Gaussian 09 GINC-KIMIK2071 CBGUSER 000278310 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:11,13,7,9,14,15,10,12,5,6,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:23OO1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s1s2s5;s6;s3s5;s7;s4s6;s9;s3s11;s4s13;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5790.inp" -scrdir="/scratch/" chk=000278310.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 4 5 5 5 6 6 7 7 9 9 10 11 11 12 13 13 14 15 6 8 8 10 14 12 15 7 8 10 9 12 11 16 13 17 18 14 19 20 15 21 22 23 1.3935 1.3966 1.2039 1.3547 1.3605 1.3497 1.3616 1.4062 1.4749 1.4123 1.3953 1.4176 1.3947 1.0948 1.399 1.0942 1.1011 1.4057 1.0888 1.0952 1.4033 1.0891 1.0984 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 10 12 7 7 8 1 1 9 5 5 11 1 1 2 6 6 13 3 3 5 7 7 14 4 4 6 9 9 15 3 3 11 4 4 13 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 14 15 8 10 10 9 12 12 11 16 16 2 5 5 13 17 17 5 18 18 14 19 19 6 20 20 15 21 21 11 22 22 13 23 23 123.3952 118.4163 118.4118 118.6422 118.9267 122.4311 126.6839 112.49 120.8186 119.0065 119.8879 121.1056 122.7788 108.3536 128.8676 117.3994 121.5888 121.0114 122.1268 116.88 120.9932 118.7714 120.7499 120.4786 121.1036 117.8273 121.069 119.3948 120.1085 120.4967 122.7522 115.8438 121.404 122.8717 115.6919 121.4364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 8 8 6 6 14 14 10 10 15 15 12 12 8 8 10 10 7 7 10 10 7 7 8 8 1 1 12 12 1 1 9 9 5 5 16 16 6 6 17 17 7 7 19 19 9 9 21 21 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 6 6 8 8 10 10 14 14 12 12 15 15 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 9 12 2 5 5 18 11 22 6 20 13 23 11 16 11 16 1 2 1 2 3 18 3 18 13 17 13 17 4 20 4 20 14 19 14 19 15 21 15 21 3 22 3 22 4 23 4 23 -7.9278 173.0674 0.3416 -179.6491 -0.0056 -179.9906 0.0203 -179.9837 0.0915 -179.9939 -0.0485 179.931 179.9904 -0.0075 0.0166 -179.9813 178.7627 -1.2273 -1.2645 178.7456 -0.0128 179.9717 -179.9855 -0.0011 -178.9068 1.3541 0.0225 -179.7166 178.9899 -0.922 -0.0808 -179.9927 -0.0029 179.9945 179.9949 -0.0076 0.0198 -179.9631 179.7606 -0.2224 -0.0162 179.988 179.9864 -0.0094 -0.0079 -179.9862 179.9751 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5077 LenP2D= 17369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.31D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01050 0.01331 0.01697 0.01727 0.01959 0.01979 0.01993 0.02035 0.02039 0.02061 0.02070 0.02079 0.02083 0.02095 0.02105 0.02113 0.02135 0.02202 0.02231 0.06120 0.15169 0.15980 0.16000 0.16000 0.16000 0.16005 0.16008 0.16014 0.20654 0.22006 0.22156 0.23191 0.23232 0.23541 0.24177 0.24977 0.25245 0.28038 0.33630 0.33709 0.33859 0.34134 0.34205 0.34250 0.34926 0.34962 0.35516 0.36783 0.40014 0.40516 0.41890 0.43178 0.44088 0.44316 0.45236 0.45763 0.46838 0.51080 0.51445 0.53061 0.53963 0.55835 0.87284 RFO step: Lambda=-2.01514250D-06. 1 2 3 0.00280006 0.00000559 0.00000000 0.00000331 0.00000224 0.00000224 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.68763 2.66689 2.36640 2.57691 2.58535 2.56940 2.58664 2.68221 2.81168 2.68562 2.67395 2.67785 2.66103 2.06866 2.67218 2.05952 2.06636 2.67498 2.06706 2.07009 2.66729 2.06826 2.07096 2.06956 2.17884 2.04834 2.04949 2.06277 2.06870 2.15171 2.21040 1.98170 2.09103 2.07362 2.07960 2.12996 2.17150 1.92960 2.18209 2.04305 2.11679 2.12334 2.14967 2.03229 2.10123 2.07019 2.11436 2.09864 2.14532 2.04764 2.09022 2.09167 2.09378 2.09773 2.15584 2.01820 2.10914 2.14581 2.02194 2.11544 -0.07559 3.07753 -0.00143 3.14055 -0.00018 -3.14118 0.00059 -3.14124 -0.00021 3.14078 0.00017 -3.14120 3.13963 -0.00154 0.00093 -3.14024 3.13543 -0.00577 -0.00920 3.13278 -0.00058 3.14040 -3.13912 0.00186 -3.13003 0.01542 -0.00062 -3.13835 3.13139 -0.00959 0.00046 -3.14053 -0.00055 3.14148 3.14060 -0.00055 0.00057 -3.14110 3.13829 -0.00339 -0.00022 -3.14156 3.14094 -0.00041 -0.00037 3.14099 3.14131 -0.00052 0.00003 -0.00046 -0.00054 0.00003 -0.00010 0.00011 -0.00006 0.00005 0.00048 0.00023 -0.00009 0.00036 0.00014 0.00004 0.00025 0.00005 -0.00007 0.00020 0.00006 -0.00008 0.00020 0.00004 -0.00003 0.00000 0.00016 0.00011 0.00010 0.00004 -0.00011 0.00007 -0.00008 0.00009 -0.00001 0.00007 0.00000 -0.00007 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00007 0.00002 0.00005 -0.00003 0.00005 -0.00002 -0.00006 0.00001 0.00005 -0.00002 0.00003 0.00000 0.00009 0.00007 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00005 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00006 -0.00015 0.00005 -0.00005 0.00006 -0.00004 0.00006 0.00054 0.00018 -0.00008 0.00020 0.00010 0.00000 0.00012 0.00006 -0.00012 0.00004 0.00003 -0.00005 0.00010 0.00001 0.00000 0.00001 -0.00003 0.00013 0.00008 -0.00001 -0.00027 0.00028 -0.00016 0.00020 -0.00004 0.00018 -0.00007 -0.00011 -0.00057 0.00055 0.00006 0.00004 -0.00005 0.00001 0.00009 -0.00011 0.00003 0.00002 0.00003 -0.00005 -0.00003 -0.00002 0.00004 0.00002 0.00005 -0.00006 -0.00014 0.00005 0.00009 -0.00006 0.00002 0.00004 -0.00036 -0.00034 -0.00049 -0.00105 0.00005 -0.00006 -0.00005 -0.00005 0.00014 -0.00013 -0.00011 -0.00024 0.00012 0.00007 -0.00002 -0.00006 0.00017 -0.00041 0.00031 -0.00026 -0.00002 0.00009 -0.00016 -0.00005 0.00005 -0.00008 0.00003 -0.00010 -0.00012 0.00015 -0.00010 0.00017 0.00001 0.00001 0.00006 0.00005 0.00000 0.00005 0.00012 0.00017 0.00002 0.00002 0.00003 0.00003 0.00004 0.00018 0.00000 0.00014 0.00018 -0.00136 -0.00037 -0.00002 -0.00016 0.00017 -0.00011 0.00003 0.00069 0.00029 -0.00015 0.00057 0.00012 0.00011 0.00036 0.00008 -0.00005 0.00038 0.00013 -0.00019 0.00033 0.00010 -0.00008 -0.00001 0.00082 0.00025 0.00030 0.00024 -0.00011 -0.00013 -0.00006 -0.00002 0.00009 0.00014 0.00009 -0.00023 0.00086 -0.00060 -0.00026 0.00011 -0.00009 -0.00002 -0.00007 -0.00017 0.00024 -0.00007 0.00000 0.00007 -0.00033 0.00003 0.00030 -0.00014 0.00028 -0.00014 -0.00014 -0.00002 0.00016 -0.00003 0.00012 -0.00009 0.00561 0.00510 -0.00047 -0.00070 -0.00021 0.00031 -0.00011 0.00003 0.00012 0.00003 -0.00017 -0.00046 -0.00010 -0.00002 -0.00056 -0.00048 0.00011 -0.00013 0.00059 0.00035 0.00054 0.00000 0.00006 -0.00048 0.00022 0.00043 0.00076 0.00096 0.00003 0.00012 -0.00044 -0.00035 0.00027 0.00017 0.00019 0.00009 -0.00080 -0.00011 -0.00100 -0.00032 0.00007 -0.00007 0.00017 0.00002 0.00053 0.00084 -0.00016 0.00015 0.00018 -0.00143 -0.00051 0.00003 -0.00021 0.00023 -0.00015 0.00008 0.00122 0.00047 -0.00023 0.00078 0.00023 0.00011 0.00048 0.00013 -0.00017 0.00043 0.00015 -0.00024 0.00043 0.00011 -0.00008 0.00000 0.00079 0.00038 0.00038 0.00023 -0.00038 0.00015 -0.00022 0.00017 0.00005 0.00032 0.00002 -0.00033 0.00028 -0.00007 -0.00022 0.00015 -0.00014 -0.00001 0.00002 -0.00029 0.00027 -0.00005 0.00003 0.00002 -0.00036 0.00002 0.00034 -0.00013 0.00033 -0.00020 -0.00028 0.00003 0.00025 -0.00009 0.00014 -0.00005 0.00525 0.00477 -0.00095 -0.00175 -0.00016 0.00025 -0.00016 -0.00002 0.00026 -0.00009 -0.00028 -0.00071 0.00002 0.00005 -0.00057 -0.00054 0.00028 -0.00053 0.00090 0.00009 0.00053 0.00010 -0.00010 -0.00053 0.00027 0.00035 0.00078 0.00086 -0.00009 0.00028 -0.00054 -0.00017 0.00029 0.00018 0.00025 0.00014 -0.00080 -0.00007 -0.00088 -0.00015 0.00009 -0.00005 0.00020 0.00006 0.00057 0.00102 -0.00016 0.00029 2.68781 2.66547 2.36588 2.57695 2.58514 2.56963 2.58649 2.68229 2.81290 2.68609 2.67372 2.67863 2.66126 2.06877 2.67266 2.05965 2.06619 2.67540 2.06721 2.06985 2.66772 2.06837 2.07088 2.06956 2.17963 2.04872 2.04987 2.06300 2.06832 2.15186 2.21018 1.98187 2.09108 2.07394 2.07962 2.12963 2.17178 1.92953 2.18187 2.04320 2.11664 2.12333 2.14969 2.03200 2.10149 2.07014 2.11439 2.09866 2.14497 2.04766 2.09056 2.09154 2.09411 2.09753 2.15556 2.01823 2.10939 2.14571 2.02208 2.11539 -0.07033 3.08230 -0.00239 3.13879 -0.00034 -3.14093 0.00043 -3.14127 0.00005 3.14069 -0.00011 3.14128 3.13964 -0.00149 0.00035 -3.14078 3.13571 -0.00630 -0.00831 3.13287 -0.00005 3.14050 -3.13922 0.00134 -3.12976 0.01577 0.00017 -3.13748 3.13130 -0.00931 -0.00008 -3.14070 -0.00027 -3.14153 3.14086 -0.00041 -0.00022 -3.14117 3.13741 -0.00354 -0.00013 3.14157 3.14113 -0.00035 0.00021 -3.14117 3.14115 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000538 0.000109 0.009228 0.002801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.912762e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 4 5 5 5 6 6 7 7 9 9 10 11 11 12 13 13 14 15 6 8 8 10 14 12 15 7 8 10 9 12 11 16 13 17 18 14 19 20 15 21 22 23 1.4222 1.4113 1.2522 1.3636 1.3681 1.3597 1.3688 1.4194 1.4879 1.4212 1.415 1.4171 1.4082 1.0947 1.4141 1.0898 1.0935 1.4155 1.0938 1.0954 1.4115 1.0945 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 10 12 7 7 8 1 1 9 5 5 11 1 1 2 6 6 13 3 3 5 7 7 14 4 4 6 9 9 15 3 3 11 4 4 13 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 14 15 8 10 10 9 12 12 11 16 16 2 5 5 13 17 17 5 18 18 14 19 19 6 20 20 15 21 21 11 22 22 13 23 23 124.8382 117.3615 117.4273 118.1878 118.5279 123.2841 126.6468 113.543 119.8069 118.8098 119.1525 122.0377 124.4178 110.5579 125.0243 117.0584 121.283 121.6582 123.1671 116.4415 120.3914 118.6131 121.1438 120.243 122.9179 117.3212 119.7608 119.8437 119.965 120.1913 123.5206 115.6343 120.8451 122.9457 115.8485 121.2058 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 8 8 6 6 14 14 10 10 15 15 12 12 8 8 10 10 7 7 10 10 7 7 8 8 1 1 12 12 1 1 9 9 5 5 16 16 6 6 17 17 7 7 19 19 9 9 21 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 6 6 8 8 10 10 14 14 12 12 15 15 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 9 12 2 5 5 18 11 22 6 20 13 23 11 16 11 16 1 2 1 2 3 18 3 18 13 17 13 17 4 20 4 20 14 19 14 19 15 21 15 21 3 22 3 22 4 23 4 -4.3308 176.3295 -0.0821 179.9401 -0.0102 -179.9764 0.0337 -179.98 -0.0122 179.9535 0.0096 180.0225 179.8873 -0.0885 0.053 -179.9228 179.6469 -0.3308 -0.5273 179.4951 -0.033 179.9319 -179.8583 0.1067 -179.3377 0.8836 -0.0354 -179.8141 179.4155 -0.5494 0.0261 -179.9389 -0.0317 -180.0066 179.9434 -0.0315 0.0329 -179.9719 179.8108 -0.1941 -0.0127 180.0016 179.9624 -0.0233 -0.0209 -180.0345 179.9839 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:11,13,7,9,14,15,10,12,5,6,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:23OO1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s1s2s5;s6;s3s5;s7;s4s6;s9;s3s11;s4s13;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284836 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5.417779 3.432848 2.194696 6.398515 6.817189 3.438487 7.749746 0.000000 2.837620 2.233098 6.623603 3.950458 4.323880 2.188955 5.075146 2.842640 1.089849 5.304411 6.465108 3.446842 2.192038 7.087460 3.443653 4.778601 0.000000 2.430749 4.056695 2.093590 5.331704 2.188090 3.690249 3.439692 2.807030 4.952379 1.093468 3.869906 3.989743 6.101999 3.310787 6.222937 4.346086 5.224816 0.000000 5.812223 4.983113 3.429097 9.471379 3.437456 7.142120 2.184635 4.676341 7.699281 3.869735 1.093839 8.160560 9.113024 2.181734 9.873564 2.554596 7.206021 4.962514 0.000000 2.553433 4.813010 5.521277 2.101412 4.651359 2.179249 6.059565 3.961655 3.441632 4.359964 6.961324 1.095444 3.858199 6.687575 3.317063 6.566041 4.354321 3.429395 8.029475 0.000000 4.693917 4.759918 8.792598 3.422224 6.675109 3.414587 7.566639 5.198653 2.177945 7.431723 8.937011 3.856643 1.094476 9.435593 2.178040 7.310413 2.532809 7.082713 9.720033 4.951894 0.000000 5.996265 6.157832 2.090456 9.422442 3.865337 7.418075 3.430978 5.353211 8.361910 3.306341 2.189863 8.063133 9.713152 1.095902 10.147132 4.364636 8.183084 4.177213 2.528363 7.600294 10.525731 0.000000 5.263077 6.324476 9.261331 2.092874 7.607533 3.854996 8.786107 6.291573 3.446125 7.936110 10.030366 3.304591 2.189385 10.194113 1.095163 8.815294 4.365445 7.262764 10.965044 4.186709 2.529302 11.228795 0.000000 1.9692033 0.2764373 0.2424831 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5045 LenP2D= 17209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.37D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -682.834179878671 -682.775137210444 0.059042668228 -682.954906226226 -0.179769015782 -682.964173244179 -0.009267017954 -683.019606981804 -0.055433737624 -683.023455150318 -0.003848168515 -683.023878396933 -0.000423246615 -683.023946340625 -0.000067943692 -683.023954810474 -0.000008469849 -683.023942503118 0.000012307356 -683.023942454312 0.000000048807 -683.023942641492 -0.000000187180 -683.023942668157 -0.000000026665 -683.023942685584 -0.000000017427 -683.023942686831 -0.000000001247 -683.023942686866 -0.000000000035 -683.023942686881 -0.000000000015 -683.023942687 17 6.804409875458e+02 -3.343495861727e+03 1.104680768703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.14354843e-01 -9.27213180e-01 8.04017596e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004368483 0.007784431 -0.006305078 0.010607892 -0.056237907 0.044063280 -0.003163002 0.009133733 -0.006960140 0.005990609 0.007445063 -0.007168372 0.001847337 -0.002441793 0.001902754 -0.000153378 0.012017512 -0.011786650 0.002451925 -0.008003187 0.006291935 -0.017042869 0.045406307 -0.036178630 -0.002674821 -0.012472383 0.012913839 0.002940483 0.005318274 -0.003787261 -0.009818042 -0.003011327 0.001543940 0.002819740 -0.003633389 0.003979206 0.008684606 -0.000532755 0.001124272 -0.004555010 0.003369895 -0.002830552 0.007664994 0.001412662 -0.000964848 0.001377159 0.000118128 0.000011027 0.002200740 0.002764735 -0.002653757 -0.004370770 -0.003364615 0.002229840 -0.003225228 -0.001547924 0.000923355 -0.000859750 -0.000706930 0.000717302 0.002410415 -0.001795483 0.001996073 0.001504427 -0.000714335 0.000612727 -0.000268974 -0.000308712 0.000325739 0.056237907 0.012324683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.030842518889 -683.031234597841 -0.000392078952 -683.031221058548 0.000013539292 -683.031238975838 -0.000017917290 -683.031258241368 -0.000019265529 -683.031255508139 0.000002733229 -683.031258670950 -0.000003162811 -683.031258729762 -0.000000058812 -683.031258752260 -0.000000022498 -683.031258756374 -0.000000004114 -683.031258756462 -0.000000000088 -683.031258756510 -0.000000000048 -683.031258756490 0.000000000021 -683.031258756 13 6.798636670741e+02 -3.319941458329e+03 1.093273250270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843106 -18.788782 -14.021439 -14.014342 -10.062328 -9.997120 -9.962060 -9.962036 -9.955658 -9.951631 -9.949341 -9.947319 -9.940787 -9.937199 -9.932532 -1.040814 -0.969018 -0.888085 -0.879380 -0.770064 -0.750514 -0.729386 -0.710319 -0.641650 -0.604436 -0.593028 -0.583619 -0.542157 -0.506302 -0.476639 -0.475253 -0.464346 -0.447884 -0.435938 -0.425419 -0.416414 -0.410453 -0.382853 -0.378680 -0.375212 -0.366225 -0.363886 -0.352020 -0.331602 -0.324888 -0.281882 -0.271607 -0.265987 -0.260841 -0.238481 -0.220782 -0.213792 -0.118145 -0.080996 -0.074166 -0.059359 -0.024051 0.039284 0.069405 0.077865 0.087444 0.105887 0.114122 0.120221 0.122359 0.127799 0.137479 0.149551 0.157938 0.163998 0.178858 0.188312 0.207039 0.211510 0.222502 0.229441 0.241389 0.245827 0.253909 0.257805 0.274426 0.275775 0.292076 0.306175 0.315723 0.317352 0.320284 0.321251 0.330739 0.334322 0.339792 0.351005 0.357442 0.366130 0.375915 0.377103 0.385293 0.387523 0.398567 0.407775 0.414942 0.425557 0.426233 0.433872 0.451560 0.464973 0.477333 0.528597 0.540157 0.548121 0.574573 0.583268 0.602004 0.607111 0.608982 0.613417 0.616499 0.624652 0.647407 0.650644 0.677427 0.706644 0.756384 0.799024 0.801596 0.823307 0.846244 0.856888 0.888606 0.899518 0.905512 0.912729 0.924877 0.952466 0.970709 1.008713 1.019849 1.073454 1.101816 1.122096 1.180797 1.183640 1.247217 1.286801 1.288184 1.316562 1.369475 1.450013 1.460096 1.660725 1.728619 22.264621 22.297452 22.438956 22.481414 22.534991 22.562291 22.576870 22.612996 22.629902 22.691136 22.700469 31.490092 31.498399 41.492119 41.527602 29.114807 29.116611 22.046476 22.046731 15.956608 15.956779 15.954070 15.955997 15.953129 15.954159 15.954665 15.955822 15.955000 15.954756 15.955015 2.510634 2.793983 1.829343 1.852632 1.770722 1.773845 1.681690 1.756080 1.823704 1.618962 1.578990 1.687491 1.706975 1.361375 1.280927 1.413383 1.560696 1.590790 1.505920 2.122835 1.322544 1.382229 1.136670 1.349266 1.388918 1.275465 1.733067 1.475652 2.073090 1.870774 1.400703 1.326152 1.290892 2.451696 1.563308 1.913329 1.926478 1.808917 1.605948 1.625450 1.584977 2.026359 2.546601 1.888287 1.998637 1.429400 1.617079 1.345424 1.483991 1.372990 1.362070 1.246833 1.808165 1.920317 1.470388 1.455972 1.509442 2.074484 1.219568 1.240721 1.326650 1.392573 1.321129 1.285045 1.119100 1.165081 1.283231 1.690778 1.346858 1.982390 1.340521 1.451762 1.489491 1.680313 1.951522 1.683097 2.060280 1.392086 2.051835 2.153914 1.543121 2.419135 2.214434 1.535426 1.947704 2.562197 2.048177 2.160733 2.432480 2.478495 1.475868 2.362517 2.520873 2.366437 2.037810 2.982786 3.050976 2.409283 2.086818 2.038263 2.227556 2.082579 2.767602 2.176874 2.187188 2.147639 2.673065 2.388147 2.626666 2.666988 2.902722 2.630013 2.306906 2.740476 2.785666 2.700537 2.728384 2.855746 2.826806 2.919384 3.066139 2.910285 2.864002 2.683609 2.705589 2.795706 2.753084 3.010403 3.086551 2.772994 3.005301 3.042847 3.554253 3.584859 5.078408 5.372852 57.408640 57.407638 57.407586 57.407237 57.401130 57.400329 57.400365 57.394336 57.392419 57.385371 57.385484 80.070113 80.069316 105.848538 105.840102 6.798636670741D+02 PT813.500S 2018-03-25T14:48:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C H H H H H H H H -0.294265 -0.202375 0.011655 0.010465 0.200483 0.382763 -0.254462 0.172405 -0.251770 -0.409189 -0.182408 -0.451392 -0.186475 -0.320972 -0.333072 0.274793 0.309620 0.279628 0.243659 0.265487 0.238209 0.250973 0.246240 0.00000 -9.99712 -9.96206 -9.96204 -9.95566 -9.95163 -9.94934 -9.94732 -9.94079 -9.93720 -9.93253 -1.04081 -0.96902 -0.88808 -0.87938 -0.77006 -0.75051 -0.72939 -0.71032 -0.64165 -0.60444 -0.59303 -0.58362 -0.54216 -0.50630 -0.47664 -0.47525 -0.46435 -0.44788 -0.43594 -0.42542 -0.41641 -0.41045 -0.38285 -0.37868 -0.37521 -0.36622 -0.36389 -0.35202 -0.33160 -0.32489 -0.28188 -0.27161 -0.26599 -0.26084 -0.23848 -0.22078 -0.21379 -0.11815 -0.08100 -0.07417 -0.05936 -0.02405 0.03928 0.06941 0.07787 0.08744 0.10589 0.11412 0.12022 0.12236 0.12780 0.13748 0.14955 0.15794 0.16400 0.17886 0.18831 0.20704 0.21151 0.22250 0.22944 0.24139 0.24583 0.25391 0.25781 0.27443 0.27578 0.29208 0.30618 0.31572 0.31735 0.32028 0.32125 0.33074 0.33432 0.33979 0.35101 0.35744 0.36613 0.37591 0.37710 0.38529 0.38752 0.39857 0.40778 0.41494 0.42556 0.42623 0.43387 0.45156 0.46497 0.47733 0.52860 0.54016 0.54812 0.57457 0.58327 0.60200 0.60711 0.60898 0.61342 0.61650 0.62465 0.64741 0.65064 0.67743 0.70664 0.75638 0.79902 0.80160 0.82331 0.84624 0.85689 0.88861 0.89952 0.90551 0.91273 0.92488 0.95247 0.97071 1.00871 1.01985 1.07345 1.10182 1.12210 1.18080 1.18364 1.24722 1.28680 1.28818 1.31656 1.36947 1.45001 1.46010 1.66073 1.72862 22.26462 22.29745 22.43896 22.48141 22.53499 22.56229 22.57687 22.61300 22.62990 22.69114 22.70047 31.49009 31.49840 41.49212 41.52760 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 56 57 58 59 60 61 62 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0.45397 0.06390 -0.09449 0.15155 0.32678 -0.25327 -0.05081 -0.62493 0.12029 -0.61304 -0.07664 0.24367 -1.43022 -0.13308 -0.42268 -0.00872 0.38072 0.18752 0.41599 0.33367 0.78979 -1.09519 0.47863 -0.48777 0.13009 0.93742 0.16352 0.06525 0.55157 0.71868 0.01108 0.22095 -0.37393 0.36666 -0.35012 0.04516 -0.23556 -0.04369 -0.86119 -1.73230 1.34559 -1.07372 0.87010 -0.75198 -0.16858 0.21534 1.08063 1.23903 -0.05296 1.32231 1.14966 -0.68033 0.58004 0.05024 -0.53715 -0.51725 -0.49475 -0.14797 -0.79380 -0.77645 -0.28721 0.77479 -0.88603 -0.21437 -0.43037 -0.32849 -0.35740 0.29944 -0.01891 -0.25221 0.31218 -2.79630 -1.18100 0.13029 0.07044 -1.02913 2.42205 -0.94899 -0.58622 -1.74947 0.92678 -0.16398 -0.20296 -0.09271 -0.07278 -0.01825 -0.10277 0.00411 0.04899 0.01748 -0.04738 0.00088 -0.00232 -0.00690 -0.08621 -0.08393 -0.01550 0.02119 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85936 0.94444 0.89668 1.00661 1.20814 1.22903 0.20086 0.39600 0.42812 1.13253 0.85914 0.97589 0.86304 1.29904 1.04615 1.03163 0.42213 0.28942 0.31489 1.15982 0.83027 0.89618 0.74681 0.93403 1.02312 0.94913 -0.10782 0.27827 0.28715 1.15982 0.83030 0.89642 0.74106 0.97259 0.98341 0.95146 -0.03311 0.25336 0.24127 1.17433 0.81392 0.75453 0.46310 0.88819 0.88055 0.85063 -0.08537 -0.02572 0.07487 1.17445 0.81404 0.77446 0.31104 0.73110 0.90723 0.89555 -0.08770 0.03125 0.05778 1.17443 0.81403 0.76139 0.53588 0.92188 0.86362 0.81000 -0.01200 0.18357 0.19275 1.17462 0.81383 0.80509 0.24873 0.88262 0.78592 0.77645 0.08384 0.12388 0.13338 1.17439 0.81414 0.75984 0.50958 0.92568 0.85595 0.83581 -0.01453 0.19478 0.19526 1.17444 0.81398 0.76661 0.56526 0.90766 0.85964 0.80599 0.14392 0.18553 0.18810 1.17440 0.81415 0.75777 0.50916 0.93525 0.85981 0.81955 0.06214 0.10402 0.14408 1.17438 0.81410 0.76217 0.54856 0.88169 0.86239 0.85281 0.14633 0.20209 0.20397 1.17441 0.81412 0.75759 0.52418 0.91860 0.85123 0.84009 -0.00376 0.13834 0.16276 1.17447 0.81417 0.77423 0.49947 0.93469 0.83320 0.79872 0.13090 0.16743 0.18692 1.17443 0.81421 0.76873 0.50003 0.95263 0.82045 0.80881 0.14163 0.17072 0.17434 0.50907 0.21232 0.50531 0.18374 0.51259 0.20806 0.51237 0.24626 0.51229 0.22295 0.51250 0.25211 0.51499 0.23368 0.51528 0.23689 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C H H H H H H H H -0.301533 -0.233853 0.003037 0.003435 0.210978 0.390822 -0.245563 0.171640 -0.250896 -0.411121 -0.180330 -0.448496 -0.177553 -0.314202 -0.325969 0.278614 0.310956 0.279349 0.241362 0.264764 0.235397 0.251333 0.247827 0.00000 -6.04972472e-01 -8.84711922e-01 7.59189049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5377 -2.2487 1.9297 3.3384 -71.9715 -91.2342 -89.6863 0.0678 2.0790 1.5946 12.3258 -6.9369 -5.3889 0.0678 2.0790 1.5946 -51.3692 -12.7754 -4.6696 -4.4838 -67.8308 52.1206 4.4390 -7.4394 3.0317 -0.6543 -4170.7728 -499.8122 -382.3550 -132.1382 31.9050 -97.3479 164.8784 -78.1998 162.7000 -978.6721 -941.9173 -145.6800 61.4729 -31.3724 -35.1619 0 -683.0312588 4.069E-9 1.862E-4 9.1639536,-5.157402,-4.0065516,0.0503721,1.5456682,1.1855293 C01 [X(C11H8N2O2)] -0.6049725 -0.8847119 0.759189 @ -0.000300194 -0.000460593 0.000229979 -0.000160532 0.000426846 -0.000291042 -0.000055461 -0.000106569 0.000073543 0.000100537 -0.000085246 0.000126938 -0.000245541 -0.000004271 0.000109356 -0.000086477 -0.000123643 0.000279643 0.000084185 0.000064612 -0.000058582 0.000870762 -0.000254931 0.000158907 -0.000272075 0.000065027 -0.000155509 -0.000000661 0.000175083 -0.000169384 -0.000048102 -0.000129784 0.000099879 -0.000000567 0.000311446 -0.000310412 0.000104432 -0.000117140 0.000173597 -0.000069665 0.000236831 -0.000193840 0.000108951 0.000206938 -0.000185002 -0.000025465 -0.000041780 0.000014272 -0.000024646 -0.000052994 0.000007416 -0.000080184 -0.000014847 0.000015485 -0.000042788 -0.000032127 0.000017724 0.000056780 -0.000038021 0.000046784 0.000051988 -0.000007402 0.000015629 0.000033042 0.000006463 -0.000002769 0.000001681 -0.000023899 -0.000002615 192.1298999999999 AuxInfo=1/0/N:11,13,7,9,14,15,10,12,5,6,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:23OO1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s1s2s5;s6;s3s5;s7;s4s6;s9;s3s11;s4s13;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278310 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:11,13,7,9,14,15,10,12,5,6,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:23OO1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s1s2s5;s6;s3s5;s7;s4s6;s9;s3s11;s4s13;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19161.inp" -scrdir="/scratch/" chk=000278310-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000894 0.000192 0.082321 0.035835 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.133790e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.7732937699 166 392 166 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 192.1298999999999 AuxInfo=1/0/N:11,13,7,9,14,15,10,12,5,6,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:23OO1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s1s2s5;s6;s3s5;s7;s4s6;s9;s3s11;s4s13;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357441 0.000000 4.129273 4.879631 0.000000 3.660512 5.333370 7.390594 0.000000 2.383298 2.433215 2.449426 6.037674 0.000000 1.422231 2.934596 5.526802 2.439438 3.754661 0.000000 3.696006 2.885859 2.847019 7.348032 1.419365 4.980337 0.000000 1.411258 1.252243 3.819970 4.927169 1.487876 2.511491 2.494691 0.000000 2.535218 2.890563 6.615555 2.860620 4.528536 1.414993 5.519378 3.074319 0.000000 2.766606 3.717346 1.363643 6.118124 1.421167 4.169871 2.441525 2.560146 5.255451 0.000000 4.816202 4.291859 2.452428 8.463583 2.433894 6.183144 1.408155 3.784547 6.852339 2.776729 0.000000 2.375045 4.322043 6.036139 1.359666 4.723616 1.417060 6.067712 3.720446 2.450240 4.758663 7.136677 0.000000 3.770029 4.272176 7.898070 2.442794 5.910630 2.412914 6.932363 4.475691 1.414056 6.534846 8.258775 2.762794 0.000000 4.941986 5.074802 1.368109 8.434558 2.770042 6.363783 2.428126 4.257855 7.275457 2.333694 1.415537 7.075891 8.634726 0.000000 4.171370 5.286687 8.195680 1.368790 6.512379 2.760362 7.696451 5.202699 2.445045 6.861701 8.935549 2.331696 1.411467 9.107135 0.000000 4.057671 2.557959 3.941435 7.592903 2.174102 5.160057 1.094687 2.679121 5.417779 3.432848 2.194696 6.398515 6.817189 3.438487 7.749746 0.000000 2.837620 2.233099 6.623604 3.950458 4.323880 2.188955 5.075146 2.842641 1.089849 5.304411 6.465108 3.446842 2.192038 7.087460 3.443652 4.778601 0.000000 2.430748 4.056694 2.093591 5.331704 2.188090 3.690249 3.439692 2.807030 4.952379 1.093468 3.869906 3.989743 6.101999 3.310786 6.222937 4.346085 5.224816 0.000000 5.812223 4.983113 3.429097 9.471379 3.437457 7.142120 2.184635 4.676341 7.699281 3.869736 1.093839 8.160561 9.113024 2.181734 9.873564 2.554597 7.206022 4.962514 0.000000 2.553433 4.813010 5.521278 2.101412 4.651359 2.179249 6.059565 3.961655 3.441633 4.359964 6.961324 1.095444 3.858199 6.687575 3.317063 6.566040 4.354321 3.429394 8.029475 0.000000 4.693917 4.759918 8.792598 3.422224 6.675108 3.414587 7.566639 5.198653 2.177944 7.431723 8.937011 3.856643 1.094476 9.435593 2.178040 7.310412 2.532808 7.082712 9.720033 4.951893 0.000000 5.996264 6.157831 2.090456 9.422442 3.865337 7.418074 3.430978 5.353211 8.361911 3.306341 2.189863 8.063133 9.713153 1.095902 10.147133 4.364636 8.183084 4.177213 2.528363 7.600294 10.525731 0.000000 5.263077 6.324476 9.261331 2.092873 7.607533 3.854996 8.786107 6.291573 3.446125 7.936110 10.030365 3.304591 2.189384 10.194112 1.095163 8.815293 4.365445 7.262763 10.965044 4.186709 2.529302 11.228795 0.000000 C11H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:11,13,7,9,14,15,10,12,5,6,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:23OO1N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s1s2s5;s6;s3s5;s7;s4s6;s9;s3s11;s4s13;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9692036 0.2764373 0.2424831 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5045 LenP2D= 17209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.37D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -682.841319923308 -682.723105564388 0.118214358920 -682.947833032007 -0.224727467619 -682.972640983351 -0.024807951344 -683.027314116993 -0.054673133642 -683.030646198433 -0.003332081440 -683.031195339681 -0.000549141248 -683.031270258830 -0.000074919149 -683.031281384188 -0.000011125358 -683.031222683286 0.000058700902 -683.031222534276 0.000000149010 -683.031222864287 -0.000000330011 -683.031222884934 -0.000000020647 -683.031222913046 -0.000000028112 -683.031222914936 -0.000000001890 -683.031222914998 -0.000000000062 -683.031222915014 -0.000000000015 -683.031222915018 -0.000000000005 -683.031222915 18 6.798638132210e+02 -3.319941700571e+03 1.093273370665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406266. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.23D-15 1.39D-09 XBig12= 4.75D+02 1.19D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.23D-15 1.39D-09 XBig12= 1.42D+02 2.47D+00. 69 vectors produced by pass 2 Test12= 8.23D-15 1.39D-09 XBig12= 1.17D+00 1.44D-01. 69 vectors produced by pass 3 Test12= 8.23D-15 1.39D-09 XBig12= 1.42D-03 4.25D-03. 62 vectors produced by pass 4 Test12= 8.23D-15 1.39D-09 XBig12= 2.78D-07 4.83D-05. 16 vectors produced by pass 5 Test12= 8.23D-15 1.39D-09 XBig12= 1.64D-11 3.36D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.39D-09 XBig12= 1.60D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 356 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.698 -1.498 136.522 -0.295 0.354 52.877 390.132 -5.582 333.018 -0.349 0.524 78.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT883.800S 2018-03-25T14:52:34.000+02:00 -18.84311 -18.78877 -14.02144 -14.01434 -10.06232 -9.99712 -9.96206 -9.96203 -9.95565 -9.95163 -9.94933 -9.94732 -9.94078 -9.93720 -9.93253 -1.04081 -0.96902 -0.88808 -0.87938 -0.77006 -0.75051 -0.72939 -0.71032 -0.64165 -0.60444 -0.59303 -0.58362 -0.54216 -0.50630 -0.47664 -0.47525 -0.46435 -0.44788 -0.43594 -0.42542 -0.41641 -0.41045 -0.38285 -0.37868 -0.37521 -0.36622 -0.36389 -0.35202 -0.33160 -0.32489 -0.28188 -0.27161 -0.26599 -0.26083 -0.23848 -0.22078 -0.21379 -0.11814 -0.08100 -0.07417 -0.05936 -0.02405 0.03928 0.06941 0.07786 0.08745 0.10590 0.11413 0.12022 0.12237 0.12780 0.13749 0.14955 0.15794 0.16400 0.17886 0.18832 0.20704 0.21151 0.22250 0.22945 0.24139 0.24582 0.25388 0.25780 0.27442 0.27577 0.29206 0.30619 0.31573 0.31736 0.32029 0.32126 0.33074 0.33433 0.33980 0.35100 0.35744 0.36613 0.37593 0.37710 0.38530 0.38750 0.39860 0.40777 0.41493 0.42556 0.42624 0.43388 0.45157 0.46497 0.47734 0.52860 0.54017 0.54812 0.57457 0.58327 0.60201 0.60712 0.60897 0.61343 0.61648 0.62466 0.64741 0.65065 0.67741 0.70663 0.75639 0.79902 0.80158 0.82331 0.84624 0.85693 0.88862 0.89951 0.90552 0.91271 0.92488 0.95245 0.97072 1.00871 1.01987 1.07341 1.10179 1.12208 1.18080 1.18362 1.24722 1.28681 1.28817 1.31656 1.36947 1.44999 1.46008 1.66074 1.72861 22.26462 22.29745 22.43896 22.48141 22.53500 22.56229 22.57687 22.61300 22.62990 22.69114 22.70047 31.49009 31.49840 41.49212 41.52761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C H H H H H H H H -0.301543 -0.233920 0.003034 0.003472 0.211073 0.390779 -0.245540 0.171780 -0.250806 -0.411210 -0.180337 -0.448563 -0.177548 -0.314221 -0.326008 0.278600 0.310914 0.279365 0.241361 0.264776 0.235379 0.251325 0.247837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.301543 -0.233920 0.003034 0.003472 0.211073 0.390779 0.033060 0.171780 0.060108 -0.131844 0.061024 -0.183788 0.057831 -0.062895 -0.078171 0.00000 6.19611279e-01 1.15754060e+00 3.70950765e-02 2.30698401e+02 -1.49841763e+00 1.36522165e+02 -2.95111679e-01 3.54022866e-01 5.28766167e+01 -10.4635 -8.2422 -3.3518 -0.0004 0.0001 0.0009 19.2041 40.6100 68.8235 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 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8825 40.5704 68.7955 83.3188 157.8087 208.1080 241.6090 275.4618 328.9142 370.6063 404.4392 426.9897 450.9787 500.4478 567.2318 609.2877 616.6008 687.4839 695.3010 713.3606 716.6566 768.2413 814.8810 816.8163 832.4119 913.3430 939.6754 941.5191 968.2265 987.9985 992.5975 997.3162 1006.0983 1016.2702 1027.8668 1052.8793 1108.6309 1113.6018 1175.3625 1196.9928 1200.2003 1244.0691 1312.1917 1314.6916 1324.5705 1328.3059 1408.9884 1414.8848 1445.9425 1454.2163 1549.3567 1554.2432 1569.1553 1584.6404 1624.7859 3138.3393 3141.0174 3144.2669 3156.6752 3165.9986 3167.7719 3177.3699 3213.6617 4.8109 5.4817 8.5184 6.2246 4.5323 6.4475 4.5249 5.6396 8.6237 2.8788 3.2977 4.7798 8.5502 4.2325 8.7173 8.0197 7.5345 7.3547 8.2893 2.2123 1.8495 9.5064 2.8453 2.3097 1.7042 1.3965 1.3826 1.4428 1.5005 5.3099 1.3579 3.9981 1.3852 5.0258 3.0244 2.7380 1.6019 1.5561 3.5223 1.3289 1.3129 3.2528 9.3447 3.4470 1.6661 1.2779 2.1470 2.2128 2.0058 2.1354 5.8524 6.0637 6.1310 5.9424 11.7442 1.0891 1.0876 1.0926 1.0914 1.0974 1.0927 1.1003 1.0957 0.0010 0.0053 0.0238 0.0255 0.0665 0.1645 0.1556 0.2521 0.5497 0.2330 0.3178 0.5135 1.0246 0.6245 1.6525 1.7541 1.6878 2.0480 2.3611 0.6633 0.5597 3.3057 1.1132 0.9079 0.6957 0.6864 0.7193 0.7536 0.8288 3.0539 0.7882 2.3430 0.8261 3.0583 1.8826 1.7883 1.1600 1.1369 2.8670 1.1219 1.1143 2.9662 9.4801 3.5103 1.7223 1.3285 2.5113 2.6100 2.4708 2.6606 8.2773 8.6303 8.8944 8.7917 18.2669 6.3199 6.3220 6.3642 6.4075 6.4811 6.4603 6.5448 6.6674 0.7930 2.2374 2.5718 0.2465 0.7144 5.2105 0.5578 5.3777 7.0247 0.3765 3.2575 1.2223 2.0173 0.3789 0.5686 4.2412 6.0254 5.9601 7.3814 13.6299 74.4072 4.1815 26.5684 34.3114 26.6949 4.5817 0.7078 4.7152 2.1337 72.7384 2.7693 43.0685 0.6846 29.3386 0.4684 227.0226 41.6545 14.7869 333.7252 2.6993 32.0045 313.5320 0.8768 13.2847 23.3298 2.0043 31.6614 39.6401 75.3700 13.3695 0.4781 28.1496 8.9080 30.1765 179.4657 10.1679 11.6543 7.8752 6.3304 24.8481 6.8861 14.9284 4.1126 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 -0.01 0.01 -0.01 -0.01 -0.13 0.00 0.01 0.19 0.00 0.01 -0.21 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 -0.01 -0.06 0.01 -0.01 0.24 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.01 -0.21 0.01 -0.01 0.24 0.00 0.01 0.06 0.00 0.01 0.01 0.00 -0.01 -0.27 0.01 -0.02 0.40 0.00 0.01 0.25 0.00 0.00 -0.20 -0.01 0.02 -0.39 0.01 -0.01 0.42 0.00 0.01 0.10 0.00 0.01 0.01 0.00 0.00 0.19 0.00 0.01 0.23 0.00 0.00 0.04 0.01 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 0.18 -0.01 0.00 -0.01 0.00 0.00 0.17 0.00 -0.01 -0.28 0.01 0.00 0.04 -0.01 0.00 -0.16 0.00 -0.01 -0.18 0.00 0.00 -0.21 0.00 -0.01 -0.20 -0.01 0.00 0.03 0.00 0.01 0.34 0.00 -0.01 -0.45 0.01 0.00 0.12 -0.01 0.00 -0.24 0.00 -0.01 -0.29 0.00 0.00 -0.33 0.00 0.03 -0.41 0.01 0.04 0.38 -0.03 -0.01 0.19 0.02 -0.03 0.12 0.00 0.02 -0.02 0.00 0.01 -0.22 0.02 -0.01 -0.14 0.01 0.03 0.02 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