Gaussian 09 GINC-KIMIK2035 CBGUSER 000192746 EM64L-G09RevD.01 18-Oct-2017 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 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,10,5,7,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3CC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s3s7;s4;s6;s9;s10s11;s5;s5;s7;s7;s2;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31149.inp" -scrdir="/scratch/" chk=000192746.chk nprocshared=4 mem=7GB #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 000192746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 9 9 10 10 11 11 12 8 5 7 17 6 8 18 5 6 9 13 14 10 8 15 16 11 19 12 20 12 21 22 1.2156 1.4871 1.4915 1.0288 1.4301 1.4132 1.0247 1.507 1.4126 1.3994 1.1143 1.119 1.4074 1.5202 1.123 1.1144 1.3972 1.0903 1.3949 1.0884 1.399 1.0884 1.0901 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 A37 A38 A39 5 5 7 6 6 8 5 5 6 2 2 2 4 4 13 3 3 4 2 2 2 8 8 15 1 1 3 4 4 11 6 6 12 9 9 12 10 10 11 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 17 17 8 18 18 6 9 9 4 13 14 13 14 14 4 10 10 8 15 16 15 16 16 3 7 7 11 19 19 12 20 20 12 21 21 11 22 22 114.6331 109.2972 107.8758 125.7026 117.1967 116.9934 120.0959 121.0427 118.8363 115.0167 107.3616 107.8159 111.3068 109.7554 105.0526 120.9237 118.5028 120.5654 115.0602 105.5483 113.1769 107.2998 108.4095 106.8401 117.4287 123.9094 118.3353 120.7155 119.6799 119.6018 119.4615 120.4032 120.1336 120.0213 119.9767 120.0012 120.3762 119.6852 119.9381 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 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 D49 D50 D51 D52 D53 D54 D55 D56 7 7 7 17 17 17 5 5 5 17 17 17 8 8 18 18 6 6 18 18 6 6 6 9 9 9 5 5 9 9 5 5 6 6 3 3 4 4 2 2 15 15 16 16 4 4 19 19 6 6 20 20 9 9 21 21 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 4 13 14 4 13 14 8 15 16 8 15 16 4 10 4 10 1 7 1 7 2 13 14 2 13 14 3 10 3 10 11 19 11 19 12 20 12 20 1 3 1 3 1 3 12 21 12 21 11 22 11 22 10 22 10 22 -49.7375 -174.2107 73.0659 71.4834 -52.9897 -165.7132 -32.853 -150.9419 92.5565 -154.8506 87.0605 -29.4411 -36.265 144.761 139.8396 -39.1344 172.9052 -13.3969 -3.2065 170.4913 71.249 -166.3758 -50.51 -110.5932 11.782 127.6478 -2.5836 176.3693 179.2182 -1.829 -177.0552 2.3303 1.1254 -179.4891 -179.8034 -0.2837 1.2188 -179.2615 -115.0877 71.6543 2.0134 -171.2446 117.0666 -56.1914 0.1824 179.8549 -179.2035 0.4689 0.1149 179.8749 -179.4061 0.3538 -0.816 179.4247 179.5117 -0.2477 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|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-06 128 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4102 LenP2D= 14754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.07D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00885 0.01273 0.01391 0.01570 0.01796 0.01903 0.02067 0.02084 0.02108 0.02114 0.02133 0.02155 0.02184 0.03176 0.04717 0.05950 0.06542 0.06921 0.08752 0.10094 0.10341 0.12030 0.12563 0.15785 0.15996 0.15999 0.16016 0.16042 0.18514 0.20179 0.21697 0.22001 0.22660 0.23578 0.24516 0.26242 0.28325 0.30251 0.31173 0.31665 0.32059 0.32206 0.32653 0.33520 0.34796 0.34824 0.35011 0.35101 0.39091 0.40721 0.40945 0.41558 0.42933 0.43871 0.44394 0.45591 0.45899 0.48085 0.81982 RFO step: Lambda=-1.33987708D-07. 1 2 3 0.00106850 0.00000102 0.00000000 0.00000544 0.00000538 0.00000538 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A37 A38 A39 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 D49 D50 D51 D52 D53 D54 D55 D56 2.38814 2.81079 2.80648 1.94376 2.70189 2.65237 1.93738 2.88530 2.69534 2.67225 2.08594 2.09431 2.67834 2.90244 2.08252 2.11293 2.67116 2.07326 2.66645 2.07204 2.67297 2.06946 2.07000 2.01313 1.95798 1.92918 2.21898 2.06590 1.99467 2.07735 2.13706 2.06772 2.01986 1.87912 1.87757 1.92455 1.88991 1.86664 2.09469 2.08574 2.10220 1.98119 1.90285 1.96968 1.85605 1.85778 1.89100 2.10233 2.15418 2.02315 2.11759 2.07530 2.08992 2.09551 2.08816 2.09940 2.08707 2.09810 2.09793 2.09547 2.08942 2.09822 -0.71839 -2.88003 1.39688 1.51135 -0.65029 -2.65657 -0.75450 -2.81986 1.36124 -2.99856 1.21927 -0.88282 -0.74180 2.43545 2.49703 -0.60891 3.14150 -0.08713 -0.09395 2.96060 1.20928 -2.93616 -0.89934 -1.98250 0.15524 2.19206 -0.05427 3.05132 3.13550 -0.04209 -3.06071 0.05128 0.03095 -3.14024 3.12681 -0.03055 0.02103 -3.13633 -1.96370 1.26781 0.12847 -2.92322 2.14215 -0.90953 0.00146 3.12932 -3.11029 0.01757 0.01216 3.14122 -3.11356 0.01550 -0.02338 3.13081 3.13195 0.00295 -0.00001 0.00006 0.00004 0.00005 -0.00007 -0.00004 0.00003 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00013 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00003 -0.00025 0.00002 -0.00009 0.00009 0.00000 0.00005 -0.00006 0.00007 -0.00004 -0.00001 0.00006 0.00013 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00008 0.00001 0.00001 -0.00042 0.00007 -0.00019 -0.00011 0.00005 0.00010 -0.00008 0.00008 -0.00001 0.00001 -0.00013 0.00005 0.00009 0.00001 -0.00003 -0.00011 0.00008 0.00002 -0.00030 0.00002 -0.00002 0.00027 -0.00001 0.00008 0.00017 0.00027 -0.00042 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00035 0.00033 0.00040 -0.00021 -0.00023 -0.00015 -0.00100 -0.00117 -0.00127 -0.00059 -0.00075 -0.00085 -0.00008 0.00014 -0.00075 -0.00054 -0.00082 -0.00035 -0.00017 0.00030 0.00011 0.00002 0.00004 -0.00001 -0.00010 -0.00008 0.00017 -0.00004 0.00028 0.00007 -0.00002 0.00004 -0.00015 -0.00009 -0.00036 -0.00021 -0.00014 0.00000 0.00162 0.00114 0.00165 0.00117 0.00186 0.00138 0.00029 -0.00006 0.00023 -0.00012 0.00029 0.00010 0.00014 -0.00005 -0.00036 -0.00017 -0.00001 0.00018 0.00000 0.00029 0.00032 0.00010 -0.00003 -0.00002 0.00004 0.00003 0.00018 -0.00004 0.00004 -0.00008 -0.00002 0.00030 -0.00006 -0.00001 -0.00009 0.00001 -0.00007 0.00000 0.00002 -0.00001 -0.00001 -0.00021 0.00002 0.00007 -0.00012 0.00008 0.00011 0.00005 -0.00005 0.00001 -0.00008 0.00030 -0.00020 0.00002 -0.00016 0.00014 0.00013 -0.00006 -0.00005 -0.00040 0.00011 0.00005 0.00013 0.00001 0.00012 0.00000 0.00031 -0.00031 -0.00002 -0.00004 0.00006 0.00001 -0.00009 0.00008 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00047 0.00027 0.00005 0.00040 0.00021 -0.00001 -0.00084 -0.00083 -0.00109 -0.00075 -0.00074 -0.00101 0.00043 0.00002 -0.00054 -0.00095 -0.00111 -0.00106 -0.00018 -0.00013 -0.00014 0.00021 0.00030 0.00028 0.00063 0.00072 0.00006 0.00048 -0.00034 0.00008 -0.00016 -0.00037 0.00026 0.00005 0.00037 0.00010 -0.00005 -0.00031 0.00134 0.00130 0.00133 0.00130 0.00153 0.00150 -0.00061 -0.00014 -0.00040 0.00007 -0.00031 -0.00008 -0.00004 0.00018 0.00063 0.00041 0.00016 -0.00006 -0.00021 0.00026 0.00007 0.00012 -0.00012 0.00007 0.00004 0.00008 0.00012 0.00003 0.00000 -0.00009 0.00004 0.00043 -0.00003 -0.00007 -0.00009 0.00002 -0.00008 0.00001 0.00009 0.00000 0.00000 -0.00060 0.00009 -0.00012 -0.00022 0.00013 0.00021 -0.00002 0.00003 0.00001 -0.00005 0.00016 -0.00015 0.00010 -0.00016 0.00011 0.00003 0.00001 -0.00003 -0.00069 0.00012 0.00003 0.00040 -0.00001 0.00020 0.00017 0.00059 -0.00072 -0.00002 -0.00007 0.00009 0.00001 -0.00013 0.00012 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00082 0.00060 0.00046 0.00020 -0.00003 -0.00016 -0.00184 -0.00200 -0.00235 -0.00134 -0.00149 -0.00185 0.00035 0.00015 -0.00129 -0.00149 -0.00192 -0.00141 -0.00034 0.00017 -0.00002 0.00023 0.00034 0.00028 0.00053 0.00063 0.00023 0.00043 -0.00005 0.00015 -0.00019 -0.00033 0.00011 -0.00004 0.00001 -0.00011 -0.00019 -0.00031 0.00297 0.00246 0.00298 0.00247 0.00339 0.00289 -0.00032 -0.00020 -0.00017 -0.00005 -0.00002 0.00001 0.00010 0.00013 0.00027 0.00024 0.00015 0.00012 2.38793 2.81105 2.80656 1.94388 2.70177 2.65245 1.93742 2.88538 2.69547 2.67227 2.08594 2.09422 2.67838 2.90288 2.08249 2.11287 2.67107 2.07329 2.66637 2.07205 2.67306 2.06946 2.07000 2.01254 1.95806 1.92906 2.21876 2.06603 1.99488 2.07733 2.13708 2.06773 2.01981 1.87927 1.87742 1.92466 1.88975 1.86676 2.09471 2.08575 2.10218 1.98050 1.90297 1.96971 1.85645 1.85776 1.89120 2.10250 2.15477 2.02244 2.11757 2.07522 2.09001 2.09552 2.08804 2.09952 2.08710 2.09809 2.09791 2.09548 2.08943 2.09820 -0.71757 -2.87943 1.39734 1.51154 -0.65032 -2.65673 -0.75634 -2.82185 1.35889 -2.99990 1.21777 -0.88467 -0.74146 2.43560 2.49573 -0.61040 3.13958 -0.08854 -0.09429 2.96078 1.20926 -2.93593 -0.89901 -1.98223 0.15577 2.19269 -0.05404 3.05176 3.13545 -0.04194 -3.06090 0.05095 0.03106 -3.14028 3.12682 -0.03066 0.02084 -3.13664 -1.96073 1.27027 0.13145 -2.92074 2.14554 -0.90665 0.00114 3.12912 -3.11046 0.01752 0.01214 3.14123 -3.11347 0.01563 -0.02311 3.13105 3.13210 0.00307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.005725 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.343350e-07 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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 9 9 10 10 11 11 12 8 5 7 17 6 8 18 5 6 9 13 14 10 8 15 16 11 19 12 20 12 21 22 1.2638 1.4874 1.4851 1.0286 1.4298 1.4036 1.0252 1.5268 1.4263 1.4141 1.1038 1.1083 1.4173 1.5359 1.102 1.1181 1.4135 1.0971 1.411 1.0965 1.4145 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 A37 A38 A39 5 5 7 6 6 8 5 5 6 2 2 2 4 4 13 3 3 4 2 2 2 8 8 15 1 1 3 4 4 11 6 6 12 9 9 12 10 10 11 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 17 17 8 18 18 6 9 9 4 13 14 13 14 14 4 10 10 8 15 16 15 16 16 3 7 7 11 19 19 12 20 20 12 21 21 11 22 22 115.3441 112.1837 110.5341 127.1382 118.3674 114.286 119.0233 122.4443 118.4719 115.7296 107.6655 107.5768 110.2688 108.284 106.9509 120.0166 119.5041 120.4474 113.5136 109.0251 112.8545 106.3439 106.4427 108.3463 120.4546 123.4255 115.9182 121.3288 118.9057 119.7439 120.0638 119.6429 120.287 119.5801 120.2125 120.2027 120.0618 119.7151 120.2192 -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 = 0.0001|-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 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 D49 D50 D51 D52 D53 D54 D55 7 7 7 17 17 17 5 5 5 17 17 17 8 8 18 18 6 6 18 18 6 6 6 9 9 9 5 5 9 9 5 5 6 6 3 3 4 4 2 2 15 15 16 16 4 4 19 19 6 6 20 20 9 9 21 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 4 13 14 4 13 14 8 15 16 8 15 16 4 10 4 10 1 7 1 7 2 13 14 2 13 14 3 10 3 10 11 19 11 19 12 20 12 20 1 3 1 3 1 3 12 21 12 21 11 22 11 22 10 22 10 -41.1606 -165.0133 80.0352 86.5937 -37.2589 -152.2104 -43.2298 -161.566 77.9933 -171.805 69.8588 -50.5819 -42.5021 139.5409 143.069 -34.888 179.9947 -4.9924 -5.3828 169.6301 69.2866 -168.2298 -51.5285 -113.589 8.8946 125.5959 -3.1095 174.828 179.6511 -2.4114 -175.366 2.9381 1.7736 -179.9224 179.1531 -1.7505 1.205 -179.6986 -112.5114 72.64 7.3606 -167.4879 122.7361 -52.1125 0.0837 179.2967 -178.2063 1.0067 0.6965 179.9785 -178.394 0.888 -1.3395 179.3822 179.4474 -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|-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 0 152.10909999999996 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13244 0.85925 0.97230 0.83149 1.15602 1.15521 1.10114 0.27523 0.36510 0.35167 1.15946 0.83085 0.84779 0.75380 1.06305 0.97437 0.97808 0.27284 0.20823 0.14102 1.15917 0.83108 0.82313 0.74653 0.95768 1.03987 1.11671 0.08159 0.29608 0.39388 1.17433 0.81392 0.75722 0.34041 0.91465 0.90329 0.79590 -0.05073 -0.19572 0.17693 1.17428 0.81417 0.72422 0.71421 0.84808 0.92553 0.87644 0.14166 0.24316 0.16853 1.17436 0.81394 0.76130 0.34520 0.83300 0.93874 0.81302 -0.02831 -0.13083 0.17654 1.17429 0.81422 0.73282 0.65139 0.94232 0.81358 0.89696 0.22951 0.08009 0.17644 1.17453 0.81404 0.79555 0.23823 0.83925 0.84578 0.80939 0.07380 0.14299 0.14491 1.17437 0.81403 0.75378 0.54085 0.91060 0.94410 0.77327 0.05767 0.20601 0.23837 1.17433 0.81405 0.75045 0.53384 0.91620 0.93579 0.78697 0.07421 0.17697 0.24093 1.17437 0.81415 0.75408 0.51577 0.92912 0.91875 0.77908 0.14604 -0.01845 0.23432 1.17439 0.81414 0.75644 0.51857 0.91935 0.93180 0.76985 0.07719 0.02873 0.22677 0.51137 0.24789 0.50819 0.24942 0.50371 0.23642 0.50955 0.26621 0.50927 0.22962 0.48903 0.19066 0.51879 0.24068 0.51747 0.23572 0.51887 0.24746 0.51820 0.24760 4.1778 -0.2162 -1.5250 4.4526 -81.8374 -64.2023 -69.7669 1.5640 4.0690 2.3455 -9.9018 7.7332 2.1686 1.5640 4.0690 2.3455 80.1073 33.8360 -2.1693 23.1670 -0.6260 -29.5253 -6.7726 4.8960 -1.9371 -0.9737 -1781.7006 -650.4744 -196.4190 20.9498 92.0097 -54.9831 -4.9835 71.6780 -17.6820 -419.3473 -329.2111 -139.3916 -18.4020 24.0735 -2.7580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,5,7,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3CC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s3s7;s4;s6;s9;s10s11;s5;s5;s7;s7;s2;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.470590 0.000000 2.316285 3.152831 0.000000 4.327477 2.552530 2.473657 0.000000 3.981776 1.487406 2.884808 1.526834 0.000000 3.663581 3.220935 1.429779 1.426315 2.545335 0.000000 2.468701 1.485127 2.492698 2.945355 2.511793 2.950060 0.000000 1.263750 2.526799 1.403575 3.111891 2.917136 2.537216 1.535907 0.000000 5.716709 3.618172 3.752844 1.414091 2.578271 2.440714 4.145679 4.482838 0.000000 4.710219 4.561802 2.459481 2.468194 3.853535 1.417316 4.170958 3.704795 2.819229 0.000000 6.441199 4.848336 4.259345 2.465009 3.876791 2.829647 5.085600 5.235722 1.413515 2.447716 0.000000 6.015915 5.231497 3.752084 2.847099 4.371167 2.450203 5.096749 4.918889 2.443914 1.411024 1.414475 0.000000 5.017480 2.104113 3.964483 2.171952 1.103832 3.452928 3.417199 3.996857 2.678082 4.626422 4.080830 4.873473 0.000000 3.640671 2.106233 2.730640 2.149696 1.108260 2.759874 2.909931 2.802220 3.305586 4.091378 4.482333 4.789649 1.777643 0.000000 2.545772 2.118274 3.371593 4.032313 3.421295 4.016314 1.102021 2.127455 5.199946 5.193137 6.151701 6.150363 4.213558 3.730287 0.000000 3.159243 2.178456 2.676097 2.890334 2.970844 2.781147 1.118115 2.140418 3.861668 3.734628 4.592712 4.543399 3.824206 3.591602 1.800088 0.000000 4.352867 1.028591 4.019127 3.014618 2.103738 3.872685 2.082126 3.412041 3.757679 5.096449 5.004482 5.568032 2.303515 2.947874 2.486938 2.434812 0.000000 2.472454 4.115174 1.025219 3.322535 3.779841 2.118548 3.399136 2.050554 4.509373 2.710624 4.824497 4.088019 4.831608 3.423709 4.148701 3.589848 5.018183 0.000000 6.409733 3.797967 4.637551 2.168677 2.783511 3.433684 4.633160 5.186399 1.097123 3.916237 2.177265 3.437691 2.432757 3.595159 5.608233 4.435421 3.724311 5.446528 0.000000 4.723452 5.293526 2.679869 3.458177 4.722170 2.179058 4.654809 3.932672 3.915609 1.096476 3.443119 2.180322 5.586307 4.824690 5.576464 4.213566 5.897017 2.563196 5.012657 0.000000 7.525971 5.732244 5.354458 3.453962 4.756004 3.924752 6.064508 6.310129 2.180640 3.440847 1.095113 2.181401 4.770764 5.404291 7.107241 5.525988 5.761488 5.903713 2.508957 4.349593 0.000000 6.871157 6.302908 4.630481 3.942463 5.466017 3.441030 6.080520 5.838773 3.439285 2.173289 2.181813 1.095398 5.949160 5.855238 7.104411 5.451943 6.617260 4.814536 4.346117 2.507033 2.516711 0.000000 1.8241973 0.7391847 0.5688908 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4101 LenP2D= 14708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.52D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.762268371457 -532.710752482576 0.051515888881 -532.903130493892 -0.192378011316 -532.941281318073 -0.038150824181 -532.981801050354 -0.040519732282 -532.983361524487 -0.001560474132 -532.983484654354 -0.000123129867 -532.983498789616 -0.000014135262 -532.983499951982 -0.000001162366 -532.983514735705 -0.000014783723 -532.983514860776 -0.000000125070 -532.983514856217 0.000000004559 -532.983514908453 -0.000000052236 -532.983514914127 -0.000000005674 -532.983514914411 -0.000000000284 -532.983514914435 -0.000000000025 -532.983514914439 -0.000000000003 -532.983514914 17 5.307945598789e+02 -2.600754762046e+03 8.575313171064e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64365418e+00 -8.50604979e-02 -5.99978574e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.065894030 0.023124626 0.024808508 0.005793065 0.000180760 -0.000729136 0.011841765 -0.015072939 -0.005214577 -0.003741924 -0.004794551 0.003074013 -0.006538219 -0.008844472 0.012507749 -0.009109406 0.010021007 0.000088846 -0.016120624 -0.012447230 -0.008916901 0.051284099 -0.005238958 -0.012541119 0.002891616 -0.005085039 -0.001690499 -0.002265103 0.002609512 0.001296870 0.010886899 -0.004210979 -0.003874991 0.009499043 0.007809717 -0.001384525 -0.000933128 0.005701301 -0.002748141 0.001193219 -0.000178573 -0.006388597 0.009383893 0.008567516 0.003017557 0.003126281 0.001480605 0.002199137 -0.000927446 -0.004461795 -0.000897080 -0.005348438 -0.000607433 -0.001251119 0.000006345 -0.004425167 0.000837542 -0.002250627 0.004757249 -0.000180311 0.004447296 -0.001323620 -0.001174685 0.002775424 0.002438464 -0.000838542 0.065894030 0.012613368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.991569738602 -532.991592003491 -0.000022264889 -532.991588199214 0.000003804277 -532.991592670088 -0.000004470873 -532.991592763710 -0.000000093622 -532.991592777647 -0.000000013937 -532.991592780261 -0.000000002614 -532.991592780311 -0.000000000050 -532.991592780341 -0.000000000030 -532.991592780 9 5.303738075186e+02 -2.590438397362e+03 8.526326924179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.740605 -14.041688 -13.992970 -10.009546 -9.963188 -9.934220 -9.934098 -9.925309 -9.921554 -9.920762 -9.919491 -9.917107 -0.954807 -0.868638 -0.829241 -0.782698 -0.706004 -0.688154 -0.655688 -0.616079 -0.571936 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22.428832 22.527218 22.564422 22.594322 22.619333 22.652059 22.671171 22.768126 31.490597 31.501791 41.542983 29.117557 22.044587 22.049211 15.958046 15.955791 15.957647 15.957304 15.954375 15.954594 15.956192 15.955035 15.956033 2.444880 2.021909 1.810639 1.588644 1.604758 1.714878 1.568919 1.626448 1.552671 1.446975 1.559286 1.327532 1.199871 1.334628 1.418370 1.265306 1.511954 1.296047 1.333872 1.490750 1.416948 1.715622 1.392999 1.399248 1.388756 1.421594 1.533662 1.183334 2.075086 1.941419 1.783529 1.675109 1.461293 1.932508 1.368566 1.344487 1.447872 1.462901 1.479817 1.332082 1.183442 1.212365 1.359327 1.277858 1.222084 1.358103 2.103624 1.499934 1.503030 1.374085 1.204409 1.054193 1.579432 1.235432 1.393637 1.533235 1.596939 1.543821 2.015219 1.669102 1.461832 1.986604 1.940800 1.719408 1.933923 1.736287 2.029066 2.023260 1.956623 1.946886 1.813718 1.816388 1.921526 2.156492 2.069328 1.904008 2.517666 2.900410 1.878827 2.229459 2.031809 1.958981 3.407587 2.019000 1.920070 2.176849 2.378304 2.667839 2.304629 2.441205 2.498130 2.628835 2.587526 2.773528 2.672974 2.872927 2.929149 2.943515 2.991445 2.975595 2.958147 2.901736 2.764076 2.719939 2.709933 2.619390 2.721488 2.819037 2.691118 2.941024 2.724475 2.761825 3.427478 3.355970 3.640827 5.105493 57.410755 57.406467 57.408060 57.405600 57.387427 57.400725 57.396258 57.391460 57.382919 80.074191 80.071700 105.845722 5.303738075186D+02 PT856.700S 2017-10-18T18:04:46.000+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 O N N C C C C C C C C C H H H H H H H H H H -0.199841 -0.229486 -0.445722 0.369804 -0.630283 0.303040 -0.511631 0.121530 -0.413052 -0.403746 -0.247224 -0.217240 0.240734 0.242396 0.259864 0.224240 0.261108 0.320303 0.240527 0.246812 0.233667 0.234199 0.00000 -9.93422 -9.93410 -9.92531 -9.92155 -9.92076 -9.91949 -9.91711 -0.95481 -0.86864 -0.82924 -0.78270 -0.70600 -0.68815 -0.65569 -0.61608 -0.57194 -0.54787 -0.52558 -0.49032 -0.46060 -0.44793 -0.42563 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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 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 -18.74060 -14.04169 -13.99297 -10.00955 -9.96319 -9.93422 -9.93410 -9.92531 -9.92155 -9.92076 -9.91949 -9.91711 -0.95481 -0.86864 -0.82924 -0.78270 -0.70600 -0.68815 -0.65569 -0.61608 -0.57194 -0.54787 -0.52558 -0.49032 -0.46060 -0.44793 -0.42563 -0.41781 -0.40799 -0.40057 -0.38364 -0.35761 -0.35583 -0.34655 -0.33976 -0.32901 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13253 0.85918 0.97580 0.85390 1.11074 1.15077 1.11134 0.28317 0.37949 0.37874 1.15938 0.83099 0.83883 0.74197 1.07288 0.94026 1.02087 0.29533 0.15477 0.19990 1.15916 0.83110 0.82331 0.74391 0.95990 1.04749 1.10956 0.06832 0.30273 0.38128 1.17438 0.81394 0.75637 0.37225 0.90549 0.89543 0.78847 -0.05279 -0.18004 0.17284 1.17429 0.81418 0.72588 0.69802 0.83448 0.92667 0.88826 0.12834 0.22911 0.17854 1.17437 0.81397 0.76092 0.35060 0.82536 0.93582 0.81284 -0.02020 -0.14412 0.17581 1.17429 0.81423 0.73311 0.65053 0.95586 0.80795 0.88849 0.23007 0.07210 0.17119 1.17459 0.81408 0.79448 0.25324 0.83069 0.83751 0.79346 0.06898 0.15156 0.15744 1.17440 0.81406 0.75324 0.55509 0.90188 0.93854 0.76909 0.06062 0.19863 0.23954 1.17436 0.81408 0.74977 0.54751 0.90754 0.92955 0.78463 0.07388 0.16992 0.24369 1.17440 0.81417 0.75418 0.52811 0.92251 0.91034 0.77431 0.14410 -0.01540 0.23721 1.17442 0.81416 0.75634 0.53121 0.91131 0.92564 0.76592 0.07629 0.03096 0.22894 0.51550 0.25118 0.51213 0.24442 0.51125 0.22962 0.50961 0.27320 0.50601 0.22576 0.48909 0.19060 0.51578 0.25019 0.51389 0.24507 0.51539 0.25334 0.51534 0.25255 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 O N N C C C C C C C C C H H H H H H H H H H -0.235652 -0.255167 -0.426758 0.353673 -0.597769 0.314627 -0.497819 0.123956 -0.405090 -0.394945 -0.243937 -0.215200 0.233320 0.243451 0.259130 0.217195 0.268230 0.320309 0.234032 0.241041 0.231268 0.232104 0.00000 1.77408135e+00 -2.43082856e-01 -6.03814994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5093 -0.6179 -1.5347 4.8032 -83.0541 -62.4789 -70.3969 3.0096 4.2539 2.8610 -11.0774 9.4977 1.5798 3.0096 4.2539 2.8610 90.5345 24.7389 -0.1623 20.7684 -4.5644 -31.1685 -6.6405 5.3788 -3.6272 -3.0339 -1838.7036 -635.2929 -198.5802 34.3997 95.6127 -35.0605 2.8021 74.0977 -16.6546 -423.0133 -331.7747 -142.5908 -11.8567 30.3834 -2.7962 0 -532.9915928 7.111E-9 4.129E-5 -8.2358127,7.0613044,1.1745084,2.2375579,3.1626404,2.1271025 C01 [X(C9H10N2O1)] 1.7740814 -0.2430829 -0.603815 @ 0.000022624 -0.000010096 0.000044230 -0.000070163 -0.000052061 0.000045916 0.000038097 -0.000034641 -0.000077741 0.000038459 -0.000041262 0.000010790 0.000035029 0.000003813 0.000073745 -0.000086104 0.000047934 0.000035637 0.000004614 -0.000042309 -0.000169469 -0.000020704 0.000093941 0.000084589 0.000039744 0.000038270 -0.000032111 0.000051868 -0.000007756 -0.000010027 -0.000026625 -0.000046353 0.000010878 -0.000034734 0.000039972 0.000015079 -0.000000218 0.000002703 -0.000012081 -0.000003079 0.000011859 -0.000047421 0.000023194 -0.000004712 -0.000008933 0.000024730 0.000001525 0.000039957 -0.000001246 -0.000014409 -0.000057636 -0.000007928 0.000013798 0.000025556 -0.000007196 -0.000010979 0.000008203 -0.000019866 0.000004111 0.000004388 0.000002204 0.000003794 0.000009645 -0.000002700 0.000002858 0.000006806 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,5,7,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3CC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s3s7;s4;s6;s9;s10s11;s5;s5;s7;s7;s2;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000192746 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,10,5,7,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3CC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s3s7;s4;s6;s9;s10s11;s5;s5;s7;s7;s2;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31666.inp" -scrdir="/scratch/" chk=000192746-Freq.chk nprocshared=4 mem=7GB #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 000192746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000177 0.000053 0.008933 0.002100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.350449e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.4402849473 140 328 140 43 43 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 22 22 22 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,5,7,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3CC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s3s7;s4;s6;s9;s10s11;s5;s5;s7;s7;s2;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.470590 0.000000 2.316285 3.152831 0.000000 4.327477 2.552530 2.473657 0.000000 3.981776 1.487406 2.884809 1.526834 0.000000 3.663581 3.220936 1.429779 1.426315 2.545335 0.000000 2.468702 1.485127 2.492698 2.945355 2.511793 2.950060 0.000000 1.263750 2.526799 1.403575 3.111891 2.917136 2.537216 1.535907 0.000000 5.716710 3.618173 3.752845 1.414092 2.578271 2.440715 4.145680 4.482838 0.000000 4.710219 4.561802 2.459481 2.468193 3.853534 1.417316 4.170958 3.704795 2.819229 0.000000 6.441200 4.848336 4.259345 2.465010 3.876792 2.829647 5.085600 5.235723 1.413515 2.447716 0.000000 6.015915 5.231497 3.752084 2.847099 4.371167 2.450203 5.096748 4.918888 2.443913 1.411024 1.414475 0.000000 5.017480 2.104113 3.964483 2.171952 1.103832 3.452928 3.417199 3.996858 2.678082 4.626421 4.080831 4.873473 0.000000 3.640671 2.106233 2.730640 2.149696 1.108260 2.759873 2.909931 2.802220 3.305586 4.091378 4.482333 4.789649 1.777643 0.000000 2.545772 2.118274 3.371593 4.032313 3.421294 4.016314 1.102021 2.127455 5.199946 5.193136 6.151702 6.150363 4.213558 3.730287 0.000000 3.159243 2.178457 2.676097 2.890334 2.970845 2.781147 1.118115 2.140418 3.861669 3.734627 4.592712 4.543398 3.824206 3.591603 1.800089 0.000000 4.352867 1.028591 4.019127 3.014619 2.103737 3.872685 2.082126 3.412041 3.757680 5.096449 5.004483 5.568032 2.303515 2.947874 2.486937 2.434812 0.000000 2.472455 4.115175 1.025219 3.322535 3.779842 2.118548 3.399136 2.050554 4.509373 2.710623 4.824497 4.088019 4.831608 3.423709 4.148701 3.589848 5.018183 0.000000 6.409733 3.797967 4.637550 2.168677 2.783511 3.433684 4.633160 5.186399 1.097123 3.916237 2.177265 3.437690 2.432756 3.595158 5.608233 4.435421 3.724311 5.446527 0.000000 4.723452 5.293526 2.679869 3.458176 4.722170 2.179057 4.654809 3.932672 3.915608 1.096475 3.443119 2.180322 5.586307 4.824690 5.576464 4.213565 5.897016 2.563195 5.012656 0.000000 7.525971 5.732244 5.354458 3.453962 4.756004 3.924752 6.064507 6.310129 2.180639 3.440846 1.095112 2.181400 4.770763 5.404291 7.107241 5.525987 5.761488 5.903712 2.508957 4.349593 0.000000 6.871158 6.302909 4.630482 3.942463 5.466018 3.441030 6.080520 5.838773 3.439284 2.173290 2.181813 1.095399 5.949161 5.855238 7.104412 5.451943 6.617260 4.814536 4.346117 2.507034 2.516710 0.000000 C9H10N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,5,7,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3CC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s3s7;s4;s6;s9;s10s11;s5;s5;s7;s7;s2;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8241972 0.7391846 0.5688908 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= 4278 NPrTT= 22018 LenC2= 4101 LenP2D= 14708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.52D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.773193379538 -532.676092217960 0.097101161578 -532.904462243043 -0.228370025083 -532.951321172951 -0.046858929908 -532.989135930593 -0.037814757642 -532.991176468451 -0.002040537858 -532.991301092806 -0.000124624355 -532.991319289982 -0.000018197176 -532.991320791032 -0.000001501050 -532.991599946959 -0.000279155928 -532.991600527433 -0.000000580474 -532.991600330467 0.000000196966 -532.991600637256 -0.000000306789 -532.991600658448 -0.000000021192 -532.991600660106 -0.000000001658 -532.991600660522 -0.000000000415 -532.991600660530 -0.000000000009 -532.991600660527 0.000000000004 -532.991600661 18 5.303737665367e+02 -2.590438371342e+03 8.526327191970e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 3.51D+02 1.17D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 8.13D+01 2.45D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 2.88D-01 5.59D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.44D-04 9.69D-04. 43 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 2.26D-08 1.58D-05. 5 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 2.82D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 9.74D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.225 3.374 112.514 4.694 -0.877 63.915 303.660 17.322 220.320 18.853 -2.714 102.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT825.500S 2017-10-18T18:08:18.000+02:00 -18.74060 -14.04168 -13.99297 -10.00955 -9.96319 -9.93422 -9.93410 -9.92532 -9.92155 -9.92076 -9.91949 -9.91711 -0.95481 -0.86864 -0.82924 -0.78269 -0.70600 -0.68816 -0.65569 -0.61608 -0.57194 -0.54787 -0.52558 -0.49031 -0.46060 -0.44793 -0.42563 -0.41782 -0.40799 -0.40058 -0.38364 -0.35761 -0.35582 -0.34655 -0.33976 -0.32900 -0.32539 -0.31420 -0.26826 -0.23844 -0.21429 -0.20495 -0.17423 -0.05993 -0.05179 -0.02672 0.06284 0.06568 0.08350 0.08900 0.10307 0.11388 0.12287 0.13043 0.14330 0.14686 0.15275 0.15905 0.17076 0.17578 0.18730 0.19631 0.22106 0.22401 0.23595 0.25595 0.25923 0.27411 0.28848 0.30097 0.30524 0.33159 0.33339 0.34166 0.34736 0.35047 0.35352 0.35885 0.37447 0.38798 0.39436 0.40141 0.41239 0.41603 0.42695 0.43812 0.46756 0.47539 0.48963 0.50161 0.52211 0.55793 0.56441 0.58474 0.61036 0.62477 0.64149 0.66067 0.66120 0.68099 0.71135 0.71869 0.77102 0.80142 0.83497 0.85148 0.86768 0.88538 0.90625 0.92673 0.95287 0.95466 0.98627 0.99400 1.03444 1.07651 1.08803 1.11273 1.12994 1.16111 1.18864 1.23973 1.27371 1.31169 1.42175 1.46372 1.56216 1.65808 22.28181 22.42883 22.52722 22.56442 22.59432 22.61934 22.65206 22.67117 22.76812 31.49060 31.50179 41.54298 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 O N N C C C C C C C C C H H H H H H H H H H -0.235631 -0.255081 -0.426782 0.353630 -0.597702 0.314737 -0.497872 0.123888 -0.405142 -0.394937 -0.243938 -0.215224 0.233297 0.243462 0.259133 0.217210 0.268211 0.320319 0.234039 0.241020 0.231257 0.232108 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.235631 0.013129 -0.106463 0.353630 -0.120944 0.314737 -0.021530 0.123888 -0.171103 -0.153917 -0.012681 0.016884 0.00000 1.81134192e+00 3.48179367e-01 4.11272192e-01 1.55225151e+02 3.37380066e+00 1.12513549e+02 4.69372373e+00 -8.77353585e-01 6.39152685e+01 -14.7713 -1.8812 -0.0009 -0.0007 -0.0004 5.6085 84.5497 109.4453 143.0075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.5357 109.4419 142.9698 191.0758 309.2543 323.2854 340.9193 364.2728 428.6729 457.0051 499.5330 532.8148 565.4918 608.2297 628.7533 646.9877 692.5078 733.6343 762.4439 799.7347 844.1387 864.0704 898.9224 908.6581 946.3095 983.8777 994.6039 1005.5395 1040.9692 1114.2967 1141.5104 1173.4342 1181.8766 1198.3401 1228.2726 1240.3329 1289.3134 1316.8276 1344.3777 1346.1480 1370.4251 1408.5968 1454.2587 1457.2689 1459.1216 1472.7853 1484.0080 1589.6757 1611.3584 1632.6685 2871.1583 2977.9194 3063.7303 3073.5822 3119.7642 3127.7232 3144.8338 3165.7827 3447.8809 3504.5415 5.5278 3.8129 4.2142 2.5930 2.7087 3.9847 5.5656 4.9573 2.5278 4.0990 3.7894 3.0775 1.9802 3.3186 3.3797 1.8121 2.7211 3.0870 1.6181 2.9657 5.0597 1.5628 3.5434 2.1613 1.4073 1.3277 1.9648 2.1719 2.1568 1.7403 5.0197 1.0587 1.5211 2.0636 1.8043 1.3055 1.5409 2.4875 1.2687 1.4399 2.9023 2.2801 1.5777 1.7342 1.1686 1.1229 2.2878 6.9295 6.4146 5.7517 1.0705 1.0660 1.0968 1.0892 1.0877 1.0886 1.0933 1.1006 1.0753 1.0756 0.0233 0.0269 0.0508 0.0558 0.1526 0.2454 0.3811 0.3876 0.2737 0.5044 0.5571 0.5148 0.3731 0.7233 0.7872 0.4469 0.7689 0.9789 0.5542 1.1176 2.1242 0.6875 1.6870 1.0514 0.7425 0.7572 1.1452 1.2939 1.3770 1.2731 3.8538 0.8589 1.2518 1.7459 1.6038 1.1833 1.5092 2.5414 1.3510 1.5373 3.2115 2.6655 1.9659 2.1698 1.4658 1.4351 2.9686 10.3174 9.8131 9.0332 5.1991 5.5698 6.0657 6.0623 6.2372 6.2744 6.3705 6.4987 7.5318 7.7832 2.1884 2.2830 0.6143 4.4687 2.6138 9.5435 1.8164 1.2467 23.0245 9.4344 11.1345 15.5010 67.1576 69.6545 10.0392 72.4319 24.5337 21.0677 78.4734 13.7443 3.0991 0.4250 4.6401 1.8985 2.6484 0.0229 22.8763 0.7775 10.2873 15.1436 17.0604 0.9248 12.8503 30.2962 8.2678 9.3184 2.8554 154.2090 8.4112 46.4922 3.1398 2.1525 2.5847 30.5157 14.1247 12.8114 46.3739 26.2875 37.7007 386.4614 71.3671 33.4951 19.7543 17.3322 9.6919 2.9216 22.1971 25.0868 0.4327 22.6887 8 7 7 6 6 6 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