From 516a87381f0cddad73363ab436b7139999b81692 Mon Sep 17 00:00:00 2001 From: Mhrzz Date: Mon, 11 Mar 2024 13:21:41 +0800 Subject: [PATCH] Adding a file --- .DS_Store | Bin 0 -> 10244 bytes 12546/.DS_Store | Bin 0 -> 6148 bytes 12546/Answer/.DS_Store | Bin 0 -> 6148 bytes 12546/Question/.DS_Store | Bin 0 -> 6148 bytes 12546/Question/STO-3G/mol.GssOrb | 111 ++ 12546/Question/STO-3G/mol.RasOrb | 114 ++ 12546/Question/STO-3G/mol.RasOrb.1 | 111 ++ 12546/Question/STO-3G/mol.SpdOrb.1 | 111 ++ 12546/Question/STO-3G/mol.UhfOrb | 211 ++++ 12546/Question/STO-3G/mol.UnaOrb | 111 ++ 12546/Question/STO-3G/mol.err | 25 + 12546/Question/STO-3G/mol.guessorb.molden | 428 ++++++++ 12546/Question/STO-3G/mol.input | 23 + 12546/Question/STO-3G/mol.log | 1213 +++++++++++++++++++++ 12546/Question/STO-3G/mol.rasscf.molden | 428 ++++++++ 12546/Question/STO-3G/mol.scf.molden | 785 +++++++++++++ 12546/Question/STO-3G/mol.status | 1 + 12546/Question/STO-3G/xmldump | 27 + 18 files changed, 3699 insertions(+) create mode 100644 .DS_Store create mode 100644 12546/.DS_Store create mode 100644 12546/Answer/.DS_Store create mode 100644 12546/Question/.DS_Store create mode 100644 12546/Question/STO-3G/mol.GssOrb create mode 100644 12546/Question/STO-3G/mol.RasOrb create mode 100644 12546/Question/STO-3G/mol.RasOrb.1 create mode 100644 12546/Question/STO-3G/mol.SpdOrb.1 create mode 100644 12546/Question/STO-3G/mol.UhfOrb create mode 100644 12546/Question/STO-3G/mol.UnaOrb create mode 100644 12546/Question/STO-3G/mol.err create mode 100644 12546/Question/STO-3G/mol.guessorb.molden create mode 100644 12546/Question/STO-3G/mol.input create mode 100644 12546/Question/STO-3G/mol.log create mode 100644 12546/Question/STO-3G/mol.rasscf.molden create mode 100644 12546/Question/STO-3G/mol.scf.molden create mode 100644 12546/Question/STO-3G/mol.status create mode 100644 12546/Question/STO-3G/xmldump diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..5b95c66008233a9bb906a26e547243a8624fbb72 GIT binary patch literal 10244 zcmeI2O>7%Q6vyAVcI>Dixd|!Ci3Khk(qcP~KOhGa!li-(xU>gAu^n59!S-5-(}+e9 zK5zqpkSY$`kb2;Rxb%R;0fgwSaDo$`tt!Nc3NGyh@n+_E_dRFeRteGBX!q^Tf8PFP z-p=gKi~|5_ZLggN2mm01ySCZ;@Zi|AuJO?*Rp<}Bt$ckm><^FR^a(x!J_0@h zJ_0@hJ_7%h2;etcZ<*uP`lFA4kAROr6aoEy2yoZ7Ms{qid3E5yOaag)G1+W*p4BI4 z1F|);V{1{tO<7m8)>Y9ILs@rB4=7)a?ATiC4vHopipYv)D9X_B{(;F3s%EV}`Uv<4 z9F2gUyC>l^Y(W=BeEvRj=EaA()(_X$TfMM_X_-rNg|9o`eD##n+yAN$x8t>ebi(w~ z6yza?e?_QpGNcA4@y<-;?8P5{x<+h~Bc{7^a6Y8W5{30IKpDz{ude(R@r}y)x3fP> zKIMq{?i_;8>tDnO6a;_%jmILsQ8|BUVTw;VV!k_v;Lnc{KoKs&3M_NJT3z`-s+|Ae z<`F*n_rsX)&cXR=wKm}wkY0pRYkzl0t?Sd)u-Dxk<#OMt#Ia;*CY?!Vj%Qw}Z-@K! zQFFAnyVl%!Nnf1}!(MB0-fW%gcJ?>24?Gy+M1| z_|~nEna#{@WET$(PUQ=^>QYe39WDh2#Zqo5sFbRQhqIZ5M<0Lkg^kyG{XzJaE;D{v z=nDk*+w17~HlFDwMOES9#S}YOBaOkFVuGiy>PIF zsk+2TELj=%6;Uqr@nx>@QoVWk=A@xVzPwB>U6e?Dj<+Um1#*IW@!Kc3#<^D)ewAGG z|Pc z=ZR}H&ON=Eiw8qh?1Sjb+p|mO+?lzW|*Nw7g!q{sDj>6~ll zbl88Ng%F2-q3B21;h%;}8s~oYUOujGq{m#BF1RPC|MsB+BWMaPq%IjQX`H*7V)c#m znCsF7mu8ka*naa7@DcD4xVIy4%vL|p>;KRE^Y8!nc94ASeFXmJ5m3qX`uZAHaj!yP-mgC`fR##5IUmKm_W=4e1Af5gZB%F}7L@XE%zS`Vd9<4u8TI z@By5Aj41KpT#~v8vrCW!scb{E)bfh zR+9#6$WNFx5}0O(e)w9CCpBxQa11yG{x=5b+uejcP>@3j=fB^pUk}gEkM&>>WjaE= z>~!y*CMTcv>NfEoZ6-%&^2E+5E`dqrG0gA`ITVnB1{Ib0g!lRwO|mpEy4}yBvC+J= zxh1#cwtN{L=`t)v#VqfSrU&%&RO>8Sjz`h6G%1JeYmc-lMyX1s#vzRpGD&v9f4V2X>|eKy0Gg2#%?iARmu0V5}_S z42rO>h}Knbi6N{z>OHm#7%Pj`9RwF2f_D~Np$M}(uJ0Lh5P?P4I|dvBs|;+|$2Q&n z`@gRLSDoCGW56-6Rt$*dARP2DB)(f~!O>moVS9y*gzPGd#sxdRj?I9s;v3kE;G9PT W#DKA~h#D04BVcH7onzpiGVlY+kCWp7 literal 0 HcmV?d00001 diff --git a/12546/Answer/.DS_Store b/12546/Answer/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..b8c420e02fffd6d048eba5e2d47b9991c2204a4e GIT binary patch literal 6148 zcmeHKJ5Iwu5S?`*a72Mi%Dn(Z#055y5haBY1r9Y0&13=z5M{bEd%5mAc4n2a#35w`Q_NunAyy12(B<#e^Y z9T)Se=WUAr$N)dPeVXHUOf{`Mzp{?$9)3OdJ<2N2XUl2^OZxu!`FivAGFj)f*uty6 zcuNe={VHU^9VW1wY#zYiXRF(@{I@za4RwgA8()KReJUV>x1Vo+=ZVSzXa1xl#X z7Q;z6^j`gfVk0QwoKk|SlF)-Y(ub!r5L_kijOd&K<{}042q2)G!XkE5NWW< J82D2Lz5$+LO$z`3 literal 0 HcmV?d00001 diff --git a/12546/Question/.DS_Store b/12546/Question/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..c65a64bc2c3dd8ccac4739904b1a3f00c0cf7571 GIT binary patch literal 6148 zcmeHKy-EW?5T3aNIj~7-xi4T5e1SDwu(UYAP9#Q5k#K3O-S_b&Y^;45I~%|GQM}~9 zE{M#)?l(JsclW{V?hp~r9+y+12@%y8f-K5_hTH}l^)(_M6uG?$}3jIZs zy!#QgbVZkRO1tl0-CXbbH(k>#*4+a3`u*wo z27-ZuFn}{#q&_x`IT#2Af`M-aWPeB)g4wYc>ehitTL7S3qg9|wFCjU}F*_DRcpz-4 zKucwBG1$^!Pac;Yi=m|xd-K8m!$. + + Copyright (C) The OpenMolcas Authors + For the author list and the recommended citation, + consult the file CONTRIBUTORS.md + + ************************************************* + * pymolcas version py2.28 * + * build c4a6d18ded8cb6cad61d2372a9abd97c * + * (after the EMIL interpreter by V. Veryazov) * + ************************************************* + +configuration info +------------------ +Host name: pilogin1.pi.sjtu.edu.cn (Linux) +C Compiler ID: GNU +C flags: -std=gnu99 +Fortran Compiler ID: GNU +Fortran flags: -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fmax-stack-var-size=1048576 +Definitions: _MOLCAS_;_I8_;_LINUX_ +Parallel: OFF (GA=OFF) + + + ------------------------------------------------------------------------------------------ + | + | Project: mol + | Submitted from: /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD + | Scratch area: /tmp/mol + | Save outputs to: /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD + | Molcas: /lustre/home/acct-seeyz/seeyz-jaafar/toolkkits/OpenMolcas/build + | + | Scratch area is empty + | + | MOLCAS_DRIVER = /lustre/home/acct-seeyz/seeyz-jaafar/.local/bin/pymolcas + | MOLCAS_NPROCS = 1 + | MOLCAS_SOURCE = /lustre/home/acct-seeyz/seeyz-jaafar/toolkkits/OpenMolcas/OpenMolcas + | MOLCAS_STRUCTURE = 0 + | + ------------------------------------------------------------------------------------------ + +++ --------- Input file --------- + +&GATEWAY +XBAS +C.STO-3G +H.STO-3G +O.STO-3G +End of basis +ZMAT +H1 +C1 1 1.097 +O1 2 1.343 1 111 +H2 3 0.972 2 106.3 1 180 +O2 2 1.202 3 124.9 4 0 +End of z-matrix + +&SEWARD + +&SCF + UHF + +&RASSCF + OUTOrbitals= Canonical + LumOrb + +&MOTRA + JobIph + +&CCSDT + CCT + +-- ---------------------------------- + +--- Start Module: gateway at Mon Mar 11 12:36:32 2024 --- + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + &GATEWAY + + only a single process is used + available to each process: 2.0 GB of memory, 1 thread? + pid: 2800702 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +++ Symmetry information: + --------------------- + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I +-- + + +++ Basis set information: + ---------------------- + + + Basis set label: H.STO-3G..... + + Electronic valence basis set: + ------------------ + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Basis set label: C.STO-3G..... + + Electronic valence basis set: + ------------------ + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + + + Basis set label: O.STO-3G..... + + Electronic valence basis set: + ------------------ + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + + + Basis set label: H.STO-3G..... + + Electronic valence basis set: + ------------------ + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Basis set label: O.STO-3G..... + + Electronic valence basis set: + ------------------ + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X +-- + + +++ Molecular structure info: + ------------------------- + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C1 0.000000 0.000000 2.073030 0.000000 0.000000 1.097000 + 3 O1 2.369336 0.000000 2.982532 1.253799 0.000000 1.578288 + 4 H2 2.218830 0.000000 4.813170 1.174154 0.000000 2.547020 + 5 O2 -1.880898 0.000000 3.346493 -0.995329 0.000000 1.770888 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 C1 3 O1 4 H2 5 O2 + 1 H1 0.000000 + 2 C1 2.073030 0.000000 + 3 O1 3.809101 2.537902 0.000000 + 4 H2 5.299982 3.525844 1.836814 0.000000 + 5 O2 3.838854 2.271451 4.265789 4.354183 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 C1 3 O1 4 H2 5 O2 + 1 H1 0.000000 + 2 C1 1.097000 0.000000 + 3 O1 2.015690 1.343000 0.000000 + 4 H2 2.804630 1.865796 0.972000 0.000000 + 5 O2 2.031434 1.202000 2.257358 2.304135 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 1 H1 2 C1 3 O1 111.00 + 1 H1 2 C1 5 O2 124.10 + 3 O1 2 C1 5 O2 124.90 + 2 C1 3 O1 4 H2 106.30 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 1 H1 2 C1 3 O1 4 H2 111.00 106.30 -180.00 + 4 H2 3 O1 2 C1 5 O2 106.30 124.90 0.00 +-- + + + Nuclear Potential Energy 70.20979754 au + +--- Stop Module: gateway at Mon Mar 11 12:36:33 2024 /rc=_RC_ALL_IS_WELL_ --- +*** files: xmldump + saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD + +--- Start Module: seward at Mon Mar 11 12:36:33 2024 --- + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + &SEWARD + + only a single process is used + available to each process: 2.0 GB of memory, 1 thread? + pid: 2800831 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Velocity integrals + Orbital angular momentum around ( 0.2184 0.0000 2.8466 ) + Velocity quadrupole around ( 0.2184 0.0000 2.8466 ) + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 1.00E-14 + Integral cutoff threshold is set to <: 1.00E-16 + + Nuclear Potential Energy 70.20979754 au + + + Basis set specifications : + Symmetry species a + Basis functions 17 + + + Input file to MOLDEN was generated! + +--- Stop Module: seward at Mon Mar 11 12:36:34 2024 /rc=_RC_ALL_IS_WELL_ --- +*** files: mol.GssOrb mol.guessorb.molden xmldump + saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD + +*** symbolic link created: INPORB -> mol.GssOrb +--- Start Module: scf at Mon Mar 11 12:36:34 2024 --- + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + &SCF + + only a single process is used + available to each process: 2.0 GB of memory, 1 thread? + pid: 2800841 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + +++ Input section: + -------------- + + Header of the integral files: + + Integrals generated by Gateway/Seward, Mon Mar 11 12:36:33 2024 + + + Cartesian coordinates in Angstrom: + ----------------------------------------------------- + No. Label X Y Z + ----------------------------------------------------- + 1 H1 0.00000000 0.00000000 0.00000000 + 2 C1 0.00000000 0.00000000 1.09700000 + 3 O1 1.25379851 0.00000000 1.57828816 + 4 H2 1.17415428 0.00000000 2.54701970 + 5 O2 -0.99532852 0.00000000 1.77088807 + ----------------------------------------------------- + Nuclear repulsion energy = 70.20979754 +-- + +++ Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals alpha 12 + Occupied orbitals beta 12 + Secondary orbitals alpha 5 + Secondary orbitals beta 5 + Deleted orbitals 0 + Total number of orbitals 17 + Number of basis functions 17 +-- + + Molecular charge 0.000 + +++ Optimization specifications: + ---------------------------- + + SCF Algorithm: Conventional USCF + D(i)-D(i-1) density differences are used + Number of density matrices in core 5 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 1.00E-09 + Threshold for density matrix 1.00E-04 + Threshold for Fock matrix 1.50E-04 + Threshold for linear dependence 1.00E-09 + Threshold at which DIIS is turned on 1.50E-01 + Maximum depth in the DIIS procedure 5 + Maximum depth in the BFGS Hessian update 30 + Threshold at which QNR/C2DIIS is turned on 7.50E-02 + Threshold for Norm(delta) (QNR/C2DIIS) 1.00E-03 + All orbitals punched on: UHFORB +-- + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +++ Convergence information + UHF SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm in Sec. + 1 -185.872455903 -397.196270147 141.114016701 0.00E+00 5.12E-01* 2.23E-01* 6.96E+00 4.99E+01 None 0. + 2 -186.131774737 -396.181899155 139.840326875 -2.59E-01* 3.04E-01* 1.23E-01* 2.26E+00 4.99E+01 EDIIS 0. + 3 -186.188304409 -396.335464518 139.937362566 -5.65E-02* 1.77E-01* 6.03E-02* 1.12E+00 4.98E+01 EDIIS 0. + 4 -186.209977513 -396.313386086 139.893611030 -2.17E-02* 7.32E-02* 3.13E-02* 4.94E-01 4.98E+01 EDIIS 0. + 5 -186.213272669 -396.297379925 139.874309713 -3.30E-03* 1.20E-02* 1.28E-02* 3.09E-01 4.98E+01 c2DIIS 0. + 6 -186.215159704 -396.301718913 139.876761666 -1.89E-03* 8.85E-03* 2.18E-03* 3.35E-02 4.98E+01 QNRc2DIIS 0. + 7 -186.215187327 -396.298474360 139.873489490 -2.76E-05* 1.19E-02* 1.19E-03* 1.78E-02 4.98E+01 QNRc2DIIS 0. + 8 -186.215197743 -396.295581734 139.870586448 -1.04E-05* 1.49E-03* 3.73E-04* 1.99E-02 4.98E+01 QNRc2DIIS 0. + 9 -186.215198378 -396.295837043 139.870841122 -6.35E-07* 5.04E-04 6.26E-05 2.57E-03 4.98E+01 QNRc2DIIS 0. + 10 -186.215198427 -396.295781666 139.870785696 -4.89E-08* 5.26E-05 1.11E-05 1.11E-03 4.98E+01 QNRc2DIIS 0. + 11 -186.215198428 -396.295811840 139.870815869 -8.16E-10 1.99E-05 3.86E-06 1.03E-04 4.98E+01 QNRc2DIIS 0. + + Convergence after 11 Macro Iterations +-- + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + +:: Total SCF energy -186.2151984276 + One-electron energy -396.2958118398 + Two-electron energy 139.8708158691 + Nuclear repulsion energy 70.2097975432 + Kinetic energy (interpolated) 184.6727825241 + Virial theorem 1.0083521561 + Total spin, S(S+1) -0.0000000000 + Total spin, S -0.0000000000 + Max non-diagonal density matrix element 0.0000110597 + Max non-diagonal Fock matrix element 0.0000012628 + + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + +++ Molecular orbitals: + ------------------- + + Title: UHF orbitals (alpha) + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.3236 -20.2744 -11.1845 -1.4004 -1.2954 -0.8100 -0.6395 -0.5995 -0.5494 -0.4745 + Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + 1 H1 1s 0.0003 -0.0002 -0.0065 0.0325 0.0104 -0.2819 -0.2682 0.0286 -0.0000 0.2445 + 2 C1 1s 0.0005 -0.0005 0.9927 -0.1323 -0.0430 0.1572 -0.0105 -0.0785 -0.0000 -0.0025 + 3 C1 2s -0.0049 0.0075 0.0318 0.2992 0.0952 -0.5090 0.0541 0.2574 0.0000 0.0136 + 4 C1 2px -0.0045 -0.0054 -0.0002 -0.0023 -0.2093 -0.1316 0.2853 -0.2324 -0.0000 0.2496 + 5 C1 2py -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5194 0.0000 + 6 C1 2pz -0.0017 0.0038 0.0003 0.0918 0.0500 0.2249 0.4313 0.1575 -0.0000 -0.1932 + 7 O1 1s 0.9941 0.0008 0.0003 -0.1634 0.1594 -0.0379 0.0365 0.0635 -0.0000 0.0770 + 8 O1 2s 0.0268 -0.0003 -0.0044 0.5748 -0.5765 0.1637 -0.1806 -0.3085 0.0000 -0.4063 + 9 O1 2px -0.0039 0.0003 0.0023 -0.1116 0.0577 0.1779 -0.4061 -0.1848 0.0000 -0.4328 + 10 O1 2py 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6250 0.0000 + 11 O1 2pz 0.0020 -0.0005 0.0012 0.0326 -0.0428 0.3130 -0.1920 0.4073 0.0000 0.3961 + 12 H2 1s -0.0058 0.0001 -0.0015 0.0879 -0.1023 0.2581 -0.2067 0.2596 -0.0000 0.2866 + 13 O2 1s 0.0008 -0.9942 0.0001 -0.1333 -0.1744 -0.0693 0.0046 0.1084 0.0000 -0.0449 + 14 O2 2s 0.0002 -0.0265 -0.0056 0.4538 0.6108 0.2933 -0.0217 -0.5488 -0.0000 0.2537 + 15 O2 2px 0.0004 -0.0050 -0.0012 0.1098 0.0989 -0.0532 0.2243 0.4255 0.0000 -0.3415 + 16 O2 2py 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3832 -0.0000 + 17 O2 2pz 0.0005 0.0033 0.0007 -0.0597 -0.0745 0.1151 0.2890 -0.2330 0.0000 0.3372 + + Orbital 11 12 13 14 15 16 + Energy -0.3649 -0.3609 0.3074 0.5678 0.6755 0.7309 + Occ. No. 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0000 -0.3026 -0.0000 -0.5641 -0.9309 0.5610 + 2 C1 1s -0.0000 0.0073 -0.0000 -0.1043 -0.1808 -0.0610 + 3 C1 2s 0.0000 -0.0106 0.0000 0.6051 1.1332 0.3209 + 4 C1 2px -0.0000 0.0281 -0.0000 0.3014 -0.0270 0.6360 + 5 C1 2py 0.2907 -0.0000 -0.8501 0.0000 -0.0000 -0.0000 + 6 C1 2pz 0.0000 0.0870 0.0000 -0.1786 -0.3990 0.8983 + 7 O1 1s 0.0000 -0.0032 -0.0000 0.1191 -0.0106 0.0647 + 8 O1 2s 0.0000 0.0213 -0.0000 -0.7812 0.0895 -0.4286 + 9 O1 2px -0.0000 -0.3998 -0.0000 0.3538 0.2587 0.6776 + 10 O1 2py -0.7239 0.0000 0.3353 -0.0000 -0.0000 0.0000 + 11 O1 2pz -0.0000 0.0027 -0.0000 -0.5492 0.5779 0.3167 + 12 H2 1s 0.0000 -0.0589 0.0000 0.9653 -0.5721 -0.2185 + 13 O2 1s 0.0000 -0.0033 0.0000 0.0104 0.0398 0.0185 + 14 O2 2s -0.0000 0.0136 -0.0000 -0.0401 -0.2586 -0.1247 + 15 O2 2px -0.0000 -0.5087 0.0000 -0.0816 -0.2280 -0.3188 + 16 O2 2py 0.6221 0.0000 0.7180 -0.0000 -0.0000 0.0000 + 17 O2 2pz 0.0000 -0.7182 0.0000 -0.0289 0.2969 -0.2025 +-- + + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + +++ Molecular orbitals: + ------------------- + + Title: UHF orbitals (beta) + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.3236 -20.2744 -11.1845 -1.4004 -1.2954 -0.8100 -0.6395 -0.5995 -0.5494 -0.4745 + Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + 1 H1 1s 0.0003 -0.0002 -0.0065 0.0325 0.0104 -0.2819 -0.2682 0.0286 -0.0000 0.2445 + 2 C1 1s 0.0005 -0.0005 0.9927 -0.1323 -0.0430 0.1572 -0.0105 -0.0785 -0.0000 -0.0025 + 3 C1 2s -0.0049 0.0075 0.0318 0.2992 0.0952 -0.5090 0.0541 0.2574 0.0000 0.0136 + 4 C1 2px -0.0045 -0.0054 -0.0002 -0.0023 -0.2093 -0.1316 0.2853 -0.2324 -0.0000 0.2496 + 5 C1 2py -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5194 0.0000 + 6 C1 2pz -0.0017 0.0038 0.0003 0.0918 0.0500 0.2249 0.4313 0.1575 -0.0000 -0.1932 + 7 O1 1s 0.9941 0.0008 0.0003 -0.1634 0.1594 -0.0379 0.0365 0.0635 -0.0000 0.0770 + 8 O1 2s 0.0268 -0.0003 -0.0044 0.5748 -0.5765 0.1637 -0.1806 -0.3085 0.0000 -0.4063 + 9 O1 2px -0.0039 0.0003 0.0023 -0.1116 0.0577 0.1779 -0.4061 -0.1848 0.0000 -0.4328 + 10 O1 2py 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6250 0.0000 + 11 O1 2pz 0.0020 -0.0005 0.0012 0.0326 -0.0428 0.3130 -0.1920 0.4073 0.0000 0.3961 + 12 H2 1s -0.0058 0.0001 -0.0015 0.0879 -0.1023 0.2581 -0.2067 0.2596 -0.0000 0.2866 + 13 O2 1s 0.0008 -0.9942 0.0001 -0.1333 -0.1744 -0.0693 0.0046 0.1084 0.0000 -0.0449 + 14 O2 2s 0.0002 -0.0265 -0.0056 0.4538 0.6108 0.2933 -0.0217 -0.5488 -0.0000 0.2537 + 15 O2 2px 0.0004 -0.0050 -0.0012 0.1098 0.0989 -0.0532 0.2243 0.4255 0.0000 -0.3415 + 16 O2 2py 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3832 -0.0000 + 17 O2 2pz 0.0005 0.0033 0.0007 -0.0597 -0.0745 0.1151 0.2890 -0.2330 0.0000 0.3372 + + Orbital 11 12 13 14 15 16 + Energy -0.3649 -0.3609 0.3074 0.5678 0.6755 0.7309 + Occ. No. 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0000 -0.3026 -0.0000 -0.5641 -0.9309 0.5610 + 2 C1 1s -0.0000 0.0073 -0.0000 -0.1043 -0.1808 -0.0610 + 3 C1 2s 0.0000 -0.0106 0.0000 0.6051 1.1332 0.3209 + 4 C1 2px -0.0000 0.0281 -0.0000 0.3014 -0.0270 0.6360 + 5 C1 2py 0.2907 -0.0000 -0.8501 0.0000 -0.0000 -0.0000 + 6 C1 2pz 0.0000 0.0870 0.0000 -0.1786 -0.3990 0.8983 + 7 O1 1s 0.0000 -0.0032 -0.0000 0.1191 -0.0106 0.0647 + 8 O1 2s 0.0000 0.0213 -0.0000 -0.7812 0.0895 -0.4286 + 9 O1 2px -0.0000 -0.3998 -0.0000 0.3538 0.2587 0.6776 + 10 O1 2py -0.7239 0.0000 0.3353 -0.0000 -0.0000 0.0000 + 11 O1 2pz -0.0000 0.0027 -0.0000 -0.5492 0.5779 0.3167 + 12 H2 1s 0.0000 -0.0589 0.0000 0.9653 -0.5721 -0.2185 + 13 O2 1s 0.0000 -0.0033 0.0000 0.0104 0.0398 0.0185 + 14 O2 2s -0.0000 0.0136 -0.0000 -0.0401 -0.2586 -0.1247 + 15 O2 2px -0.0000 -0.5087 0.0000 -0.0816 -0.2280 -0.3188 + 16 O2 2py 0.6221 0.0000 0.7180 -0.0000 -0.0000 0.0000 + 17 O2 2pz 0.0000 -0.7182 0.0000 -0.0289 0.2969 -0.2025 +-- + + +++ Molecular charges: + ------------------ + + Mulliken charges per centre and basis function type + --------------------------------------------------- + + H1 C1 O1 H2 O2 + alpha beta alpha beta alpha beta alpha beta alpha beta + 1s 0.4648 0.4648 0.9969 0.9969 0.9988 0.9988 0.3892 0.3892 0.9990 0.9990 + 2s 0.0000 0.0000 0.5402 0.5402 0.9085 0.9085 0.0000 0.0000 0.9318 0.9318 + 2px 0.0000 0.0000 0.3890 0.3890 0.7045 0.7045 0.0000 0.0000 0.7396 0.7396 + 2pz 0.0000 0.0000 0.4855 0.4855 0.6056 0.6056 0.0000 0.0000 0.8467 0.8467 + 2py 0.0000 0.0000 0.4543 0.4543 0.9316 0.9316 0.0000 0.0000 0.6142 0.6142 + Total 0.4648 0.4648 2.8659 2.8659 4.1489 4.1489 0.3892 0.3892 4.1312 4.1312 + Total 0.9296 5.7318 8.2979 0.7783 8.2624 + + Charge 0.0704 0.2682 -0.2979 0.2217 -0.2624 + + Total electronic charge= 24.000000 + + Total charge= -0.000000 +-- + + +++ Molecular orbitals: + ------------------- + + Title: Natural orbitals + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.3236 -20.2744 -11.1845 -1.4004 -1.2954 -0.8100 -0.6395 -0.5995 -0.5494 -0.4745 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 H1 1s 0.0003 0.0002 -0.0065 -0.0325 -0.0104 0.2819 -0.2682 -0.0286 -0.0000 -0.2445 + 2 C1 1s 0.0005 0.0005 0.9927 0.1323 0.0430 -0.1572 -0.0105 0.0785 -0.0000 0.0025 + 3 C1 2s -0.0049 -0.0075 0.0318 -0.2992 -0.0952 0.5090 0.0541 -0.2574 0.0000 -0.0136 + 4 C1 2px -0.0045 0.0054 -0.0002 0.0023 0.2093 0.1316 0.2853 0.2324 -0.0000 -0.2496 + 5 C1 2py -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5194 -0.0000 + 6 C1 2pz -0.0017 -0.0038 0.0003 -0.0918 -0.0500 -0.2249 0.4313 -0.1575 -0.0000 0.1932 + 7 O1 1s 0.9941 -0.0008 0.0003 0.1634 -0.1594 0.0379 0.0365 -0.0635 -0.0000 -0.0770 + 8 O1 2s 0.0268 0.0003 -0.0044 -0.5748 0.5765 -0.1637 -0.1806 0.3085 0.0000 0.4063 + 9 O1 2px -0.0039 -0.0003 0.0023 0.1116 -0.0577 -0.1779 -0.4061 0.1848 0.0000 0.4328 + 10 O1 2py 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6250 -0.0000 + 11 O1 2pz 0.0020 0.0005 0.0012 -0.0326 0.0428 -0.3130 -0.1920 -0.4073 0.0000 -0.3961 + 12 H2 1s -0.0058 -0.0001 -0.0015 -0.0879 0.1023 -0.2581 -0.2067 -0.2596 -0.0000 -0.2866 + 13 O2 1s 0.0008 0.9942 0.0001 0.1333 0.1744 0.0693 0.0046 -0.1084 0.0000 0.0449 + 14 O2 2s 0.0002 0.0265 -0.0056 -0.4538 -0.6108 -0.2933 -0.0217 0.5488 -0.0000 -0.2537 + 15 O2 2px 0.0004 0.0050 -0.0012 -0.1098 -0.0989 0.0532 0.2243 -0.4255 0.0000 0.3415 + 16 O2 2py 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.3832 0.0000 + 17 O2 2pz 0.0005 -0.0033 0.0007 0.0597 0.0745 -0.1151 0.2890 0.2330 0.0000 -0.3372 + + Orbital 11 12 13 14 15 16 17 + Energy -0.3649 -0.3609 0.3074 0.5678 0.6755 0.7309 0.9745 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0000 0.3026 -0.0000 0.5641 0.9309 0.5610 -0.2230 + 2 C1 1s -0.0000 -0.0073 -0.0000 0.1043 0.1808 -0.0610 0.0684 + 3 C1 2s 0.0000 0.0106 0.0000 -0.6051 -1.1332 0.3209 -0.5092 + 4 C1 2px -0.0000 -0.0281 -0.0000 -0.3014 0.0270 0.6359 1.0433 + 5 C1 2py 0.2906 0.0000 -0.8501 -0.0000 0.0000 -0.0000 -0.0000 + 6 C1 2pz 0.0000 -0.0870 0.0000 0.1786 0.3990 0.8984 -0.6653 + 7 O1 1s 0.0000 0.0032 -0.0000 -0.1191 0.0106 0.0647 0.0147 + 8 O1 2s 0.0000 -0.0213 -0.0000 0.7812 -0.0895 -0.4286 -0.1080 + 9 O1 2px -0.0000 0.3998 -0.0000 -0.3538 -0.2587 0.6776 0.1112 + 10 O1 2py -0.7239 -0.0000 0.3353 0.0000 0.0000 0.0000 -0.0000 + 11 O1 2pz -0.0000 -0.0027 -0.0000 0.5492 -0.5779 0.3167 0.3452 + 12 H2 1s 0.0000 0.0589 0.0000 -0.9653 0.5721 -0.2185 -0.1384 + 13 O2 1s 0.0000 0.0033 0.0000 -0.0104 -0.0398 0.0185 -0.1124 + 14 O2 2s -0.0000 -0.0136 -0.0000 0.0401 0.2586 -0.1247 0.8626 + 15 O2 2px -0.0000 0.5087 0.0000 0.0816 0.2280 -0.3189 0.7336 + 16 O2 2py 0.6221 -0.0000 0.7180 0.0000 0.0000 0.0000 0.0000 + 17 O2 2pz 0.0000 0.7182 0.0000 0.0289 -0.2969 -0.2024 -0.5145 +-- + + +++ Molecular properties: + --------------------- + + Charge (e): + = -0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 7.8323E-01 Y= -5.9177E-16 Z= 9.1943E-02 Total= 7.8860E-01 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.1156 0.0000 1.5064 + XX= -1.9154E+01 XY= 4.7236E-17 XZ= 2.1390E+00 YY= -1.4779E+01 + YZ= 2.7238E-16 ZZ= -1.2990E+01 + In traceless form (Debye*Ang) + XX= -5.2698E+00 XY= 7.0854E-17 XZ= 3.2085E+00 YY= 1.2933E+00 + YZ= 4.0857E-16 ZZ= 3.9765E+00 +-- + + + Input file to MOLDEN was generated! + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### WARNING: RunFile label nBas ### + ### was used 62 times ### + ### ### + ### ### + ############################################################################### + ############################################################################### +--- Stop Module: scf at Mon Mar 11 12:36:35 2024 /rc=_RC_ALL_IS_WELL_ --- +*** files: mol.scf.molden mol.UhfOrb mol.UnaOrb xmldump + saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD + +*** symbolic link created: INPORB -> mol.UnaOrb +--- Start Module: rasscf at Mon Mar 11 12:36:35 2024 --- + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + &RASSCF + + only a single process is used + available to each process: 2.0 GB of memory, 1 thread? + pid: 2801146 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by Gateway/Seward, Mon Mar 11 12:36:33 2024 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + ----------------------------------------------------- + No. Label X Y Z + ----------------------------------------------------- + 1 H1 0.00000000 0.00000000 0.00000000 + 2 C1 0.00000000 0.00000000 1.09700000 + 3 O1 1.25379851 0.00000000 1.57828816 + 4 H2 1.17415428 0.00000000 2.54701970 + 5 O2 -0.99532852 0.00000000 1.77088807 + ----------------------------------------------------- + Nuclear repulsion energy = 70.20979754 + +++ Wave function specifications: + ----------------------------- + + Number of closed shell electrons 24 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 12 + Number of active orbitals 0 + Number of secondary orbitals 5 + Spin quantum number 0.0 + State symmetry 1 +-- + +++ Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 12 + Active orbitals 0 + RAS1 orbitals 0 + RAS2 orbitals 0 + RAS3 orbitals 0 + Secondary orbitals 5 + Deleted orbitals 0 + Number of basis functions 17 +-- + +++ CI expansion specifications: + ---------------------------- + + Number of CSFs 1 + Number of determinants 1 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + + highest root included in the CI 1 + max. size of the explicit Hamiltonian 1 +-- + +++ Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 1.000E-08 + Threshold for max MO rotation 1.000E-01 + Threshold for max BLB element 1.000E-04 + Level shift parameter 5.000E-01 + Make Quasi-Newton update +-- + + The MO-coefficients are taken from the file: + INPORB + Title:UHF natural orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime + iter iter root energy change param element value shift minimum type update hh:mm:ss + Nr of preliminary CI iterations: 1 + 1 1 2 1 -186.21519843 0.00E+00 4.50E-06 9 13 1 7.71E-06 0.00 0.00 SX NO 0:00:00 + 2 1 2 1 -186.21519843 -8.92E-11 1.23E-06 7 16 1 2.82E-06 0.00 0.00 SX NO 0:00:00 + 3 1 2 1 -186.21519843 -1.43E-11 7.94E-07 9 13 1 1.36E-06 0.00 0.00 SX NO 0:00:00 + 4 1 2 1 -186.21519843 -2.56E-12 3.03E-07 9 13 1 5.19E-07 0.00 0.00 SX NO 0:00:00 + Convergence after 4 iterations + 5 1 2 1 -186.21519843 -7.11E-13 3.03E-07 9 13 1 2.78E-07 0.00 0.00 SX NO 0:00:00 + + Natural orbitals and occupation numbers for root 1 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + +++ Wave function specifications: + ----------------------------- + + Number of closed shell electrons 24 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 12 + Number of active orbitals 0 + Number of secondary orbitals 5 + Spin quantum number 0.0 + State symmetry 1 +-- + +++ Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 12 + Active orbitals 0 + RAS1 orbitals 0 + RAS2 orbitals 0 + RAS3 orbitals 0 + Secondary orbitals 5 + Deleted orbitals 0 + Number of basis functions 17 +-- + +++ CI expansion specifications: + ---------------------------- + + Number of CSFs 1 + Number of determinants 1 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 +-- + +++ Final optimization conditions: + ------------------------------ + + Average CI energy -186.21519843 + RASSCF energy for state 1 -186.21519843 + Super-CI energy -0.00000000 + RASSCF energy change -0.00000000 + Max change in MO coefficients 2.574E-07 + Max non-diagonal density matrix element 3.028E-07 + Maximum BLB matrix element 2.780E-07 + (orbital pair 9, 13 in symmetry 1) + Norm of electronic gradient 4.206E-07 +-- + + + Final state energy(ies): + ------------------------ + +:: RASSCF root number 1 Total energy: -186.21519843 + +++ Molecular orbitals: + ------------------- + + All orbitals are eigenfunctions of the PT2 Fock matrix + + + + + Molecular orbitals for symmetry species 1: a + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.3236 -20.2744 -11.1845 -1.4004 -1.2954 -0.8100 -0.6395 -0.5995 -0.5495 -0.4745 + + 1 H1 1s 0.0003 0.0002 -0.0065 -0.0325 -0.0104 0.2819 -0.2682 -0.0286 -0.0000 -0.2445 + 2 C1 1s 0.0005 0.0005 0.9927 0.1323 0.0430 -0.1572 -0.0105 0.0785 -0.0000 0.0025 + 3 C1 2s -0.0049 -0.0075 0.0318 -0.2992 -0.0952 0.5090 0.0541 -0.2574 0.0000 -0.0136 + 4 C1 2px -0.0045 0.0054 -0.0002 0.0023 0.2093 0.1316 0.2853 0.2324 -0.0000 -0.2496 + 5 C1 2py -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5194 -0.0000 + 6 C1 2pz -0.0017 -0.0038 0.0003 -0.0918 -0.0500 -0.2249 0.4313 -0.1575 -0.0000 0.1932 + 7 O1 1s 0.9941 -0.0008 0.0003 0.1634 -0.1594 0.0379 0.0365 -0.0635 -0.0000 -0.0770 + 8 O1 2s 0.0268 0.0003 -0.0044 -0.5748 0.5765 -0.1637 -0.1806 0.3085 0.0000 0.4063 + 9 O1 2px -0.0039 -0.0003 0.0023 0.1116 -0.0577 -0.1779 -0.4061 0.1848 0.0000 0.4328 + 10 O1 2py 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6250 -0.0000 + 11 O1 2pz 0.0020 0.0005 0.0012 -0.0326 0.0428 -0.3130 -0.1920 -0.4073 0.0000 -0.3961 + 12 H2 1s -0.0058 -0.0001 -0.0015 -0.0879 0.1023 -0.2581 -0.2067 -0.2597 -0.0000 -0.2866 + 13 O2 1s 0.0008 0.9942 0.0001 0.1333 0.1744 0.0693 0.0046 -0.1084 0.0000 0.0449 + 14 O2 2s 0.0002 0.0265 -0.0056 -0.4538 -0.6108 -0.2933 -0.0217 0.5488 -0.0000 -0.2537 + 15 O2 2px 0.0004 0.0050 -0.0012 -0.1098 -0.0989 0.0532 0.2243 -0.4255 0.0000 0.3415 + 16 O2 2py 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.3832 0.0000 + 17 O2 2pz 0.0005 -0.0033 0.0007 0.0597 0.0745 -0.1151 0.2890 0.2330 0.0000 -0.3372 + + + Orbital 11 12 + Energy -0.3649 -0.3609 + + 1 H1 1s -0.0000 0.3026 + 2 C1 1s -0.0000 -0.0073 + 3 C1 2s 0.0000 0.0106 + 4 C1 2px -0.0000 -0.0281 + 5 C1 2py 0.2906 0.0000 + 6 C1 2pz 0.0000 -0.0870 + 7 O1 1s 0.0000 0.0032 + 8 O1 2s 0.0000 -0.0213 + 9 O1 2px -0.0000 0.3998 + 10 O1 2py -0.7239 -0.0000 + 11 O1 2pz -0.0000 -0.0027 + 12 H2 1s 0.0000 0.0589 + 13 O2 1s 0.0000 0.0033 + 14 O2 2s -0.0000 -0.0136 + 15 O2 2px -0.0000 0.5087 + 16 O2 2py 0.6221 -0.0000 + 17 O2 2pz 0.0000 0.7182 +-- + + Von Neumann Entropy (Root 1) = -0.00000 + + + Mulliken population analysis for root number: 1 + ----------------------------------------------- + + +++ Molecular charges: + ------------------ + + Mulliken charges per centre and basis function type + --------------------------------------------------- + + H1 C1 O1 H2 O2 + 1s 0.9296 1.9938 1.9975 0.7783 1.9980 + 2s 0.0000 1.0804 1.8170 0.0000 1.8636 + 2px 0.0000 0.7781 1.4089 0.0000 1.4791 + 2pz 0.0000 0.9711 1.2112 0.0000 1.6934 + 2py 0.0000 0.9085 1.8632 0.0000 1.2283 + Total 0.9296 5.7318 8.2979 0.7783 8.2624 + + N-E 0.0704 0.2682 -0.2979 0.2217 -0.2624 + + Total electronic charge= 24.000000 + + Total charge= -0.000000 +-- + + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + +++ Molecular properties: + --------------------- + + Charge (e): + = -0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 7.8323E-01 Y= -5.9177E-16 Z= 9.1940E-02 Total= 7.8861E-01 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.1156 0.0000 1.5064 + XX= -1.9154E+01 XY= 4.7237E-17 XZ= 2.1390E+00 YY= -1.4779E+01 + YZ= 2.7238E-16 ZZ= -1.2990E+01 + In traceless form (Debye*Ang) + XX= -5.2697E+00 XY= 7.0856E-17 XZ= 3.2085E+00 YY= 1.2933E+00 + YZ= 4.0857E-16 ZZ= 3.9765E+00 +-- + + + Input file to MOLDEN was generated! + + Canonical orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Mon Mar 11 12:36:35 2024 /rc=_RC_ALL_IS_WELL_ --- +*** files: mol.rasscf.molden mol.RasOrb mol.RasOrb.1 mol.SpdOrb.1 xmldump + saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD + +*** symbolic link created: INPORB -> mol.RasOrb +--- Start Module: motra at Mon Mar 11 12:36:36 2024 --- + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + &MOTRA + + only a single process is used + available to each process: 2.0 GB of memory, 1 thread? + pid: 2801272 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Header of the integral files: + + Integrals generated by Gateway/Seward, Mon Mar 11 12:36:33 2024 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + ----------------------------------------------------- + No. Label X Y Z + ----------------------------------------------------- + 1 H1 0.00000000 0.00000000 0.00000000 + 2 C1 0.00000000 0.00000000 1.09700000 + 3 O1 1.25379851 0.00000000 1.57828816 + 4 H2 1.17415428 0.00000000 2.54701970 + 5 O2 -0.99532852 0.00000000 1.77088807 + ----------------------------------------------------- + Nuclear repulsion energy = 70.20979754 + + Orbital specifications: + ----------------------- + + Symmetry species: 1 + Number of basis functions: 17 + Frozen orbitals: 3 + Deleted orbitals: 0 + Number of orbitals used: 14 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 17 17 17 17 14 14 14 14 5565 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.00TOTAL I/O TIME(SEC) 0.00 + +--- Stop Module: motra at Mon Mar 11 12:36:36 2024 /rc=_RC_ALL_IS_WELL_ --- +*** files: xmldump + saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD + +*** symbolic link created: INPORB -> mol.RasOrb +--- Start Module: ccsdt at Mon Mar 11 12:36:36 2024 --- + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + &CCSDT + + only a single process is used + available to each process: 2.0 GB of memory, 1 thread? + pid: 2801285 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + RHF closed shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 + Frozen orbitals 3 + Deleted orbitals 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 24 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 12 + Number of active orbitals 0 + Number of secondary orbitals 5 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a closed shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 + Frozen orbitals 0 + Inactive orbitals 12 + Active orbitals 0 + Secondary orbitals 5 + Deleted orbitals 0 + Number of basis functions 17 + + + SCF energy: -186.21519843 + ----------- + + Required WRK size-sum : 36335 + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 1 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 + Total no. of orbitals 14 + No. of occupied orbitals with alpha spin 9 + No. of occupied orbitals with beta spin 9 + No. of virtual orbitals with alpha spin 5 + No. of virtual orbitals with beta spin 5 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : NO + + SPIN ADAPTATION : NONE + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : 0.00000 + DENOMINATOR SHIFT FOR VIRT. : 0.00000 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nProcs, myRank 1 0 + Basic Work space requirements : 55708 + Max Size 255998339 + Final Work space requirements : 62176 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -186.36863654 -0.15343812 -0.15343812 + 2 -186.38096788 -0.16576946 -0.01233134 + 3 -186.39012287 -0.17492444 -0.00915498 + 4 -186.39160720 -0.17640877 -0.00148433 + 5 -186.39285989 -0.17766146 -0.00125269 + 6 -186.39321025 -0.17801182 -0.00035036 + 7 -186.39344263 -0.17824420 -0.00023238 + 8 -186.39353068 -0.17833225 -0.00008805 + 9 -186.39358170 -0.17838327 -0.00005102 + 10 -186.39360440 -0.17840598 -0.00002271 + 11 -186.39361680 -0.17841837 -0.00001240 + 12 -186.39362280 -0.17842437 -0.00000599 + 13 -186.39362599 -0.17842757 -0.00000320 + 14 -186.39362761 -0.17842918 -0.00000161 + 15 -186.39362846 -0.17843003 -0.00000085 + 16 -186.39362890 -0.17843048 -0.00000044 + 17 -186.39362914 -0.17843071 -0.00000023 + 18 -186.39362926 -0.17843083 -0.00000012 + 19 -186.39362932 -0.17843090 -0.00000006 + Convergence after 20 Iterations + + + Total energy (diff) : -186.39362932 -0.00000006 + Correlation energy : -0.1784308961897 + Reference energy : -186.2151984277012 + E1aa contribution : 0.00000000 + E1bb contribution : 0.00000000 + E2aaaa contribution : -0.01326086 + E2bbbb contribution : -0.01326086 + E2abab contribution : -0.15190918 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 6 0 -0.0469168000 + 1 0 1 0 4 0 9 0 0.0286287576 + 1 0 1 0 4 0 4 0 0.0123034569 + 1 0 1 0 2 0 7 0 0.0101463514 + 1 0 1 0 2 0 9 0 -0.0083548806 + Euclidian norm is : 0.0606044243 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 6 0 -0.0469168000 + 1 0 1 0 4 0 9 0 0.0286287576 + 1 0 1 0 4 0 4 0 0.0123034569 + 1 0 1 0 2 0 7 0 0.0101463514 + 1 0 1 0 2 0 9 0 -0.0083548806 + Euclidian norm is : 0.0606044243 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 1 1 1 4 1 9 8 0.0333885967 + 1 1 1 1 5 1 8 7 0.0233614457 + 1 1 1 1 4 1 6 4 -0.0191879032 + 1 1 1 1 5 1 6 5 -0.0154602911 + 1 1 1 1 5 1 7 6 -0.0143813144 + Euclidian norm is : 0.0734941429 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 1 1 1 4 1 9 8 0.0333885967 + 1 1 1 1 5 1 8 7 0.0233614457 + 1 1 1 1 4 1 6 4 -0.0191879032 + 1 1 1 1 5 1 6 5 -0.0154602911 + 1 1 1 1 5 1 7 6 -0.0143813144 + Euclidian norm is : 0.0734941429 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 1 1 1 1 1 8 8 -0.1345413185 + 1 1 1 1 1 1 6 6 -0.0713192090 + 1 1 1 1 1 1 6 8 -0.0691408150 + 1 1 1 1 1 1 8 6 -0.0691408150 + 1 1 1 1 4 4 4 4 -0.0406292960 + Euclidian norm is : 0.2997537259 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + NORB 14 + NOA 9 + NOB 9 + NVA 5 + NVB 5 + + NUMBER OF IRREPS : 1 + MULTIPLICITY : 1 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)++ = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : NONE + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : 0.00000E+00 + DENOMINATOR SHIFT FOR VIRT. : 0.00000E+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 17769 + Allocation of work space : Done +--- Stop Module: ccsdt at Mon Mar 11 12:36:37 2024 /rc=-6 --- +*** files: xmldump + saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD +--- Module ccsdt spent 1 second --- + +.########################. +.# Non-zero return code #. +.########################. + + Timing: Wall=5.20 User=1.28 System=0.36 diff --git a/12546/Question/STO-3G/mol.rasscf.molden b/12546/Question/STO-3G/mol.rasscf.molden new file mode 100644 index 0000000..09d3aba --- /dev/null +++ b/12546/Question/STO-3G/mol.rasscf.molden @@ -0,0 +1,428 @@ +[Molden Format] +[N_Atoms] + 5 +[Atoms] (AU) +H1 1 1 0.00000000 0.00000000 0.00000000 +C1 2 6 0.00000000 0.00000000 2.07302956 +O1 3 8 2.36933580 0.00000000 2.98253236 +H2 4 1 2.21883002 0.00000000 4.81316966 +O2 5 8 -1.88089831 0.00000000 3.34649345 +[Charge] (Mulliken) + 7.0438889527415838E-002 + 0.26817813729479845 + -0.29788118432390576 + 0.22169910023710959 + -0.26243494273546730 +[GTO] (AU) + 1 + s 3 + 3.425250914E+00 1.543289673E-01 + 6.239137298E-01 5.353281423E-01 + 1.688554040E-01 4.446345422E-01 + + 2 + s 3 + 7.161683735E+01 1.543289673E-01 + 1.304509632E+01 5.353281423E-01 + 3.530512160E+00 4.446345422E-01 + s 3 + 2.941249355E+00 -9.996722919E-02 + 6.834830964E-01 3.995128261E-01 + 2.222899159E-01 7.001154689E-01 + p 3 + 2.941249355E+00 1.559162750E-01 + 6.834830964E-01 6.076837186E-01 + 2.222899159E-01 3.919573931E-01 + + 3 + s 3 + 1.307093214E+02 1.543289673E-01 + 2.380886605E+01 5.353281423E-01 + 6.443608313E+00 4.446345422E-01 + s 3 + 5.033151319E+00 -9.996722919E-02 + 1.169596125E+00 3.995128261E-01 + 3.803889600E-01 7.001154689E-01 + p 3 + 5.033151319E+00 1.559162750E-01 + 1.169596125E+00 6.076837186E-01 + 3.803889600E-01 3.919573931E-01 + + 4 + s 3 + 3.425250914E+00 1.543289673E-01 + 6.239137298E-01 5.353281423E-01 + 1.688554040E-01 4.446345422E-01 + + 5 + s 3 + 1.307093214E+02 1.543289673E-01 + 2.380886605E+01 5.353281423E-01 + 6.443608313E+00 4.446345422E-01 + s 3 + 5.033151319E+00 -9.996722919E-02 + 1.169596125E+00 3.995128261E-01 + 3.803889600E-01 7.001154689E-01 + p 3 + 5.033151319E+00 1.559162750E-01 + 1.169596125E+00 6.076837186E-01 + 3.803889600E-01 3.919573931E-01 + +[MO] +Sym= 1a +Ene= -20.3240 +Spin= Alpha +Occup= 0.00000 + 1 0.00027904 + 2 0.00049971 + 3 -0.00491007 + 4 -0.00452259 + 5 -0.00000000 + 6 -0.00168190 + 7 0.99408821 + 8 0.02676446 + 9 -0.00393739 + 10 0.00000000 + 11 0.00197020 + 12 -0.00580978 + 13 0.00077577 + 14 0.00023101 + 15 0.00041701 + 16 0.00000000 + 17 0.00046654 +Sym= 2a +Ene= -20.2740 +Spin= Alpha +Occup= 0.00000 + 1 0.00016382 + 2 0.00052374 + 3 -0.00754098 + 4 0.00542552 + 5 -0.00000000 + 6 -0.00377744 + 7 -0.00084967 + 8 0.00026334 + 9 -0.00030178 + 10 -0.00000000 + 11 0.00045028 + 12 -0.00010333 + 13 0.99421639 + 14 0.02646092 + 15 0.00495882 + 16 -0.00000000 + 17 -0.00329536 +Sym= 3a +Ene= -11.1840 +Spin= Alpha +Occup= 0.00000 + 1 -0.00653771 + 2 0.99272570 + 3 0.03181655 + 4 -0.00017652 + 5 -0.00000000 + 6 0.00026922 + 7 0.00030762 + 8 -0.00441154 + 9 0.00225115 + 10 -0.00000000 + 11 0.00122936 + 12 -0.00152481 + 13 0.00007436 + 14 -0.00557490 + 15 -0.00119648 + 16 0.00000000 + 17 0.00070632 +Sym= 4a +Ene= -1.4004 +Spin= Alpha +Occup= 0.00000 + 1 -0.03246169 + 2 0.13229949 + 3 -0.29920459 + 4 0.00228483 + 5 -0.00000000 + 6 -0.09175638 + 7 0.16343326 + 8 -0.57478328 + 9 0.11164517 + 10 0.00000000 + 11 -0.03258449 + 12 -0.08794383 + 13 0.13333216 + 14 -0.45376843 + 15 -0.10981439 + 16 0.00000000 + 17 0.05967413 +Sym= 5a +Ene= -1.2954 +Spin= Alpha +Occup= 0.00000 + 1 -0.01040067 + 2 0.04303159 + 3 -0.09523959 + 4 0.20931876 + 5 0.00000000 + 6 -0.05000637 + 7 -0.15941525 + 8 0.57646628 + 9 -0.05767073 + 10 -0.00000000 + 11 0.04284385 + 12 0.10225391 + 13 0.17438565 + 14 -0.61078088 + 15 -0.09893535 + 16 -0.00000000 + 17 0.07452352 +Sym= 6a +Ene= -0.8100 +Spin= Alpha +Occup= 0.00000 + 1 0.28185607 + 2 -0.15721150 + 3 0.50899155 + 4 0.13160381 + 5 -0.00000000 + 6 -0.22493481 + 7 0.03792670 + 8 -0.16373944 + 9 -0.17794105 + 10 -0.00000000 + 11 -0.31303415 + 12 -0.25805306 + 13 0.06925165 + 14 -0.29325808 + 15 0.05320028 + 16 -0.00000000 + 17 -0.11509586 +Sym= 7a +Ene= -0.6395 +Spin= Alpha +Occup= 0.00000 + 1 -0.26815456 + 2 -0.01045599 + 3 0.05409947 + 4 0.28525060 + 5 0.00000000 + 6 0.43134151 + 7 0.03648474 + 8 -0.18057733 + 9 -0.40606508 + 10 0.00000000 + 11 -0.19199873 + 12 -0.20674306 + 13 0.00456138 + 14 -0.02174180 + 15 0.22431223 + 16 -0.00000000 + 17 0.28898039 +Sym= 8a +Ene= -0.5996 +Spin= Alpha +Occup= 0.00000 + 1 -0.02858114 + 2 0.07850738 + 3 -0.25742039 + 4 0.23242587 + 5 -0.00000000 + 6 -0.15752566 + 7 -0.06345420 + 8 0.30853833 + 9 0.18477918 + 10 0.00000000 + 11 -0.40726050 + 12 -0.25965178 + 13 -0.10844624 + 14 0.54879371 + 15 -0.42549077 + 16 0.00000000 + 17 0.23295437 +Sym= 9a +Ene= -0.5494 +Spin= Alpha +Occup= 0.00000 + 1 -0.00000000 + 2 -0.00000000 + 3 0.00000000 + 4 -0.00000000 + 5 0.51943414 + 6 -0.00000000 + 7 -0.00000000 + 8 0.00000000 + 9 0.00000000 + 10 0.62500870 + 11 0.00000000 + 12 -0.00000000 + 13 0.00000000 + 14 -0.00000000 + 15 0.00000000 + 16 0.38320376 + 17 0.00000000 +Sym= 10a +Ene= -0.4745 +Spin= Alpha +Occup= 0.00000 + 1 -0.24450022 + 2 0.00252516 + 3 -0.01360489 + 4 -0.24962853 + 5 -0.00000000 + 6 0.19318721 + 7 -0.07702259 + 8 0.40629556 + 9 0.43276746 + 10 -0.00000000 + 11 -0.39614826 + 12 -0.28655490 + 13 0.04492959 + 14 -0.25366918 + 15 0.34152850 + 16 0.00000000 + 17 -0.33723797 +Sym= 11a +Ene= -0.3649 +Spin= Alpha +Occup= 0.00000 + 1 -0.00000000 + 2 -0.00000000 + 3 0.00000000 + 4 -0.00000000 + 5 0.29064982 + 6 0.00000000 + 7 0.00000000 + 8 0.00000000 + 9 -0.00000000 + 10 -0.72391739 + 11 -0.00000000 + 12 0.00000000 + 13 0.00000000 + 14 -0.00000000 + 15 -0.00000000 + 16 0.62209624 + 17 0.00000000 +Sym= 12a +Ene= -0.3609 +Spin= Alpha +Occup= 0.00000 + 1 0.30258834 + 2 -0.00730340 + 3 0.01064532 + 4 -0.02809418 + 5 0.00000000 + 6 -0.08700037 + 7 0.00318027 + 8 -0.02126007 + 9 0.39980410 + 10 -0.00000000 + 11 -0.00266419 + 12 0.05888912 + 13 0.00332989 + 14 -0.01364984 + 15 0.50868309 + 16 -0.00000000 + 17 0.71817753 +Sym= 13a +Ene= 0.3074 +Spin= Alpha +Occup= 0.00000 + 1 -0.00000000 + 2 -0.00000000 + 3 0.00000000 + 4 -0.00000000 + 5 -0.85006979 + 6 0.00000000 + 7 -0.00000000 + 8 -0.00000000 + 9 -0.00000000 + 10 0.33532457 + 11 -0.00000000 + 12 0.00000000 + 13 0.00000000 + 14 -0.00000000 + 15 0.00000000 + 16 0.71800217 + 17 0.00000000 +Sym= 14a +Ene= 0.5678 +Spin= Alpha +Occup= 0.00000 + 1 0.56406388 + 2 0.10425177 + 3 -0.60508645 + 4 -0.30144652 + 5 -0.00000000 + 6 0.17859468 + 7 -0.11909820 + 8 0.78117499 + 9 -0.35380314 + 10 0.00000000 + 11 0.54924510 + 12 -0.96533073 + 13 -0.01039170 + 14 0.04008917 + 15 0.08160104 + 16 0.00000000 + 17 0.02889501 +Sym= 15a +Ene= 0.6755 +Spin= Alpha +Occup= 0.00000 + 1 0.93089918 + 2 0.18081661 + 3 -1.13322176 + 4 0.02699527 + 5 0.00000000 + 6 0.39897223 + 7 0.01055450 + 8 -0.08950494 + 9 -0.25874000 + 10 0.00000000 + 11 -0.57785954 + 12 0.57209914 + 13 -0.03976575 + 14 0.25862533 + 15 0.22798911 + 16 0.00000000 + 17 -0.29685267 +Sym= 16a +Ene= 0.7308 +Spin= Alpha +Occup= 0.00000 + 1 0.56099553 + 2 -0.06102833 + 3 0.32086554 + 4 0.63598403 + 5 -0.00000000 + 6 0.89834470 + 7 0.06467699 + 8 -0.42857460 + 9 0.67756943 + 10 0.00000000 + 11 0.31668765 + 12 -0.21848277 + 13 0.01851014 + 14 -0.12468550 + 15 -0.31882596 + 16 0.00000000 + 17 -0.20245134 +Sym= 17a +Ene= 0.9745 +Spin= Alpha +Occup= 0.00000 + 1 -0.22302405 + 2 0.06838282 + 3 -0.50925110 + 4 1.04325280 + 5 -0.00000000 + 6 -0.66537331 + 7 0.01465595 + 8 -0.10794917 + 9 0.11119117 + 10 -0.00000000 + 11 0.34520101 + 12 -0.13841254 + 13 -0.11243623 + 14 0.86257248 + 15 0.73366400 + 16 0.00000000 + 17 -0.51447221 diff --git a/12546/Question/STO-3G/mol.scf.molden b/12546/Question/STO-3G/mol.scf.molden new file mode 100644 index 0000000..334644f --- /dev/null +++ b/12546/Question/STO-3G/mol.scf.molden @@ -0,0 +1,785 @@ +[Molden Format] +[N_Atoms] + 5 +[Atoms] (AU) +H1 1 1 0.00000000 0.00000000 0.00000000 +C1 2 6 0.00000000 0.00000000 2.07302956 +O1 3 8 2.36933580 0.00000000 2.98253236 +H2 4 1 2.21883002 0.00000000 4.81316966 +O2 5 8 -1.88089831 0.00000000 3.34649345 +[Charge] (Mulliken) + 7.0438587597221769E-002 + 0.26817872147649702 + -0.29788218952434775 + 0.22169988337626034 + -0.26243500292579469 +[GTO] (AU) + 1 + s 3 + 3.425250914E+00 1.543289673E-01 + 6.239137298E-01 5.353281423E-01 + 1.688554040E-01 4.446345422E-01 + + 2 + s 3 + 7.161683735E+01 1.543289673E-01 + 1.304509632E+01 5.353281423E-01 + 3.530512160E+00 4.446345422E-01 + s 3 + 2.941249355E+00 -9.996722919E-02 + 6.834830964E-01 3.995128261E-01 + 2.222899159E-01 7.001154689E-01 + p 3 + 2.941249355E+00 1.559162750E-01 + 6.834830964E-01 6.076837186E-01 + 2.222899159E-01 3.919573931E-01 + + 3 + s 3 + 1.307093214E+02 1.543289673E-01 + 2.380886605E+01 5.353281423E-01 + 6.443608313E+00 4.446345422E-01 + s 3 + 5.033151319E+00 -9.996722919E-02 + 1.169596125E+00 3.995128261E-01 + 3.803889600E-01 7.001154689E-01 + p 3 + 5.033151319E+00 1.559162750E-01 + 1.169596125E+00 6.076837186E-01 + 3.803889600E-01 3.919573931E-01 + + 4 + s 3 + 3.425250914E+00 1.543289673E-01 + 6.239137298E-01 5.353281423E-01 + 1.688554040E-01 4.446345422E-01 + + 5 + s 3 + 1.307093214E+02 1.543289673E-01 + 2.380886605E+01 5.353281423E-01 + 6.443608313E+00 4.446345422E-01 + s 3 + 5.033151319E+00 -9.996722919E-02 + 1.169596125E+00 3.995128261E-01 + 3.803889600E-01 7.001154689E-01 + p 3 + 5.033151319E+00 1.559162750E-01 + 1.169596125E+00 6.076837186E-01 + 3.803889600E-01 3.919573931E-01 + +[MO] +Sym= 1a +Ene= -20.3240 +Spin= Alpha +Occup= 1.00000 + 1 0.00027904 + 2 0.00049970 + 3 -0.00491007 + 4 -0.00452258 + 5 -0.00000000 + 6 -0.00168190 + 7 0.99408821 + 8 0.02676447 + 9 -0.00393739 + 10 0.00000000 + 11 0.00197021 + 12 -0.00580977 + 13 0.00077580 + 14 0.00023101 + 15 0.00041701 + 16 0.00000000 + 17 0.00046654 +Sym= 1a +Ene= -20.3240 +Spin= Beta +Occup= 1.00000 + 1 0.00027904 + 2 0.00049970 + 3 -0.00491007 + 4 -0.00452258 + 5 -0.00000000 + 6 -0.00168190 + 7 0.99408821 + 8 0.02676447 + 9 -0.00393739 + 10 0.00000000 + 11 0.00197021 + 12 -0.00580977 + 13 0.00077580 + 14 0.00023101 + 15 0.00041701 + 16 0.00000000 + 17 0.00046654 +Sym= 2a +Ene= -20.2740 +Spin= Alpha +Occup= 1.00000 + 1 -0.00016382 + 2 -0.00052374 + 3 0.00754098 + 4 -0.00542552 + 5 0.00000000 + 6 0.00377744 + 7 0.00084969 + 8 -0.00026334 + 9 0.00030178 + 10 0.00000000 + 11 -0.00045028 + 12 0.00010333 + 13 -0.99421639 + 14 -0.02646092 + 15 -0.00495882 + 16 0.00000000 + 17 0.00329536 +Sym= 2a +Ene= -20.2740 +Spin= Beta +Occup= 1.00000 + 1 -0.00016382 + 2 -0.00052374 + 3 0.00754098 + 4 -0.00542552 + 5 0.00000000 + 6 0.00377744 + 7 0.00084969 + 8 -0.00026334 + 9 0.00030178 + 10 0.00000000 + 11 -0.00045028 + 12 0.00010333 + 13 -0.99421639 + 14 -0.02646092 + 15 -0.00495882 + 16 0.00000000 + 17 0.00329536 +Sym= 3a +Ene= -11.1840 +Spin= Alpha +Occup= 1.00000 + 1 -0.00653772 + 2 0.99272570 + 3 0.03181654 + 4 -0.00017652 + 5 -0.00000000 + 6 0.00026921 + 7 0.00030762 + 8 -0.00441155 + 9 0.00225116 + 10 -0.00000000 + 11 0.00122936 + 12 -0.00152481 + 13 0.00007436 + 14 -0.00557490 + 15 -0.00119648 + 16 0.00000000 + 17 0.00070632 +Sym= 3a +Ene= -11.1840 +Spin= Beta +Occup= 1.00000 + 1 -0.00653772 + 2 0.99272570 + 3 0.03181654 + 4 -0.00017652 + 5 -0.00000000 + 6 0.00026921 + 7 0.00030762 + 8 -0.00441155 + 9 0.00225116 + 10 -0.00000000 + 11 0.00122936 + 12 -0.00152481 + 13 0.00007436 + 14 -0.00557490 + 15 -0.00119648 + 16 0.00000000 + 17 0.00070632 +Sym= 4a +Ene= -1.4004 +Spin= Alpha +Occup= 1.00000 + 1 0.03246183 + 2 -0.13229969 + 3 0.29920519 + 4 -0.00228518 + 5 0.00000000 + 6 0.09175652 + 7 -0.16343283 + 8 0.57478157 + 9 -0.11164513 + 10 -0.00000000 + 11 0.03258458 + 12 0.08794367 + 13 -0.13333250 + 14 0.45376957 + 15 0.10981480 + 16 -0.00000000 + 17 -0.05967431 +Sym= 4a +Ene= -1.4004 +Spin= Beta +Occup= 1.00000 + 1 0.03246183 + 2 -0.13229969 + 3 0.29920519 + 4 -0.00228518 + 5 0.00000000 + 6 0.09175652 + 7 -0.16343283 + 8 0.57478157 + 9 -0.11164513 + 10 -0.00000000 + 11 0.03258458 + 12 0.08794367 + 13 -0.13333250 + 14 0.45376957 + 15 0.10981480 + 16 -0.00000000 + 17 -0.05967431 +Sym= 5a +Ene= -1.2954 +Spin= Alpha +Occup= 1.00000 + 1 0.01040054 + 2 -0.04303130 + 3 0.09523896 + 4 -0.20931892 + 5 -0.00000000 + 6 0.05000594 + 7 0.15941560 + 8 -0.57646743 + 9 0.05767114 + 10 0.00000000 + 11 -0.04284412 + 12 -0.10225419 + 13 -0.17438532 + 14 0.61077971 + 15 0.09893520 + 16 0.00000000 + 17 -0.07452357 +Sym= 5a +Ene= -1.2954 +Spin= Beta +Occup= 1.00000 + 1 0.01040054 + 2 -0.04303130 + 3 0.09523896 + 4 -0.20931892 + 5 -0.00000000 + 6 0.05000594 + 7 0.15941560 + 8 -0.57646743 + 9 0.05767114 + 10 0.00000000 + 11 -0.04284412 + 12 -0.10225419 + 13 -0.17438532 + 14 0.61077971 + 15 0.09893520 + 16 0.00000000 + 17 -0.07452357 +Sym= 6a +Ene= -0.8100 +Spin= Alpha +Occup= 1.00000 + 1 -0.28185661 + 2 0.15721135 + 3 -0.50899105 + 4 -0.13160373 + 5 0.00000000 + 6 0.22493558 + 7 -0.03792663 + 8 0.16373911 + 9 0.17794010 + 10 0.00000000 + 11 0.31303451 + 12 0.25805276 + 13 -0.06925161 + 14 0.29325774 + 15 -0.05319982 + 16 0.00000000 + 17 0.11509554 +Sym= 6a +Ene= -0.8100 +Spin= Beta +Occup= 1.00000 + 1 -0.28185661 + 2 0.15721135 + 3 -0.50899105 + 4 -0.13160373 + 5 0.00000000 + 6 0.22493558 + 7 -0.03792663 + 8 0.16373911 + 9 0.17794010 + 10 0.00000000 + 11 0.31303451 + 12 0.25805276 + 13 -0.06925161 + 14 0.29325774 + 15 -0.05319982 + 16 0.00000000 + 17 0.11509554 +Sym= 7a +Ene= -0.6395 +Spin= Alpha +Occup= 1.00000 + 1 -0.26815508 + 2 -0.01045562 + 3 0.05409832 + 4 0.28525234 + 5 0.00000000 + 6 0.43134138 + 7 0.03648417 + 8 -0.18057456 + 9 -0.40606178 + 10 0.00000000 + 11 -0.19200379 + 12 -0.20674611 + 13 0.00456077 + 14 -0.02173874 + 15 0.22430997 + 16 -0.00000000 + 17 0.28898024 +Sym= 7a +Ene= -0.6395 +Spin= Beta +Occup= 1.00000 + 1 -0.26815508 + 2 -0.01045562 + 3 0.05409832 + 4 0.28525234 + 5 0.00000000 + 6 0.43134138 + 7 0.03648417 + 8 -0.18057456 + 9 -0.40606178 + 10 0.00000000 + 11 -0.19200379 + 12 -0.20674611 + 13 0.00456077 + 14 -0.02173874 + 15 0.22430997 + 16 -0.00000000 + 17 0.28898024 +Sym= 8a +Ene= -0.5996 +Spin= Alpha +Occup= 1.00000 + 1 0.02857946 + 2 -0.07850756 + 3 0.25742114 + 4 -0.23242313 + 5 0.00000000 + 6 0.15752855 + 7 0.06345456 + 8 -0.30854001 + 9 -0.18478147 + 10 -0.00000000 + 11 0.40725873 + 12 0.25964958 + 13 0.10844639 + 14 -0.54879419 + 15 0.42549357 + 16 -0.00000000 + 17 -0.23295188 +Sym= 8a +Ene= -0.5996 +Spin= Beta +Occup= 1.00000 + 1 0.02857946 + 2 -0.07850756 + 3 0.25742114 + 4 -0.23242313 + 5 0.00000000 + 6 0.15752855 + 7 0.06345456 + 8 -0.30854001 + 9 -0.18478147 + 10 -0.00000000 + 11 0.40725873 + 12 0.25964958 + 13 0.10844639 + 14 -0.54879419 + 15 0.42549357 + 16 -0.00000000 + 17 -0.23295188 +Sym= 9a +Ene= -0.5494 +Spin= Alpha +Occup= 1.00000 + 1 -0.00000000 + 2 -0.00000000 + 3 0.00000000 + 4 -0.00000000 + 5 0.51943330 + 6 -0.00000000 + 7 -0.00000000 + 8 0.00000000 + 9 0.00000000 + 10 0.62500847 + 11 0.00000000 + 12 -0.00000000 + 13 0.00000000 + 14 -0.00000000 + 15 0.00000000 + 16 0.38320526 + 17 0.00000000 +Sym= 9a +Ene= -0.5494 +Spin= Beta +Occup= 1.00000 + 1 -0.00000000 + 2 -0.00000000 + 3 0.00000000 + 4 -0.00000000 + 5 0.51943330 + 6 -0.00000000 + 7 -0.00000000 + 8 0.00000000 + 9 0.00000000 + 10 0.62500847 + 11 0.00000000 + 12 -0.00000000 + 13 0.00000000 + 14 -0.00000000 + 15 0.00000000 + 16 0.38320526 + 17 0.00000000 +Sym= 10a +Ene= -0.4745 +Spin= Alpha +Occup= 1.00000 + 1 0.24450004 + 2 -0.00252541 + 3 0.01360612 + 4 0.24962965 + 5 0.00000000 + 6 -0.19318515 + 7 0.07702292 + 8 -0.40629722 + 9 -0.43276728 + 10 0.00000000 + 11 0.39614808 + 12 0.28655430 + 13 -0.04492948 + 14 0.25366850 + 15 -0.34152649 + 16 -0.00000000 + 17 0.33724082 +Sym= 10a +Ene= -0.4745 +Spin= Beta +Occup= 1.00000 + 1 0.24450004 + 2 -0.00252541 + 3 0.01360612 + 4 0.24962965 + 5 0.00000000 + 6 -0.19318515 + 7 0.07702292 + 8 -0.40629722 + 9 -0.43276728 + 10 0.00000000 + 11 0.39614808 + 12 0.28655430 + 13 -0.04492948 + 14 0.25366850 + 15 -0.34152649 + 16 -0.00000000 + 17 0.33724082 +Sym= 11a +Ene= -0.3649 +Spin= Alpha +Occup= 1.00000 + 1 -0.00000000 + 2 -0.00000000 + 3 0.00000000 + 4 -0.00000000 + 5 0.29065001 + 6 0.00000000 + 7 0.00000000 + 8 0.00000000 + 9 -0.00000000 + 10 -0.72391823 + 11 -0.00000000 + 12 0.00000000 + 13 0.00000000 + 14 -0.00000000 + 15 -0.00000000 + 16 0.62209532 + 17 0.00000000 +Sym= 11a +Ene= -0.3649 +Spin= Beta +Occup= 1.00000 + 1 -0.00000000 + 2 -0.00000000 + 3 0.00000000 + 4 -0.00000000 + 5 0.29065001 + 6 0.00000000 + 7 0.00000000 + 8 0.00000000 + 9 -0.00000000 + 10 -0.72391823 + 11 -0.00000000 + 12 0.00000000 + 13 0.00000000 + 14 -0.00000000 + 15 -0.00000000 + 16 0.62209532 + 17 0.00000000 +Sym= 12a +Ene= -0.3609 +Spin= Alpha +Occup= 1.00000 + 1 -0.30258818 + 2 0.00730308 + 3 -0.01064392 + 4 0.02809402 + 5 -0.00000000 + 6 0.08699930 + 7 -0.00318002 + 8 0.02125877 + 9 -0.39980556 + 10 0.00000000 + 11 0.00266560 + 12 -0.05888814 + 13 -0.00332981 + 14 0.01364940 + 15 -0.50868377 + 16 0.00000000 + 17 -0.71817669 +Sym= 12a +Ene= -0.3609 +Spin= Beta +Occup= 1.00000 + 1 -0.30258818 + 2 0.00730308 + 3 -0.01064392 + 4 0.02809402 + 5 -0.00000000 + 6 0.08699930 + 7 -0.00318002 + 8 0.02125877 + 9 -0.39980556 + 10 0.00000000 + 11 0.00266560 + 12 -0.05888814 + 13 -0.00332981 + 14 0.01364940 + 15 -0.50868377 + 16 0.00000000 + 17 -0.71817669 +Sym= 13a +Ene= 0.3074 +Spin= Alpha +Occup= 0.00000 + 1 -0.00000000 + 2 -0.00000000 + 3 0.00000000 + 4 -0.00000000 + 5 -0.85007024 + 6 0.00000000 + 7 -0.00000000 + 8 -0.00000000 + 9 -0.00000000 + 10 0.33532318 + 11 -0.00000000 + 12 0.00000000 + 13 0.00000000 + 14 -0.00000000 + 15 0.00000000 + 16 0.71800216 + 17 0.00000000 +Sym= 13a +Ene= 0.3074 +Spin= Beta +Occup= 0.00000 + 1 -0.00000000 + 2 -0.00000000 + 3 0.00000000 + 4 -0.00000000 + 5 -0.85007024 + 6 0.00000000 + 7 -0.00000000 + 8 -0.00000000 + 9 -0.00000000 + 10 0.33532318 + 11 -0.00000000 + 12 0.00000000 + 13 0.00000000 + 14 -0.00000000 + 15 0.00000000 + 16 0.71800216 + 17 0.00000000 +Sym= 14a +Ene= 0.5678 +Spin= Alpha +Occup= 0.00000 + 1 -0.56406486 + 2 -0.10425163 + 3 0.60508580 + 4 0.30144543 + 5 0.00000000 + 6 -0.17859646 + 7 0.11909806 + 8 -0.78117412 + 9 0.35380244 + 10 -0.00000000 + 11 -0.54924546 + 12 0.96533110 + 13 0.01039167 + 14 -0.04008890 + 15 -0.08160035 + 16 -0.00000000 + 17 -0.02889479 +Sym= 14a +Ene= 0.5678 +Spin= Beta +Occup= 0.00000 + 1 -0.56406486 + 2 -0.10425163 + 3 0.60508580 + 4 0.30144543 + 5 0.00000000 + 6 -0.17859646 + 7 0.11909806 + 8 -0.78117412 + 9 0.35380244 + 10 -0.00000000 + 11 -0.54924546 + 12 0.96533110 + 13 0.01039167 + 14 -0.04008890 + 15 -0.08160035 + 16 -0.00000000 + 17 -0.02889479 +Sym= 15a +Ene= 0.6755 +Spin= Alpha +Occup= 0.00000 + 1 -0.93090210 + 2 -0.18081626 + 3 1.13321983 + 4 -0.02699809 + 5 -0.00000000 + 6 -0.39897718 + 7 -0.01055486 + 8 0.08950728 + 9 0.25873679 + 10 -0.00000000 + 11 0.57785783 + 12 -0.57209835 + 13 0.03976562 + 14 -0.25862437 + 15 -0.22798666 + 16 -0.00000000 + 17 0.29685382 +Sym= 15a +Ene= 0.6755 +Spin= Beta +Occup= 0.00000 + 1 -0.93090210 + 2 -0.18081626 + 3 1.13321983 + 4 -0.02699809 + 5 -0.00000000 + 6 -0.39897718 + 7 -0.01055486 + 8 0.08950728 + 9 0.25873679 + 10 -0.00000000 + 11 0.57785783 + 12 -0.57209835 + 13 0.03976562 + 14 -0.25862437 + 15 -0.22798666 + 16 -0.00000000 + 17 0.29685382 +Sym= 16a +Ene= 0.7308 +Spin= Alpha +Occup= 0.00000 + 1 0.56098958 + 2 -0.06102940 + 3 0.32087225 + 4 0.63598420 + 5 -0.00000000 + 6 0.89834202 + 7 0.06467707 + 8 -0.42857507 + 9 0.67757191 + 10 0.00000000 + 11 0.31668957 + 12 -0.21848433 + 13 0.01851034 + 14 -0.12468682 + 15 -0.31882737 + 16 0.00000000 + 17 -0.20245067 +Sym= 16a +Ene= 0.7308 +Spin= Beta +Occup= 0.00000 + 1 0.56098958 + 2 -0.06102940 + 3 0.32087225 + 4 0.63598420 + 5 -0.00000000 + 6 0.89834202 + 7 0.06467707 + 8 -0.42857507 + 9 0.67757191 + 10 0.00000000 + 11 0.31668957 + 12 -0.21848433 + 13 0.01851034 + 14 -0.12468682 + 15 -0.31882737 + 16 0.00000000 + 17 -0.20245067 +Sym= 17a +Ene= 0.9745 +Spin= Alpha +Occup= 0.00000 + 1 -0.22302361 + 2 0.06838299 + 3 -0.50925196 + 4 1.04325279 + 5 -0.00000000 + 6 -0.66537337 + 7 0.01465591 + 8 -0.10794892 + 9 0.11119081 + 10 -0.00000000 + 11 0.34520064 + 12 -0.13841245 + 13 -0.11243630 + 14 0.86257291 + 15 0.73366375 + 16 0.00000000 + 17 -0.51447239 +Sym= 17a +Ene= 0.9745 +Spin= Beta +Occup= 0.00000 + 1 -0.22302361 + 2 0.06838299 + 3 -0.50925196 + 4 1.04325279 + 5 -0.00000000 + 6 -0.66537337 + 7 0.01465591 + 8 -0.10794892 + 9 0.11119081 + 10 -0.00000000 + 11 0.34520064 + 12 -0.13841245 + 13 -0.11243630 + 14 0.86257291 + 15 0.73366375 + 16 0.00000000 + 17 -0.51447239 diff --git a/12546/Question/STO-3G/mol.status b/12546/Question/STO-3G/mol.status new file mode 100644 index 0000000..b59300e --- /dev/null +++ b/12546/Question/STO-3G/mol.status @@ -0,0 +1 @@ +ccsdt properly started! diff --git a/12546/Question/STO-3G/xmldump b/12546/Question/STO-3G/xmldump new file mode 100644 index 0000000..8bb6bb0 --- /dev/null +++ b/12546/Question/STO-3G/xmldump @@ -0,0 +1,27 @@ + + + + + + "uhf" + -186.21519843 + 184.67278252 + 1.00835216 + -0.00000000 + 70.20979754 + -396.29581184 + 139.87081587 + 1 + 17 + 17 + 12 + 12 + 0.30814480 -0.00000000 0.03617317 + + + -0.00000000 + 0.30814590 -0.00000000 0.03617179 + + + +