Gaussian 16 GINC-COMP-0-15 MICNIC Scaling factors EM64L-G16RevC.01 27-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 2 2 4 5 37 (5D, 7F) 6-311++G(2d,2p) 1 1 C*V[C*(HO)] C*V[C*(HO)] UwB97XD 6-311++G(2d,2p) FOpt # opt freq 6-311++g(2d,2p) geom=connectivity wb97xd 15.9994 0 2 AuxInfo=1/0/N:2/CRV:1.1/rA:2HO1/rB:s1;/rC:;; g16 /share/apps/G16revC.01/legacy/g16/l1.exe "/scratch/25296.1.all.q/Gau-20723.inp" -scrdir="/scratch/25296.1.all.q/" nprocshared=4 mem=16GB chk=OH_doublet.chk # opt freq 6-311++g(2d,2p) geom=connectivity wb97xd 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Scaling factors Berny optimization. R1 1 2 0.9902 estimate|D2E/DX2 21 2 8 8 A1 A2 B1 B2 19 2 8 8 A1 A2 B1 B2 54 39 4.2751301321 2 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.48132 -4.42534898e-13 R1 1.83218 0.00000 0.00000 0.00000 0.00000 1.83218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000001 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.202511e-13 Optimization completed. -- Stationary point found. 1 10011000 10081003 15.9994 AuxInfo=1/0/N:2/CRV:1.1/rA:2HO1/rB:s1;/rC:;; HO(2) C*V 4 C2V 4 C1 1 10011000 10081003 15.9994 AuxInfo=1/0/N:2/CRV:1.1/rA:2HO1/rB:s1;/rC:;; 0.0000000 543.6075416 543.6075416 10011000 10081003 15.9994 AuxInfo=1/0/N:2/CRV:1.1/rA:2HO1/rB:s1;/rC:;; HO(2) C*V 4 C2V 4 C1 1 10011000 10081003 15.9994 AuxInfo=1/0/N:2/CRV:1.1/rA:2HO1/rB:s1;/rC:;; 0.0000000 567.0642686 567.0642686 = 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG) 0.7528 1 2 H O 1 17 -0.01548 0.09861 -69.19184 -59.77983 -24.68937 -21.33093 -23.07991 -19.94040 1 2 -0.039753 3.830629 -0.129246 -1.923230 0.168999 -1.907398 1 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 -0.1292 -0.0398 0.169 -68.96 -21.21 90.17 -24.607 -7.568 32.175 -23.003 -7.075 30.077 1 H 1 1 2 1 8 -0.000000000 -0.000000000 0.018860576 -0.000000000 -0.000000000 -0.018860576 0.018860576 0.010889158 0.7527 7 -75.7362669130 0.7527 1 2 H O 1 17 -0.01530 0.09904 -68.37250 -60.03965 -24.39701 -21.42364 -22.80661 -20.02707 1 2 -0.038727 3.831376 -0.135673 -1.918471 0.174400 -1.912905 1 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT41S 2023-07-27T11:25:18.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 -0.1357 -0.0387 0.1744 -72.389 -20.663 93.052 -25.83 -7.373 33.203 -24.146 -6.892 31.039 1 H 1 (?A)|(SG)|(SG)|(SG)|(?A)|(?A)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?B)|(?B)|(?B)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?C)|(?C)|(PI)|(PI)|(?C)|(SG)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-19.32726|-1.12424|-0.57375|-0.51152|-0.44176|Alpha|virt.|eigenvalues|--|0.04177|0.19261|0.21740|0.22801|0.22948|Alpha|virt.|eigenvalues|--|0.28746|0.56087|0.74035|0.75171|0.95235|Alpha|virt.|eigenvalues|--|1.03980|1.07517|1.34167|1.40247|1.51147|Alpha|virt.|eigenvalues|--|1.51389|1.80034|1.83683|2.27792|2.68778|Alpha|virt.|eigenvalues|--|3.77558|3.78503|4.10947|4.95684|5.01701|Alpha|virt.|eigenvalues|--|5.75621|6.70506|6.70526|6.84732|6.90545|Alpha|virt.|eigenvalues|--|7.35358|49.86584|Beta|occ.|eigenvalues|--|-19.30515|-1.04706|-0.54481|-0.41177|Beta|virt.|eigenvalues|--|-0.09281|0.04466|0.20038|0.23072|0.23196|Beta|virt.|eigenvalues|--|0.24683|0.29045|0.56673|0.75120|0.75442|Beta|virt.|eigenvalues|--|0.96096|1.08753|1.11631|1.35438|1.43124|Beta|virt.|eigenvalues|--|1.56042|1.56410|1.84565|1.84640|2.28865|Beta|virt.|eigenvalues|--|2.69457|3.77957|3.78073|4.11744|5.04061|Beta|virt.|eigenvalues|--|5.07700|5.78345|6.79680|6.82488|6.92923|Beta|virt.|eigenvalues|--|6.94223|7.40140|49.89354|Condensed|to|atoms|(all|electrons):|1|2|1|H|0.522711|0.233834|2|O|0.233834|8.009622|Atomic-Atomic|Spin|Densities.|1|2|1|H|-0.031377|0.010649|2|O|0.010649|1.010079|Mulliken|charges|and|spin|densities:|1|2|1|H|0.243456|-0.020728|2|O|-0.243456|1.020728|Sum|of|Mulliken|charges|=|-0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|2|O|-0.000000|1.000000|Electronic|spatial|extent|(au):|<R**2>=|15.7691|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-1.7460|Tot=|1.7460|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-5.5248|YY=|-6.8840|ZZ=|-4.6146|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|0.1497|YY=|-1.2096|ZZ=|1.0599|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|-2.0569|XYY=|0.0000|XXY=|0.0000|XXZ=|-0.1858|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-0.2783|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-4.0179|YYYY=|-6.2349|ZZZZ=|-5.7378|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-1.7088|XXZZ=|-1.8884|YYZZ=|-2.2894|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|4.275129447468D+00|E-N=-1.880227060401D+02|KE=|7.551621127810D+01 (?A)|(SG)|(SG)|(SG)|(?A)|(?A)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?B)|(?B)|(?B)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?C)|(?C)|(PI)|(PI)|(?C)|(SG)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-19.32582|-1.12979|-0.57705|-0.51246|-0.44272|Alpha|virt.|eigenvalues|--|0.04284|0.19866|0.21736|0.22875|0.22945|Alpha|virt.|eigenvalues|--|0.28668|0.57207|0.74509|0.75657|0.94410|Alpha|virt.|eigenvalues|--|1.03875|1.07413|1.34708|1.41585|1.51040|Alpha|virt.|eigenvalues|--|1.51274|1.81107|1.84743|2.26725|2.70986|Alpha|virt.|eigenvalues|--|3.77448|3.78462|4.15128|4.96033|5.02050|Alpha|virt.|eigenvalues|--|5.79052|6.70487|6.70497|6.85409|6.91219|Alpha|virt.|eigenvalues|--|7.38289|49.87735|Beta|occ.|eigenvalues|--|-19.30377|-1.05316|-0.54774|-0.41278|Beta|virt.|eigenvalues|--|-0.09371|0.04567|0.20607|0.23155|0.23191|Beta|virt.|eigenvalues|--|0.24678|0.28974|0.57841|0.75618|0.75973|Beta|virt.|eigenvalues|--|0.95256|1.08647|1.11536|1.36338|1.44114|Beta|virt.|eigenvalues|--|1.55936|1.56310|1.85619|1.85697|2.27772|Beta|virt.|eigenvalues|--|2.71701|3.77971|3.78082|4.16014|5.04406|Beta|virt.|eigenvalues|--|5.08023|5.81820|6.79648|6.82467|6.93567|Beta|virt.|eigenvalues|--|6.94848|7.43005|49.90490|Condensed|to|atoms|(all|electrons):|1|2|1|H|0.526560|0.235135|2|O|0.235135|8.003170|Atomic-Atomic|Spin|Densities.|1|2|1|H|-0.029778|0.011070|2|O|0.011070|1.007638|Mulliken|charges|and|spin|densities:|1|2|1|H|0.238305|-0.018708|2|O|-0.238305|1.018708|Sum|of|Mulliken|charges|=|-0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|2|O|-0.000000|1.000000|Electronic|spatial|extent|(au):|<R**2>=|15.6358|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-1.7333|Tot=|1.7333|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-5.5042|YY=|-6.8613|ZZ=|-4.6518|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|0.1682|YY=|-1.1889|ZZ=|1.0207|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|-2.0060|XYY=|0.0000|XXY=|0.0000|XXZ=|-0.1998|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-0.2883|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-3.9930|YYYY=|-6.2021|ZZZZ=|-5.6634|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-1.6991|XXZZ=|-1.8519|YYZZ=|-2.2508|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|4.366391608483D+00|E-N=-1.882177463553D+02|KE=|7.555100032049D+01 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(SG)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(?A)|(?A)|(?A)|(?A)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?B)|(?B)|(PI)|(PI)|(?B)|(SG)|Beta|Orbitals:|Occupied|(SG)|(SG)|(SG)|(?A) (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(SG)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(?A)|(?A)|(?A)|(?A)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?B)|(?B)|(PI)|(PI)|(?B)|(SG)|Beta|Orbitals:|Occupied|(SG)|(SG)|(SG)|(?A) 0 -75.7362669 0.752731 0. 0.750005 4.799E-9 2.665E-7 0.1250583,-0.8838926,0.7588343,0.,0.,0. C*V [C*(H1O1)] 0. 0. -0.6819354 -0.000000000 -0.000000000 -0.000000462 -0.000000000 -0.000000000 0.000000462 15.9994 AuxInfo=1/0/N:2/CRV:1.1/rA:2HO1/rB:s1;/rC:;; Gaussian 16 GINC-COMP-0-15 MICNIC Scaling factors EM64L-G16RevC.01 1 C*V[C*(HO)] UwB97XD 6-311++G(2d,2p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/6-311++G(2d,2p) Freq 10011000 10081003 15.9994 AuxInfo=1/0/N:2/CRV:1.1/rA:2HO1/rB:s1;/rC:;; Scaling factors Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 1 2 0.9695 calculate|D2E/DX2|analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.51708 R1 1.83218 0.00000 0.00000 0.00000 0.00000 1.83218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000001 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.041264e-13 Optimization completed. -- Stationary point found. 1 6-311++G(2d,2p) (5D, 7F) 21 2 8 8 A1 A2 B1 B2 19 2 8 8 A1 A2 B1 B2 37 54 39 5 4 4.3663922116 2 2 2 1.00e+00 60 F HO(2) C*V 4 C2V 4 C1 1 10011000 10081003 15.9994 AuxInfo=1/0/N:2/CRV:1.1/rA:2HO1/rB:s1;/rC:;; 0.0000000 567.0642686 567.0642686 1 -75.7362669130 0.7527 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3970458. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.24D-15 1.11D-08 XBig12= 4.19D+00 8.42D-01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.24D-15 1.11D-08 XBig12= 4.62D-01 2.19D-01. 6 vectors produced by pass 2 Test12= 3.24D-15 1.11D-08 XBig12= 1.52D-02 4.38D-02. 6 vectors produced by pass 3 Test12= 3.24D-15 1.11D-08 XBig12= 9.08D-05 4.29D-03. 6 vectors produced by pass 4 Test12= 3.24D-15 1.11D-08 XBig12= 1.28D-06 4.72D-04. 6 vectors produced by pass 5 Test12= 3.24D-15 1.11D-08 XBig12= 1.76D-08 5.54D-05. 6 vectors produced by pass 6 Test12= 3.24D-15 1.11D-08 XBig12= 1.57D-10 4.15D-06. 4 vectors produced by pass 7 Test12= 3.24D-15 1.11D-08 XBig12= 1.98D-12 5.16D-07. 2 vectors produced by pass 8 Test12= 3.24D-15 1.11D-08 XBig12= 1.10D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 48 with 6 vectors. Isotropic polarizability for W= 0.000000 5.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 4.264 0.000 5.531 0.000 0.000 7.531 4.020 -0.000 4.576 -0.000 -0.000 7.329 1 2 H O 1 17 -0.01530 0.09904 -68.37246 -60.03965 -24.39699 -21.42364 -22.80660 -20.02707 1 2 -0.038727 3.831376 -0.135673 -1.918471 0.174400 -1.912905 1 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT32.200S 2023-07-27T11:25:27.000 -0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 -0.1357 -0.0387 0.1744 -72.389 -20.663 93.052 -25.83 -7.373 33.203 -24.146 -6.892 31.039 1 H 1 -59.0429 -0.0007 0.0007 0.0011 21.0742 3796.2905 1 SG 3796.2905 1.0671 9.0609 17.1761 0.00 0.00 1.00 0.00 0.00 -0.06 1 8 298.150 1.00000 1 2 1 8 1.00783 15.99491 17.00274 0.00000 3.18260 3.18260 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 27.21479 22706.9 5462.02 0.008649 0.011009 0.011953 -0.008268 -75.727618 -75.725258 -75.724314 -75.744534 6.908 4.968 42.558 0.000 0.000 1.377 0.889 2.981 34.437 0.592 1.987 6.744 5.427 0.000 0.000 0.635071e+04 3.802822 8.756321 0.603798e+08 7.780892 17.916166 0.105179e-03 -3.978070 -9.159844 0.100000e+01 0.000000 0.000000 0.200000e+01 0.301030 0.693147 0.275570e+07 6.440232 14.829183 0.109554e+02 1.039630 2.393836 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (?A)|(SG)|(SG)|(SG)|(?A)|(?A)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?B)|(?B)|(?B)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?C)|(?C)|(PI)|(PI)|(?C)|(SG)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-19.32582|-1.12979|-0.57705|-0.51246|-0.44272|Alpha|virt.|eigenvalues|--|0.04284|0.19866|0.21736|0.22875|0.22945|Alpha|virt.|eigenvalues|--|0.28668|0.57207|0.74509|0.75657|0.94410|Alpha|virt.|eigenvalues|--|1.03875|1.07413|1.34708|1.41585|1.51040|Alpha|virt.|eigenvalues|--|1.51274|1.81107|1.84743|2.26725|2.70986|Alpha|virt.|eigenvalues|--|3.77448|3.78462|4.15128|4.96033|5.02050|Alpha|virt.|eigenvalues|--|5.79052|6.70487|6.70497|6.85409|6.91219|Alpha|virt.|eigenvalues|--|7.38289|49.87735|Beta|occ.|eigenvalues|--|-19.30377|-1.05316|-0.54774|-0.41278|Beta|virt.|eigenvalues|--|-0.09371|0.04567|0.20607|0.23155|0.23191|Beta|virt.|eigenvalues|--|0.24678|0.28974|0.57841|0.75618|0.75973|Beta|virt.|eigenvalues|--|0.95256|1.08647|1.11536|1.36338|1.44114|Beta|virt.|eigenvalues|--|1.55936|1.56310|1.85619|1.85697|2.27772|Beta|virt.|eigenvalues|--|2.71701|3.77971|3.78082|4.16014|5.04406|Beta|virt.|eigenvalues|--|5.08023|5.81820|6.79648|6.82467|6.93567|Beta|virt.|eigenvalues|--|6.94848|7.43005|49.90490|Condensed|to|atoms|(all|electrons):|1|2|1|H|0.526560|0.235135|2|O|0.235135|8.003170|Atomic-Atomic|Spin|Densities.|1|2|1|H|-0.029777|0.011070|2|O|0.011070|1.007638|Mulliken|charges|and|spin|densities:|1|2|1|H|0.238305|-0.018708|2|O|-0.238305|1.018708|Sum|of|Mulliken|charges|=|-0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|2|O|-0.000000|1.000000|APT|charges:|1|1|H|0.291204|2|O|-0.291204|Sum|of|APT|charges|=|-0.00000|APT|charges|with|hydrogens|summed|into|heavy|atoms:|1|2|O|-0.000000|Electronic|spatial|extent|(au):|<R**2>=|15.6358|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-1.7333|Tot=|1.7333|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-5.5042|YY=|-6.8613|ZZ=|-4.6518|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|0.1682|YY=|-1.1889|ZZ=|1.0207|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|-2.0060|XYY=|0.0000|XXY=|0.0000|XXZ=|-0.1998|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-0.2883|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-3.9930|YYYY=|-6.2021|ZZZZ=|-5.6634|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-1.6991|XXZZ=|-1.8519|YYZZ=|-2.2508|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|4.366391608483D+00|E-N=-1.882177464284D+02|KE=|7.555100035705D+01 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(SG)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(?A)|(?A)|(?A)|(?A)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?B)|(?B)|(PI)|(PI)|(?B)|(SG)|Beta|Orbitals:|Occupied|(SG)|(SG)|(SG)|(?A) 0 -75.7362669 0.752731 0. 0.750005 5.212E-10 2.653E-7 0.0086486 0.011009 -75.7252579 -75.7243137 -75.7445345 0.1250583,-0.8838926,0.7588342,0.,0.,0. C*V [C*(H1O1)] 0. 0. -0.6819354 0.3721562 0. 0. 0. 0.3722104 0. 0. 0. 0.129244 -0.3721562 0. 0. 0. -0.3722104 0. 0. 0. -0.129244 4.2638842|0.|5.5312326|0.|0.|7.5311162 -0.000000000 -0.000000000 -0.000000459 -0.000000000 -0.000000000 0.000000459 15.9994 AuxInfo=1/0/N:2/CRV:1.1/rA:2HO1/rB:s1;/rC:;;