Gaussian 16 27-Oct-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 53 53 184 185 1535 (5D, 7F) def2TZVPP UPBE1PBE def2TZVPP SP # sp pbe1pbe/def2tzvpp empiricaldispersion=gd3bj scf=(tight,maxconventionalcycles=150,xqc) guess=mix 729.7446000000006 -1 2 AuxInfo=1/0/N:23,20,21,22,24,16,6,8;47,38,39,46,41,11,33,12;4;5;7;9;13;14;17;18;34;35;36;37;40;1;2;3;10;15;19/E:2*(2,3,4)(6,7,8);;;;;;;;;;;;;;;;;;;/CRV:2*6.1,7.1,8.1;;;;;;;;;;;;;;;;;;;/rA:53VVVO0O1O3OO3OVO3O3OO1VO3OO1VCCCCCHHHHHHHHO3OO1OO1CCO1CHHHHCCHHHHHH/rB:;;;s1;s1;s1s3;s1;s1s2;s6;s2s3;s2;s2s10;s2;s12;s10;s10s15;s10;s8s16;s16;s6;s8;;s20s21s22s23;s21;s21;s20;s20;s22;s22;s23;s23;s3s15;s3s19;s3;s15s19;s19;s11;s33;s15;s38s39;s38;s38;s39;s39;s12s41;s41;s46;s46;s47;s47;s23;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/my119noko/4322618/Gau-1010360.inp" -scrdir="/work/users/my119noko/4322618/" Mem=208GB CPU=0-30,39,44-58,71-87,128-158,167,172-186,199-215 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/V6-CH3_pbe0_VDE.chk # sp pbe1pbe/def2tzvpp empiricaldispersion=gd3bj scf=(tight,maxconvent 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-13,124=41/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,32=2,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Stoichiometry C10H18O19V6(1-,2) Framework group C1[X(C10H18O19V6)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1794 A 1535 A 2565 1794 9596.1579792881 53 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 729.7446000000006 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PAUL06 MY119NOKO 2023-10-27T00:00:00.000 0 Title -1 2 Version=ES64L-G16RevC.02 State=2-A HF=-7483.8739924 S2=0.840152 S2-1=0. 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