding: 187.435 ppm# Degenerate peaks are condensed together (Degeneracy Tolerance 0.05)## Shift (ppm) Degeneracy Atoms
29.3209000000 2.0000 1,216.1612000000 2.0000 3,4
%Chk=benzene#T B3LYP/6-31G(d) Opt Test
Benzene Opt & NMR
0,1CC,1,CCC,1,CC,2,120.C,2,CC,1,120.,3,0.C,3,CC,1,120.,2,0.C,4,CC,2,120.,1,0.H,1,CH,2,120.,4,180.H,2,CH,1,120.,7,0.H,3,CH,1,120.,7,0.H,4,CH,2,120.,8,0.H,5,CH,3,120.,9,0.H,6,CH,4,120.,10,0.
CC=1.38617CH=1.07561
--Link1--%Chk=benzene%NoSave#T HF/6-311+G(2d,p) NMR Geom=AllCheck Guess=Read Test
%Chk=TMS#T B3LYP/6-31G(d) Opt FreqTMS, Opt + NMR0,1CSi,1,rsicC,2,rsic,1,acsicC,2,rsic,1,acsic,3,dtet,0C,2,rsic,1,acsic,3,-dtet,0H,1,rch,2,ach,3,d6,0H,1,rch,2,ach,3,d7,0H,1,rch,2,ach,3,d8,0H,3,rch,2,ach,1,d9,0H,3,rch,2,ach,1,d10,0H,3,rch,2,ach,1,d11,0H,4,rch,2,ach,1,d12,0H,4,rch,2,ach,1,d13,0H,4,rch,2,ach,1,d14,0H,5,rch,2,ach,1,d15,0H,5,rch,2,ach,1,d16,0H,5,rch,2,ach,1,d17,0rsic=1.867963acsic=109.471222rch=1.077794ach=111.579674d6=0.d7=120.d8=-120.d9=0.d10=119.999999d11=-119.999999d12=0.d13=119.999999d14=-119.999999d15=0.d16=119.999999d17=-119.999999dtet=120.--Link1--%Chk=TMS%NoSave#T RHF/6-311+G(2d,p) Geom=AllCheck Guess=Read NMR Test
Td
Exploring Chemistry 2nd ed.
%chk=TMS_3.chk# B3LYP/6-31G(d) Opt(vtight) Freq
TMS, Opt + Freq + NMR
0 1C 0.00000000 -0.00000000 1.89594226Si 0.00000000 0.00000000 0.00000000C -0.00000000 -1.78751150 -0.63198075C -1.54803037 0.89375575 -0.63198075C 1.54803037 0.89375575 -0.63198075H -0.88445100 -0.51063802 2.29647790H 0.88445100 -0.51063802 2.29647790H -0.00000000 1.02127604 2.29647790H 0.88445100 -2.33535280 -0.28405849H -0.88445100 -2.33535280 -0.28405849H -0.00000000 -1.82471478 -1.72836092H -1.58024935 1.93363343 -0.28405849H -1.58024935 0.91235739 -1.72836092H -2.46470035 0.40171937 -0.28405849H 2.46470035 0.40171937 -0.28405849H 1.58024935 0.91235739 -1.72836092H 1.58024935 1.93363343 -0.28405849
--Link1--%Chk=TMS_3# RHF/6-311+G(2d,p) Geom=AllCheck Guess=Read NMR
%chk=TMS_3.chk# APFD/6-311+G(2d,p) Guess=read geom=allcheck Opt(vtight) Freq
--Link1--%Chk=TMS_3# APFD/6-311+G(2d,p) Geom=AllCheck Guess=Read NMR
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%Chk=x4_06# opt=tight Int=(UltraFine,Acc2E=12) APFD/6-311+g(2d,p)
1.1.1-Propellane
0 1C 0.00000000 1.29800500 0.00000000C 1.12410500 -0.64900300 0.00000000C -1.12410500 -0.64900300 0.00000000C 0.00000000 0.00000000 0.78689700C 0.00000000 0.00000000 -0.78689700H 0.91484900 1.87886200 0.00000000H -0.91484900 1.87886200 0.00000000H 1.16971800 -1.73171300 0.00000000H 2.08456700 -0.14714900 0.00000000H -2.08456700 -0.14714900 0.00000000H -1.16971800 -1.73171300 0.00000000
--link1--%Chk=x4_06# nmr APFD/6-311+g(2d,p) Int=(UltraFine,Acc2E=12) geom=allcheck guess=read
%Chk=e7_02_ch2# opt freq 6-311+g(2d,p) apfd Int=(UltraFine,Acc2E=12)
Cyclopropane
0 1C -0.60414804 -0.14578295 0.41809374C 0.89696696 -0.14578295 0.41809374C 0.14638196 1.15419205 0.41809374H -1.14074404 -0.45565795 -0.49576426H -1.14074404 -0.45565795 1.33195174H 1.43352796 -0.45554995 -0.49579426H 1.43352796 -0.45554995 1.33198174H 0.14615896 1.77372005 1.33203774H 0.14615896 1.77372005 -0.49585026
--link1--%Chk=e7_02_ch2# apfd aug-cc-pVTZ nmr=mixedInt=(UltraFine,Acc2E=12) guess=read geom=allcheck
J J
J J- J- J-%Chk=e4_01_ir# opt freq=raman APFD/6-311+g(2d,p) Int=(UltraFine,Acc2E=12)
Formaldehyde IR Spectrum
0 1C 0.00000000 0.00000000 0.00000000O 0.00000000 0.00000000 1.18429000H 0.92442397 0.00000000 -0.58071282H -0.92442397 -0.00000000 -0.58071282
![Page 13: H Ñ A×1Í%Nº# Aî P < Â L Ê,º ]C^ Æ L Kd Ê,º73H < E F ......Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 1.22 0. H 0.94 -0.54 0. H -0.94 -0.54 0. Input orientation:](https://reader035.fdocuments.in/reader035/viewer/2022071004/5fc16c4cb20cff0fa044eda0/html5/thumbnails/13.jpg)
%chk=benzene.chk # APFD/6-311+G(2d,p) opt(tight) freq=ramanint(ultrafine acc2e=12) symm=loose
benzene IR & Raman
0 1 C -1.59530000 -0.48050000 0.00000000 C -1.59530000 0.91950000 0.00000000 C -0.38290000 1.61950000 0.00000000 C 0.82960000 0.91950000 0.00000000 C 0.82960000 -0.48050000 0.00000000 C -0.38290000 -1.18050000 0.00000000 H -2.53060000 -1.02050000 0.00000000 H -2.53060000 1.45950000 0.00000000 H -0.38290000 2.69950000 0.00000000 H 1.76490000 1.45950000 0.00000000 H 1.76490000 -1.02050000 0.00000000 H -0.38290000 -2.26050000 0.00000000
%Chk=e7_03_rr # opt freq=vcd 6-311+g(2d,p) apfd Int=(UltraFine,Acc2E=12)
(1R,4R) camphor
0 1 C 0.72100000 -0.23400000 0.25000000 C -0.84300000 -0.15600000 0.19600000 C 0.74500000 0.56600000 -1.09500000 ........................................................................H -1.34400000 -1.86100000 1.49900000
G G qi
iE kTiq
![Page 14: H Ñ A×1Í%Nº# Aî P < Â L Ê,º ]C^ Æ L Kd Ê,º73H < E F ......Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 1.22 0. H 0.94 -0.54 0. H -0.94 -0.54 0. Input orientation:](https://reader035.fdocuments.in/reader035/viewer/2022071004/5fc16c4cb20cff0fa044eda0/html5/thumbnails/14.jpg)
J. Am. Chem. Soc.
chk=e8_01.chk # td=(nstates=20) apfd/6-311+g(2d,p)int=(ultrafine,acc2e=12) iop(9/40=3) pop=full
Benzene excited state energies (20 lowest)
0 1 C 0.000000 1.389804 0.0 C 1.203605 0.694902 0.0 C 1.203605 -0.694902 0.0 C 0.000000 -1.389804 0.0 C -1.203605 -0.694902 0.0 C -1.203605 0.694902 0.0 H 0.000000 2.475234 0.0 H 2.143616 1.237617 0.0 H 2.143616 -1.237617 0.0 H 0.000000 -2.475234 0.0 H -2.143616 -1.237617 0.0
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.Excited State 1: Singlet-?Sym 5.4863 eV 225.99 nm f=0.0000 <S**2>=0.000
7 -> 34 0.001437 -> 61 -0.002038 -> 51 0.002878 -> 56 -0.00252
……………………………………………This state for optimization and/or second-order correction.Total Energy, E(TD-HF/TD-KS) = -231.908393236 Copying the excited state density for this state as the 1-particle RhoCI density.
6 7 8 9 10(B1U)--O (A1G)--O (E1U)--O (E1U)--O (E2G)--O
31 32 33 34 35 (B1U)--V (E1G)--V (E1G)--V (B2U)--V (B2G)--V
%chk=e8_02# opt freq apfd/6-311+g(2d,p) int=(ultrafine,acc2e=12) scrf(solvent=methanol)
triarylamine-based dye (TC1) in free form (conformation 1b) optimized in methanol
0 1N -1.96239300 -0.03212000 -0.02151400………………………………………………………..
--link1--%chk=e8_02# TD(NStates=10,Root=1,NonEqSolv) apfd/6-311+g(2d,p) geom=allcheck guess=read int=(ultrafine,acc2e=12) scrf(solvent=methanol) density=current
Excited State 1: Singlet-A 2.8163 eV 440.23 nm f=0.9874 <S**2>=0.00089 -> 90 0.70408
This state for optimization and/or second-order correction.Total Energy, E(TD-HF/TD-KS) = -1107.23787990 Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 3.9116 eV 316.97 nm f=0.0223 <S**2>=0.00084 -> 90 -0.1142287 -> 90 0.1677889 -> 91 0.66681
Excited State 3: Singlet-A 4.1363 eV 299.74 nm f=0.1549 <S**2>=0.00088 -> 90 0.6913289 -> 93 -0.11309
Excited State 4: Singlet-A 4.2036 eV 294.94 nm f=0.1182 <S**2>=0.00084 -> 90 0.1458687 -> 90 -0.1964489 -> 91 0.13747
f
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E
E
%Chk=e6_07_ts1 # OPT=QST2 FREQ APFd 6-311+G(2d,p) Int(Ultrafine,Acc2E=12)
CH2O <---> CO + H2 TS
0 1 C 0.00000000 0.00000000 0.00510956 O 0.00000000 0.00000000 1.12050957 H 1.58183742 0.20125902 -1.99446569 H 1.99147505 0.25337769 -1.55917193
CH2O <---> CO + H2 TS
0 1 C 0.00000000 0.00000000 0.00000000 O 0.00000000 0.00000000 1.20024500 H 0.94067800 0.00000000 -0.58467400 H -0.94067800 0.00000000 -0.58467400
%Chk=e6_07_ts2 # OPT=QST2 FREQ APFd 6-311+G(2d,p) Int(Ultrafine,Acc2E=12)
CH2O <---> HCOH TS
0 1 C 0.01058324 0.74131432 0.00000000 O 0.01058324 -0.56840562 0.00000000 H -1.07708721 0.98180888 0.00000000 H 0.92892181 -0.88244985 0.00000000
CH2O <---> HCOH TS
0 1 C 0.00000000 0.00000000 -0.52703800 O 0.00000000 0.00000000 0.67320700 H 0.00000000 -0.94067800 -1.11171200 H 0.00000000 0.94067800 -1.11171200
H
%OldChk=e6_07_ts1%Chk=e6_07_irc1# apfd/6-311+g(2d,p) geom=check guess=read Int=(Ultrafine,Acc2E=12)IRC(RCFC,MaxPoints=40,Step=20,Recorrect=Never,Phase=(1,4))
CH2O <---> CO + H2 IRC
0,1
Energies reported relative to the TS energy of -114.307224--------------------------------------------------------------------------
Summary of reaction path following--------------------------------------------------------------------------
Energy RxCoord1 -0.13706 -2.602602 -0.13573 -2.403693 -0.13198 -2.186394 -0.12520 -1.968785 -0.11481 -1.750916 -0.10039 -1.532297 -0.08280 -1.313428 -0.06365 -1.094529 -0.04449 -0.8756210 -0.02694 -0.6567211 -0.01265 -0.4378212 -0.00327 -0.2189313 0.00000 0.0000014 -0.00329 0.2189415 -0.01268 0.4378416 -0.02670 0.65677
………………………………………………………………..29 -0.11532 3.4877130 -0.11618 3.7066531 -0.11680 3.9255332 -0.11724 4.1441733 -0.11753 4.3621734 -0.11773 4.5786235 -0.11786 4.7641636 -0.11789 4.80531-------------------------------------------------------------------------
H
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H
%CHK=fch3cl-sn2-TS# apfd/6-311+g(2d,p)OPT(calcfc,TS)freq int(ultrafine,acc2e=12)F-CH3-Cl SN2 TS-1 1C Cl,1,RCCl H,1,RCH,2,A3 H,1,RCH,2,A3,3,120. H,1,RCH,2,A3,3,-120. X,1,1.,2,90.,3,180. F,1,R6,6,90.,2,180.
Variables: RCCl=2.133 RCH=1.062 R6=2.126 A3=97.3
2.0702 2.1143
%oldchk=fch3cl_sn2_TS%chk=fch3cl_sn2_Sol_TS# apfd/6-311+g(2d,p) opt(TS,calcfc) freq SCRF=(solvent=Acetonitrile)int(ultrafine acc2e=12) guess=read geom=check
TS acetonitrile
-1, 1
2.1833 1.9919
D h D h
%CHK=fch3f-sn2-TS# apfd/6-311+g(2d,p) OPT freq
F-CH3-F SN2 TS
-1 1CH 1 1.06H 1 1.06 2 120.0H 1 1.06 2 120.0 3 180.0F 1 1.8 2 90.0 3 90.0F 1 1.8 2 90.0 3 -90.0
1.837 1.837 E
%oldchk=fch3f_sn2_TS%chk=fch3f_sn2_IRC# apfd/6-311+g(2d,p) IRC(RCFC,MaxPoints=40,Recorrect=Never) int(ultrafine acc2e=12) guess=read geom=check
F-CH3-F SN2 IRC
-1 1
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