Gaussian 16 27-Oct-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 55 55 192 193 1597 (5D, 7F) def2TZVPP UM062X def2TZVPP SP # sp m062x/def2tzvpp empiricaldispersion=gd3 scf=(tight,maxconventionalcycles=150,xqc) guess=mix 761.7434000000006 -1 2 AuxInfo=1/0/N:23,20,21,22,24,52,16,6,8;47,38,39,46,41,54,11,33,12;4;5;7;9;13;14;17;18;34;35;36;37;40;1;2;3;10;15;19/E:2*(2,3,4)(7,8,9);;;;;;;;;;;;;;;;;;;/CRV:2*7.1,8.1,9.1;;;;;;;;;;;;;;;;;;;/rA:55VVVO0O1O3OO3OVO3O3OO1VO3OO1VCCCCCHHHHHHHHO3OO1OO1CCO1CHHHHCCHHHHOHOH/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;s52;s47;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/my119noko/4322625/Gau-1178708.inp" -scrdir="/work/users/my119noko/4322625/" Mem=208GB CPU=64-127,192-255 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/V6-OH_m06_VDE.chk # sp m062x/def2tzvpp empiricaldispersion=gd3 scf=(tight,maxconventiona 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=-55,124=31/1,2,3 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 C10H18O21V6(1-,2) Framework group C1[X(C10H18O21V6)] Deg. of freedom 159 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1866 A 1597 A 2667 1866 10142.6257368890 55 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 0 0 761.7434000000006 AuxInfo=1/0/N:23,20,21,22,24,52,16,6,8;47,38,39,46,41,54,11,33,12;4;5;7;9;13;14;17;18;34;35;36;37;40;1;2;3;10;15;19/E:2*(2,3,4)(7,8,9);;;;;;;;;;;;;;;;;;;/CRV:2*7.1,8.1,9.1;;;;;;;;;;;;;;;;;;;/rA:55VVVO0O1O3OO3OVO3O3OO1VO3OO1VCCCCCHHHHHHHHO3OO1OO1CCO1CHHHHCCHHHHOHOH/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;s52;s47;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1572076 0.0765834 0.0763050 67 -7636.26668690 0.7666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 V V V O O O O O O V O O O O V O O O V C C C C C H H H H H H H H O O O O O C C O C H H H H C C H H H H O H O H 51 51 51 17 17 17 17 17 17 51 17 17 17 17 51 17 17 17 51 13 13 13 13 13 1 1 1 1 1 1 1 1 17 17 17 17 17 13 13 17 13 1 1 1 1 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0.2136 0.9692 -0.1227 -0.093 0.1452 0.985 0.9725 -0.1989 0.1212 -6.0E-4 -4.0E-4 0.001 -0.316 -0.209 0.524 -0.113 -0.074 0.187 -0.105 -0.07 0.175 49 H 1 -0.0061 0.9205 0.3907 -0.0813 -0.3899 0.9173 0.9967 -0.0262 0.0773 -3.0E-4 -2.0E-4 5.0E-4 -0.144 -0.12 0.264 -0.051 -0.043 0.094 -0.048 -0.04 0.088 50 H 1 0.1724 0.8708 0.4604 0.0039 -0.468 0.8837 0.985 -0.1506 -0.0841 -3.0E-4 -2.0E-4 5.0E-4 -0.139 -0.115 0.255 -0.05 -0.041 0.091 -0.046 -0.038 0.085 51 H 1 0.334 0.9268 0.1716 0.2678 -0.2679 0.9255 0.9037 -0.2631 -0.3377 -0.0048 0.0018 0.003 0.346 -0.13 -0.216 0.124 -0.046 -0.077 0.116 -0.043 -0.072 52 O 17 0.1873 0.9276 0.3231 -0.0223 -0.3249 0.9455 0.982 -0.1843 -0.0402 -0.0015 -0.0011 0.0026 -0.779 -0.607 1.386 -0.278 -0.217 0.495 -0.26 -0.203 0.462 53 H 1 -0.0321 0.7415 0.6701 0.147 -0.6597 0.737 0.9886 0.1222 -0.0879 -3.0E-4 -2.0E-4 5.0E-4 0.018 0.015 -0.033 0.006 0.005 -0.012 0.006 0.005 -0.011 54 O 17 6.2745 0.8027 -0.5127 6.3464 -226.9135 -324.2501 -320.1749 -1.1598 6.3662 -1.2364 63.5327 -33.8039 -29.7287 -1.1598 6.3662 -1.2364 133.1610 -11.0252 -5.2847 9.0757 38.7257 -1.2685 15.1523 -3.7058 3.4435 -10.3141 -8949.0475 -4052.6505 -4013.2906 -15.4562 151.9497 -2.7900 -2.8958 -148.5531 -3.3154 -2893.2606 -2788.7323 -1333.9859 -11.4773 122.6526 -1.6952 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PAUL14 MY119NOKO 2023-10-27T00:00:00.000 0 Title -1 2 Version=ES64L-G16RevC.02 State=2-A HF=-7636.2666869 S2=0.766582 S2-1=0. S2A=0.750191 RMSD=2.648e-10 Dipole=2.4685943,0.315794,-0.2017019 Quadrupole=47.2349799,-25.1323971,-22.1025828,-0.8622848,4.7330805,-0.9192384 PG=C01 [X(C10H18O21V6)] 0 1.08732 0.060797 1.962559 0 -1.172087 1.721467 0.910195 0 -1.181359 -1.612008 0.946714 0 -0.000461 0.044775 0.000956 0 2.101389 0.051041 3.176918 0 2.131492 1.357912 0.831422 0 -0.065312 -1.297553 2.285103 0 2.137736 -1.276477 0.824501 0 -0.074597 1.350803 2.304133 0 1.175394 1.696071 -0.952833 0 -2.206715 0.039301 1.453149 0 -2.131391 1.362588 -0.82433 0 0.005059 2.690177 0.017847 0 -2.241231 2.741292 1.47696 0 -1.08871 0.012483 -1.96171 0 2.206689 0.047169 -1.452944 0 0.064341 1.381443 -2.286032 0 2.242907 2.729434 -1.497481 0 1.179716 -1.637633 -0.903234 0 3.599758 0.045544 -1.336971 0 3.521192 1.287454 0.832233 0 3.534443 -1.213102 0.828018 0 5.563808 0.106256 0.206913 0 4.055304 0.039423 0.122567 0 3.87245 1.284309 1.873738 0 3.915426 2.181068 0.328407 0 3.994739 0.944286 -1.830528 0 3.993643 -0.840753 -1.843954 0 3.930607 -2.102976 0.328959 0 3.87988 -1.204723 1.870907 0 5.901018 1.039456 -0.268177 0 5.854966 0.143433 1.267135 0 -2.138119 -1.271694 -0.831759 0 -0.005323 -2.603439 -0.017634 0 -2.240599 -2.646759 1.496162 0 0.076146 -1.266326 -2.301662 0 2.238638 -2.659991 -1.476063 0 -3.599757 0.038409 1.337475 0 -3.534778 -1.20784 -0.83479 0 -2.100917 0.028739 -3.17752 0 -4.055376 0.040698 -0.12207 0 -3.997032 -0.84858 1.840844 0 -3.991291 0.936551 1.834587 0 -3.883609 -1.195852 -1.876654 0 -3.928022 -2.100231 -0.338174 0 -3.521143 1.29264 -0.824697 0 -5.56388 0.108234 -0.205953 0 -3.91783 2.183821 -0.318249 0 -3.869656 1.293186 -1.866997 0 -5.854954 0.155407 -1.26582 0 -5.901194 1.036862 0.277903 0 6.166108 -1.01373 -0.428788 0 7.114019 -0.922567 -0.343049 0 -6.16617 -1.017847 0.418895 0 -7.114236 -0.922909 0.339187