Gaussian 09 GINC-KIMIK2030 CBGUSER 000187972 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 190.08929999999992 0 1 AuxInfo=1/0/N:12,10,9,7,14,11,8,13,6,5,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.1,14.1/rA:23OOOO1O1NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s2s9;s10;s3s4s8;s5s11s12;s7;s7;s8;s9;s10;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22158.inp" -scrdir="/scratch/" chk=000187972.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 000187972 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 8 21 11 22 13 23 13 14 7 9 10 8 15 16 13 17 11 18 12 19 14 14 20 1.4266 0.9921 1.3662 1.0158 1.3681 1.0001 1.2047 1.2224 1.478 1.4124 1.3901 1.5433 1.1185 1.1201 1.5315 1.1201 1.3625 1.0904 1.3665 1.1013 1.4978 1.4444 1.0894 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 8 11 13 7 7 9 6 6 6 8 8 15 1 1 1 7 7 13 6 6 11 6 6 12 2 2 9 10 10 14 3 3 4 5 5 11 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 22 23 9 10 10 8 15 16 15 16 16 7 13 17 13 17 17 11 18 18 12 19 19 9 14 14 14 20 20 4 8 8 11 12 12 111.1441 108.6736 112.9618 119.2357 119.9741 120.6518 110.8625 110.4684 109.6981 110.229 108.7864 106.6917 104.3634 108.5229 109.4529 113.1505 112.397 108.7789 118.8419 118.5863 122.5649 121.5354 116.3454 122.1187 118.7603 118.0321 123.2074 122.2294 121.1066 116.6639 121.7067 111.0816 127.1886 118.8653 127.6442 113.4902 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 21 21 21 22 22 23 23 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 15 15 15 16 16 16 1 1 7 7 17 17 6 6 18 18 6 6 19 19 2 2 9 9 10 10 20 20 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 11 11 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 7 13 17 9 14 4 8 8 15 16 8 15 16 11 18 11 18 12 19 12 19 1 13 17 1 13 17 1 13 17 3 4 3 4 3 4 2 14 2 14 14 20 14 20 5 12 5 12 5 11 5 11 168.8572 47.9399 -70.6405 179.5969 -0.5637 -0.0232 178.3492 106.0076 -16.4872 -133.8268 -69.7447 167.7606 50.421 -178.0313 2.8936 -2.3086 178.6163 178.16 -1.591 2.4688 -177.2822 84.2817 -157.9339 -34.2312 -153.0845 -35.3002 88.4025 -36.4255 81.3588 -154.9385 151.3713 -30.3668 36.0439 -145.6943 -89.6232 88.6387 -179.3135 0.856 -0.2772 179.8923 -1.0942 178.9586 178.6424 -1.3049 0.4002 -179.4012 -179.7681 0.4305 179.8907 -0.329 -0.1599 179.6204 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-06 121 138 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= 5253 NPrTT= 27349 LenC2= 4763 LenP2D= 16413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.16D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00188 0.00337 0.00571 0.01248 0.01405 0.01736 0.01889 0.02006 0.02063 0.02120 0.02189 0.02229 0.02573 0.03734 0.04710 0.05279 0.05466 0.05580 0.05987 0.08420 0.09222 0.12566 0.14418 0.15373 0.16007 0.16046 0.16067 0.16740 0.18834 0.19568 0.20807 0.22190 0.22630 0.23608 0.24565 0.25072 0.25143 0.25584 0.26855 0.28370 0.30651 0.31358 0.31545 0.32009 0.32101 0.33773 0.34766 0.34887 0.35166 0.36498 0.41607 0.42507 0.43903 0.45844 0.47735 0.49097 0.49808 0.50632 0.51677 0.53662 0.71392 0.95933 RFO step: Lambda=-8.36480113D-08. 1 2 3 0.00276229 0.00000448 0.00000000 0.00000231 0.00000022 0.00000022 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 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 2.74607 1.88363 2.60923 1.91680 2.61959 1.88121 2.36584 2.44898 2.78714 2.65260 2.61941 2.93858 2.08295 2.08567 2.89014 2.09573 2.60696 2.06269 2.62426 2.06269 2.79369 2.73000 2.06439 1.89245 1.80994 1.93347 2.07783 2.10301 2.10032 1.95305 1.89767 1.90914 1.91039 1.89088 1.90217 1.90739 1.91696 1.91491 1.95072 1.89382 1.87958 2.08874 2.05228 2.14200 2.12625 2.01656 2.14006 2.14800 2.00184 2.13332 2.11081 2.09025 2.08212 2.16599 1.95953 2.15765 2.04643 2.22998 2.00677 2.22983 0.08398 -1.97888 3.13359 0.00006 -0.02558 3.10953 1.67225 -0.44000 -2.51542 -1.40110 2.76983 0.69441 -3.08990 0.07102 -0.01645 -3.13871 3.09397 -0.02099 0.02150 -3.09346 1.21108 -2.94649 -0.87645 -2.96723 -0.84162 1.22842 -0.89508 1.23053 -2.98261 3.12418 -0.02385 1.00408 -2.14395 -1.07440 2.06075 -3.12936 0.00357 -0.00814 3.12480 -0.01315 3.13460 3.09991 -0.03552 -0.00064 3.13795 -3.13424 0.00435 3.13849 0.00028 -0.00923 3.13573 -0.00003 0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00019 -0.00012 -0.00012 0.00018 0.00008 -0.00001 -0.00018 0.00010 0.00006 0.00004 -0.00001 -0.00009 -0.00003 0.00002 0.00017 0.00004 0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00009 -0.00001 0.00021 -0.00010 0.00006 0.00009 -0.00010 0.00005 0.00013 -0.00002 0.00004 -0.00009 0.00001 -0.00008 -0.00020 -0.00004 0.00030 0.00003 0.00002 -0.00009 -0.00003 -0.00004 0.00007 -0.00002 -0.00005 0.00007 0.00016 -0.00009 -0.00007 -0.00003 0.00004 -0.00002 0.00003 -0.00010 0.00007 -0.00016 0.00007 0.00009 0.00303 0.00316 0.00312 -0.00001 -0.00004 0.00030 -0.00030 0.00222 0.00227 0.00235 0.00161 0.00165 0.00173 -0.00055 -0.00080 0.00006 -0.00019 0.00054 0.00064 -0.00009 0.00001 0.00052 0.00034 0.00026 0.00052 0.00034 0.00026 0.00038 0.00021 0.00012 -0.00149 -0.00209 -0.00122 -0.00183 -0.00120 -0.00181 -0.00012 -0.00008 0.00014 0.00018 0.00013 0.00011 0.00002 0.00000 0.00002 0.00015 -0.00001 0.00012 0.00001 -0.00014 0.00003 -0.00012 0.00003 0.00008 -0.00002 0.00002 0.00002 0.00003 -0.00002 0.00002 0.00011 -0.00001 0.00004 0.00005 -0.00002 0.00002 0.00011 0.00004 -0.00005 0.00000 0.00002 -0.00002 0.00008 -0.00006 -0.00001 -0.00002 -0.00021 0.00000 0.00001 0.00001 0.00002 0.00012 -0.00017 0.00016 -0.00014 -0.00007 0.00010 0.00038 -0.00006 -0.00007 0.00016 -0.00007 -0.00036 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00009 -0.00006 -0.00004 -0.00005 -0.00004 0.00009 0.00002 0.00009 -0.00011 -0.00003 -0.00003 0.00007 0.00031 -0.00010 0.00041 -0.00020 -0.00018 -0.00031 -0.00033 0.00215 0.00237 0.00225 0.00138 0.00160 0.00149 -0.00056 -0.00053 0.00020 0.00023 0.00049 0.00041 -0.00029 -0.00036 0.00106 0.00135 0.00097 0.00082 0.00111 0.00073 0.00082 0.00112 0.00073 0.00090 0.00088 0.00035 0.00033 0.00056 0.00055 0.00019 0.00017 0.00016 0.00014 -0.00001 -0.00003 0.00008 0.00005 0.00007 -0.00045 0.00009 -0.00043 -0.00024 0.00034 -0.00022 0.00037 -0.00017 -0.00004 -0.00014 0.00020 0.00010 0.00001 -0.00020 0.00012 0.00017 0.00002 0.00002 -0.00004 -0.00005 0.00004 0.00027 0.00008 -0.00002 -0.00001 0.00004 -0.00002 0.00011 -0.00015 -0.00001 0.00019 -0.00032 0.00006 0.00010 -0.00009 0.00007 0.00025 -0.00019 0.00020 -0.00023 -0.00005 0.00003 0.00018 -0.00010 0.00023 0.00019 -0.00005 -0.00044 -0.00003 -0.00008 0.00011 -0.00001 -0.00005 0.00006 0.00025 -0.00015 -0.00010 -0.00008 0.00001 0.00008 0.00005 -0.00001 -0.00004 -0.00019 0.00003 0.00016 0.00335 0.00306 0.00353 -0.00021 -0.00022 -0.00001 -0.00063 0.00437 0.00463 0.00460 0.00299 0.00325 0.00322 -0.00111 -0.00133 0.00026 0.00004 0.00103 0.00105 -0.00037 -0.00035 0.00157 0.00169 0.00122 0.00133 0.00146 0.00099 0.00120 0.00132 0.00086 -0.00059 -0.00121 -0.00088 -0.00150 -0.00064 -0.00126 0.00007 0.00009 0.00030 0.00031 0.00013 0.00008 0.00010 0.00005 0.00009 -0.00030 0.00008 -0.00031 -0.00023 0.00021 -0.00018 0.00025 2.74590 1.88359 2.60909 1.91700 2.61969 1.88122 2.36564 2.44910 2.78731 2.65262 2.61943 2.93854 2.08291 2.08571 2.89041 2.09582 2.60694 2.06268 2.62430 2.06268 2.79380 2.72984 2.06438 1.89264 1.80963 1.93353 2.07793 2.10291 2.10039 1.95330 1.89748 1.90934 1.91015 1.89083 1.90220 1.90757 1.91686 1.91514 1.95090 1.89377 1.87914 2.08871 2.05221 2.14210 2.12624 2.01651 2.14012 2.14825 2.00169 2.13321 2.11072 2.09025 2.08219 2.16604 1.95951 2.15761 2.04623 2.23002 2.00693 2.23317 0.08704 -1.97535 3.13339 -0.00016 -0.02559 3.10890 1.67662 -0.43537 -2.51082 -1.39811 2.77309 0.69763 -3.09101 0.06969 -0.01618 -3.13866 3.09499 -0.01994 0.02113 -3.09381 1.21266 -2.94480 -0.87523 -2.96590 -0.84016 1.22940 -0.89387 1.23186 -2.98176 3.12359 -0.02506 1.00321 -2.14544 -1.07504 2.05949 -3.12929 0.00366 -0.00783 3.12511 -0.01302 3.13468 3.10001 -0.03547 -0.00055 3.13766 -3.13417 0.00404 3.13826 0.00048 -0.00942 3.13599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000019 0.009136 0.002762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.199987e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 8 21 11 22 13 23 13 14 7 9 10 8 15 16 13 17 11 18 12 19 14 14 20 1.4532 0.9968 1.3807 1.0143 1.3862 0.9955 1.2519 1.2959 1.4749 1.4037 1.3861 1.555 1.1023 1.1037 1.5294 1.109 1.3795 1.0915 1.3887 1.0915 1.4784 1.4447 1.0924 -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|-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 8 11 13 7 7 9 6 6 6 8 8 15 1 1 1 7 7 13 6 6 11 6 6 12 2 2 9 10 10 14 3 3 4 5 5 11 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 22 23 9 10 10 8 15 16 15 16 16 7 13 17 13 17 17 11 18 18 12 19 19 9 14 14 14 20 20 4 8 8 11 12 12 108.4292 103.702 110.7799 119.0506 120.4935 120.3394 111.9014 108.7284 109.3859 109.4571 108.3393 108.9864 109.2855 109.8335 109.7164 111.7679 108.508 107.6922 119.6758 117.5871 122.7273 121.8252 115.5401 122.6162 123.0715 114.6968 122.23 120.9403 119.7622 119.2965 124.102 112.2726 123.6243 117.2516 127.7686 114.9795 -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 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 21 21 21 22 22 23 23 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 15 15 15 16 16 16 1 1 7 7 17 17 6 6 18 18 6 6 19 19 2 2 9 9 10 10 20 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 11 11 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 7 13 17 9 14 4 8 8 15 16 8 15 16 11 18 11 18 12 19 12 19 1 13 17 1 13 17 1 13 17 3 4 3 4 3 4 2 14 2 14 14 20 14 20 5 12 5 12 5 11 5 127.7598 4.8118 -113.3813 179.5417 0.0037 -1.4658 178.1632 95.8129 -25.2102 -144.1232 -80.277 158.6998 39.7869 -177.0385 4.0693 -0.9423 -179.8346 177.2713 -1.2028 1.2319 -177.2421 69.39 -168.8215 -50.2171 -170.0098 -48.2212 70.3831 -51.2842 70.5044 -170.8912 179.0023 -1.3667 57.5298 -122.8391 -61.5587 118.0723 -179.2991 0.2047 -0.4661 179.0377 -0.7535 179.5996 177.6119 -2.035 -0.0366 179.7916 -179.5789 0.2492 179.8225 0.0158 -0.5289 -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 0 190.08929999999992 AuxInfo=1/0/N:12,10,9,7,14,11,8,13,6,5,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.1,14.1/rA:23OOOO1O1NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s2s9;s10;s3s4s8;s5s11s12;s7;s7;s8;s9;s10;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502692 0.000000 3.553176 6.565811 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|23 H 1S|2S 1.13230 0.85952 0.94155 0.91024 1.22539 0.99814 1.23752 0.43373 0.26845 0.44468 1.13227 0.85948 0.94561 0.89751 1.04370 1.13452 1.28694 0.25272 0.37542 0.50211 1.13230 0.85945 0.95037 0.87242 1.15273 1.08153 1.23394 0.37713 0.28967 0.47040 1.13247 0.85920 0.97630 0.83048 1.13498 1.22111 1.05135 0.24356 0.39703 0.34837 1.13241 0.85929 0.96565 0.84659 1.06900 1.30451 1.04284 0.21908 0.45963 0.37441 1.15916 0.83115 0.82668 0.68705 0.97365 0.98444 1.13098 0.09312 0.03940 0.38238 1.17430 0.81420 0.73358 0.66962 0.76039 0.98983 0.88961 0.03534 0.24341 0.11110 1.17440 0.81407 0.74913 0.55623 0.89192 0.73402 0.94605 0.06453 -0.00971 0.18022 1.17427 0.81418 0.75032 0.47229 0.90750 0.86048 0.86133 0.07965 0.10395 0.25247 1.17437 0.81417 0.76339 0.45397 0.95392 0.84912 0.79663 0.02030 0.06128 0.21324 1.17437 0.81394 0.76987 0.34695 0.89967 0.83379 0.82727 -0.02302 0.03282 0.19665 1.17428 0.81410 0.74553 0.53578 0.90579 0.93629 0.81522 -0.00855 0.15795 0.25715 1.17459 0.81390 0.81328 0.20592 0.93234 0.79404 0.74125 0.11232 0.12790 0.14401 1.17442 0.81398 0.78537 0.24710 0.87416 0.92306 0.76316 0.08147 0.05104 0.17844 0.50156 0.24121 0.50173 0.23986 0.50441 0.22611 0.50987 0.22288 0.50626 0.20984 0.51083 0.24004 0.47679 0.15064 0.45551 0.16414 0.46447 0.13913 6.4051 -1.0776 0.7526 6.5385 -96.3927 -77.4784 -79.5753 -6.3144 0.4745 -1.2014 -11.9106 7.0037 4.9069 -6.3144 0.4745 -1.2014 76.1401 25.1775 -2.4736 23.3867 -57.4709 25.3904 7.8423 5.3917 -3.0963 -11.1868 -4003.1985 -686.1190 -183.2306 -101.6428 98.2776 -99.3054 8.9175 30.2380 24.9121 -588.4939 -638.6424 -146.1391 2.9681 7.5165 1.6126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:12,10,9,7,14,11,8,13,6,5,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.1,14.1/rA:23OOOO1O1NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s2s9;s10;s3s4s8;s5s11s12;s7;s7;s8;s9;s10;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.302746 0.000000 3.675885 6.818382 0.000000 2.735156 8.057394 2.331320 0.000000 6.394271 2.650643 8.162571 8.761170 0.000000 3.019171 3.693985 4.233532 4.843175 4.154766 0.000000 2.454064 4.907459 2.943918 3.555474 5.628109 1.474890 0.000000 1.453156 5.658268 2.422343 2.454986 6.335514 2.510859 1.555030 0.000000 4.143558 2.426611 4.665746 5.756351 3.641445 1.403695 2.481181 3.381526 0.000000 3.113205 4.166097 5.333223 5.441355 3.691213 1.386132 2.484245 3.245688 2.420198 0.000000 5.071528 1.380745 6.008689 6.991513 2.370560 2.406439 3.747242 4.554756 1.379544 2.786931 0.000000 4.277210 3.698359 6.566495 6.747123 2.461669 2.424868 3.771199 4.474190 2.827764 1.388699 2.465027 0.000000 2.441067 6.903957 1.386225 1.251948 7.815336 3.852923 2.553646 1.529394 4.621195 4.673020 5.899144 5.958738 0.000000 5.197965 2.407846 6.929432 7.505991 1.295943 2.863109 4.336935 5.086503 2.502809 2.465450 1.478358 1.444651 6.558039 0.000000 3.396987 4.880875 2.537598 3.844273 6.065284 2.105761 1.102252 2.185170 2.565104 3.354340 3.932675 4.515601 2.706924 4.817415 0.000000 2.618478 5.706136 3.416795 3.584674 6.119760 2.115200 1.103689 2.171699 3.320358 2.659791 4.474631 4.020379 2.867054 4.834241 1.795739 0.000000 2.104507 5.144515 2.681740 3.129174 6.040637 2.678584 2.177821 1.109015 3.131031 3.518677 4.201264 4.523699 2.144732 4.872785 2.573786 3.075920 0.000000 4.540365 2.733584 4.165531 5.657139 4.541326 2.140299 2.646208 3.471335 1.091527 3.389746 2.173195 3.917855 4.436026 3.508643 2.285102 3.589576 3.121094 0.000000 2.676316 5.255372 5.352007 5.032112 4.625842 2.101771 2.620915 3.184751 3.377023 1.091530 3.875274 2.180365 4.483577 3.471942 3.641813 2.418607 3.726263 4.237997 0.000000 4.775842 4.593447 7.444978 7.367821 2.773882 3.406756 4.634979 5.238250 3.919941 2.151282 3.469155 1.092426 6.709201 2.196567 5.466436 4.717810 5.359693 5.009550 2.519711 0.000000 0.996774 7.270942 3.715119 2.153388 7.379014 3.946790 3.155213 2.005252 5.076744 4.045035 6.054801 5.223320 2.341756 6.188760 3.987232 3.143229 2.712508 5.381435 3.470402 5.647327 0.000000 6.844105 1.014329 7.718684 8.808016 1.993163 4.299688 5.635183 6.369373 3.197020 4.479389 1.897053 3.701343 7.699291 2.267085 5.729878 6.359589 5.873267 3.681304 5.559208 4.415158 7.832000 0.000000 4.408721 7.767827 0.995494 2.443758 9.157325 5.204396 3.865144 3.298567 5.644618 6.274491 6.991763 7.534311 1.972765 7.922617 3.429155 4.193018 3.584064 5.096952 6.218495 8.390769 4.259123 8.683846 0.000000 1.6990118 0.3118337 0.2760125 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= 153 153 153 153 153 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 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 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= 5253 NPrTT= 27349 LenC2= 4746 LenP2D= 16362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.19D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -739.897329212100 -739.838351745390 0.058977466710 -739.656113180132 0.182238565259 -739.830736463909 -0.174623283777 -740.170822047643 -0.340085583734 -740.202302242489 -0.031480194846 -740.214270680236 -0.011968437747 -740.216203771755 -0.001933091520 -740.216308927565 -0.000105155809 -740.216361102165 -0.000052174601 -740.216365495089 -0.000004392923 -740.216368383382 -0.000002888294 -740.216303183231 0.000065200151 -740.216303003617 0.000000179614 -740.216303407399 -0.000000403782 -740.216303512986 -0.000000105588 -740.216303539362 -0.000000026376 -740.216303541159 -0.000000001797 -740.216303541253 -0.000000000093 -740.216303541273 -0.000000000021 -740.216303541279 -0.000000000005 -740.216303541 21 7.375379303726e+02 -3.494012259982e+03 1.136656105763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51994533e+00 -4.23965106e-01 2.96084946e-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 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003911373 0.028032634 -0.004221152 -0.024587489 -0.010059839 -0.005523553 -0.002115874 -0.026409667 0.012777494 0.053372684 0.038579577 -0.027129560 -0.089125519 0.001302873 -0.021562967 0.003095265 -0.004863114 0.001342209 -0.000591682 -0.010318740 0.007800816 0.000684506 -0.004794666 0.002303315 0.015828121 0.013667131 0.004541989 0.018240371 0.000216715 0.007076452 -0.004482497 0.008563501 -0.001857717 -0.015436500 0.005394092 -0.004419269 -0.043991184 -0.026502423 0.015508213 0.081340431 -0.015623877 0.020317678 -0.006282956 0.009368746 -0.006022363 -0.000650963 -0.003641708 -0.009641870 0.001090697 -0.006266314 0.007415040 0.001667189 0.000523253 0.000630550 -0.001715197 -0.006793425 0.000182730 0.001457432 0.003769920 -0.000022190 0.000055967 -0.000171281 0.000084418 0.011694429 0.001706175 0.002624511 -0.003458603 0.004320438 -0.002204774 0.089125519 0.020190187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.233514063173 -740.233540025780 -0.000025962607 -740.233539356904 0.000000668876 -740.233540203804 -0.000000846900 -740.233540271987 -0.000000068183 -740.233540286592 -0.000000014605 -740.233540289900 -0.000000003308 -740.233540290023 -0.000000000123 -740.233540290028 -0.000000000005 -740.233540290058 -0.000000000030 -740.233540290 10 7.370093773185e+02 -3.480257302592e+03 1.129902919316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.861306 -18.818856 -18.793013 -18.784290 -18.726615 -14.086251 -10.084932 -10.009912 -9.982973 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|23 H 1S|2S 1.13233 0.85949 0.94370 0.91547 1.11951 1.00091 1.32488 0.36008 0.28492 0.51377 1.13231 0.85943 0.94923 0.90191 1.03970 1.13851 1.27474 0.25095 0.37823 0.49827 1.13235 0.85939 0.95398 0.88304 1.12497 1.08399 1.24253 0.33751 0.30364 0.48278 1.13256 0.85913 0.97884 0.85646 1.15666 1.17294 1.03918 0.29131 0.36420 0.37802 1.13254 0.85919 0.96878 0.88345 1.02184 1.29253 1.04842 0.24880 0.47941 0.39989 1.15916 0.83114 0.82932 0.67904 0.97226 0.99146 1.12766 0.08406 0.02916 0.38444 1.17431 0.81421 0.73744 0.64758 0.76307 0.98881 0.89339 0.03242 0.24883 0.10927 1.17440 0.81407 0.74683 0.54971 0.87913 0.77185 0.91667 0.05349 0.04283 0.15425 1.17426 0.81422 0.74947 0.47207 0.90681 0.86122 0.85963 0.07910 0.09842 0.25634 1.17439 0.81420 0.76676 0.44655 0.94741 0.84645 0.79668 0.02905 0.05149 0.22005 1.17438 0.81398 0.76881 0.34398 0.89660 0.83940 0.81856 -0.02590 0.03396 0.19595 1.17431 0.81412 0.74650 0.54425 0.89551 0.93907 0.80519 -0.00757 0.15004 0.25436 1.17466 0.81394 0.81118 0.23798 0.92602 0.78399 0.72123 0.11661 0.10137 0.16903 1.17448 0.81401 0.78264 0.28429 0.85399 0.92072 0.75368 0.06262 0.02996 0.19346 0.51017 0.23346 0.51015 0.24137 0.50673 0.21847 0.50998 0.22741 0.51202 0.22391 0.50862 0.23988 0.47022 0.15179 0.45324 0.17012 0.46740 0.13218 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 O O O N C C C C C C C C H H H H H H H H H -0.455064 -0.423277 -0.404175 -0.229292 -0.334846 -0.087712 -0.409310 -0.103226 -0.271549 -0.093051 0.140287 -0.315788 0.143993 0.130147 0.256365 0.248474 0.274800 0.262609 0.264068 0.251503 0.377985 0.376645 0.400415 0.00000 3.05913302e+00 -4.26455608e-01 8.30115237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7755 -1.0839 2.1099 8.1293 -95.7085 -79.2173 -81.3199 -9.0312 1.1645 1.5558 -10.2933 6.1979 4.0953 -9.0312 1.1645 1.5558 128.6957 31.0193 2.4794 23.3907 -57.4772 21.4781 9.4126 0.8871 5.0954 -5.4364 -4047.6160 -671.0234 -197.8381 -180.7920 56.0264 -92.2675 14.0474 28.3083 24.4476 -641.8046 -644.6146 -148.7859 5.1661 11.4821 -3.4030 0 -740.2335403 4.41E-9 3.349E-5 -7.6527869,4.6080068,3.0447801,-6.7144445,0.8658054,1.1567143 C01 [X(C8H9N1O5)] 3.059133 -0.4264556 0.8301152 @ 0.000017579 -0.000042938 0.000000475 0.000027332 0.000010897 0.000004661 -0.000015758 -0.000017818 0.000006791 -0.000058410 -0.000014705 0.000001493 -0.000028272 -0.000013999 0.000015638 -0.000032542 -0.000010088 -0.000026425 0.000004304 -0.000013386 0.000050863 -0.000048849 0.000121288 0.000018900 -0.000039054 0.000013849 0.000011038 0.000023418 -0.000010705 0.000005176 0.000019325 -0.000110504 0.000019811 -0.000070717 -0.000003181 -0.000003248 0.000093548 0.000012173 -0.000021578 0.000066243 0.000077521 -0.000031687 -0.000006818 -0.000008615 -0.000027841 0.000010828 0.000000877 0.000001802 0.000020338 -0.000030378 -0.000007744 0.000015140 0.000006133 -0.000005756 -0.000009370 -0.000007603 0.000003891 0.000008093 0.000000288 0.000009825 0.000020820 0.000013060 -0.000002287 -0.000022296 0.000031433 -0.000013678 0.000005116 -0.000003600 -0.000010121 190.08929999999992 AuxInfo=1/0/N:12,10,9,7,14,11,8,13,6,5,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.1,14.1/rA:23OOOO1O1NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s2s9;s10;s3s4s8;s5s11s12;s7;s7;s8;s9;s10;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000187972 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:12,10,9,7,14,11,8,13,6,5,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.1,14.1/rA:23OOOO1O1NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s2s9;s10;s3s4s8;s5s11s12;s7;s7;s8;s9;s10;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22866.inp" -scrdir="/scratch/" chk=000187972-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 000187972 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 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 0.000045 0.051354 0.017980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.598165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.1114377617 158 372 158 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 0 190.08929999999992 AuxInfo=1/0/N:12,10,9,7,14,11,8,13,6,5,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.1,14.1/rA:23OOOO1O1NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s2s9;s10;s3s4s8;s5s11s12;s7;s7;s8;s9;s10;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.302746 0.000000 3.675884 6.818382 0.000000 2.735156 8.057395 2.331320 0.000000 6.394271 2.650642 8.162571 8.761170 0.000000 3.019172 3.693985 4.233533 4.843175 4.154766 0.000000 2.454064 4.907460 2.943917 3.555474 5.628109 1.474890 0.000000 1.453155 5.658269 2.422343 2.454986 6.335514 2.510860 1.555030 0.000000 4.143559 2.426611 4.665746 5.756351 3.641445 1.403695 2.481181 3.381527 0.000000 3.113205 4.166097 5.333223 5.441355 3.691213 1.386132 2.484245 3.245688 2.420199 0.000000 5.071528 1.380745 6.008689 6.991513 2.370561 2.406439 3.747243 4.554757 1.379543 2.786931 0.000000 4.277211 3.698359 6.566495 6.747123 2.461670 2.424867 3.771200 4.474190 2.827764 1.388699 2.465028 0.000000 2.441067 6.903957 1.386225 1.251948 7.815336 3.852923 2.553645 1.529394 4.621195 4.673020 5.899144 5.958738 0.000000 5.197965 2.407846 6.929432 7.505992 1.295943 2.863109 4.336936 5.086503 2.502809 2.465451 1.478359 1.444652 6.558039 0.000000 3.396987 4.880875 2.537598 3.844274 6.065284 2.105760 1.102252 2.185171 2.565104 3.354340 3.932674 4.515600 2.706924 4.817414 0.000000 2.618479 5.706136 3.416795 3.584674 6.119760 2.115200 1.103689 2.171699 3.320359 2.659791 4.474631 4.020380 2.867054 4.834242 1.795739 0.000000 2.104507 5.144515 2.681740 3.129175 6.040637 2.678584 2.177822 1.109015 3.131030 3.518677 4.201263 4.523699 2.144732 4.872785 2.573786 3.075920 0.000000 4.540365 2.733584 4.165531 5.657139 4.541326 2.140299 2.646209 3.471336 1.091527 3.389746 2.173194 3.917855 4.436026 3.508643 2.285102 3.589576 3.121094 0.000000 2.676316 5.255372 5.352007 5.032112 4.625842 2.101771 2.620915 3.184750 3.377023 1.091530 3.875274 2.180365 4.483577 3.471942 3.641813 2.418607 3.726263 4.237997 0.000000 4.775842 4.593448 7.444977 7.367821 2.773883 3.406756 4.634979 5.238250 3.919942 2.151282 3.469156 1.092426 6.709200 2.196568 5.466436 4.717810 5.359692 5.009550 2.519710 0.000000 0.996774 7.270942 3.715119 2.153388 7.379015 3.946791 3.155213 2.005252 5.076745 4.045035 6.054802 5.223321 2.341756 6.188761 3.987232 3.143229 2.712509 5.381436 3.470402 5.647327 0.000000 6.844105 1.014328 7.718684 8.808016 1.993162 4.299687 5.635183 6.369373 3.197020 4.479389 1.897053 3.701343 7.699291 2.267084 5.729878 6.359589 5.873266 3.681304 5.559207 4.415159 7.832000 0.000000 4.408721 7.767827 0.995494 2.443758 9.157325 5.204396 3.865143 3.298567 5.644618 6.274491 6.991762 7.534310 1.972764 7.922617 3.429155 4.193017 3.584064 5.096952 6.218494 8.390769 4.259123 8.683846 0.000000 C8H9NO5 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 0 190.08929999999992 AuxInfo=1/0/N:12,10,9,7,14,11,8,13,6,5,2,1,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.1,14.1/rA:23OOOO1O1NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s1s7;s6;s6;s2s9;s10;s3s4s8;s5s11s12;s7;s7;s8;s9;s10;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6990117 0.3118336 0.2760125 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= 5253 NPrTT= 27349 LenC2= 4746 LenP2D= 16362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.19D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -739.910934025251 -739.846166533779 0.064767491473 -739.682793843651 0.163372690127 -739.783766452552 -0.100972608901 -740.198471056324 -0.414704603772 -740.224309793275 -0.025838736951 -740.232311226761 -0.008001433486 -740.233378256776 -0.001067030014 -740.233422062088 -0.000043805312 -740.233454780516 -0.000032718429 -740.233456626722 -0.000001846206 -740.233522397641 -0.000065770919 -740.233518614311 0.000003783331 -740.233522869693 -0.000004255382 -740.233522903477 -0.000000033785 -740.233522954541 -0.000000051064 -740.233522961601 -0.000000007059 -740.233522962235 -0.000000000634 -740.233522962246 -0.000000000011 -740.233522962271 -0.000000000026 -740.233522962 20 7.370094962666e+02 -3.480257475554e+03 1.129903018564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 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= 7.66D-15 1.39D-09 XBig12= 5.50D+02 1.51D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 3.59D+02 4.43D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 1.26D+00 9.78D-02. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 1.16D-03 3.45D-03. 56 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 2.01D-07 3.99D-05. 10 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 2.74D-11 4.85D-07. 1 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 2.88D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.947 -1.210 111.536 -13.911 -1.395 59.586 374.505 0.776 227.036 -52.455 -1.596 98.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.700S 2017-10-26T08:02:04.000+02:00 -18.86130 -18.81885 -18.79302 -18.78429 -18.72661 -14.08625 -10.08493 -10.00991 -9.98297 -9.96859 -9.96755 -9.96081 -9.95512 -9.91136 -1.06909 -0.99381 -0.97579 -0.96570 -0.92599 -0.90643 -0.76407 -0.71851 -0.71469 -0.65192 -0.59778 -0.59075 -0.56887 -0.52653 -0.50799 -0.49046 -0.47698 -0.46151 -0.45370 -0.44731 -0.42604 -0.41306 -0.40320 -0.39738 -0.37981 -0.37893 -0.37180 -0.33660 -0.33203 -0.32451 -0.32267 -0.30177 -0.29907 -0.28762 -0.25716 -0.23136 -0.19757 -0.18428 -0.10105 -0.06271 -0.04238 -0.00652 0.02477 0.04505 0.06991 0.08015 0.08657 0.08950 0.10028 0.10473 0.11271 0.12860 0.14154 0.14828 0.15432 0.17684 0.18178 0.19512 0.21768 0.22929 0.23117 0.24555 0.26557 0.27298 0.28602 0.29266 0.30843 0.31119 0.31452 0.32928 0.33880 0.34713 0.35909 0.36381 0.37177 0.38475 0.39235 0.40594 0.42785 0.43430 0.43651 0.44272 0.48120 0.49122 0.50113 0.53629 0.54066 0.55642 0.55785 0.57878 0.58740 0.60658 0.61613 0.65941 0.68870 0.71263 0.72785 0.75046 0.75840 0.78853 0.79121 0.79667 0.81062 0.81496 0.83891 0.84576 0.86410 0.90956 0.92659 0.93487 0.96308 0.96939 0.97885 1.00507 1.01140 1.01904 1.04753 1.09330 1.11913 1.13815 1.19226 1.23442 1.32253 1.32606 1.44423 1.53171 1.61623 1.68588 1.69540 1.75652 22.27526 22.34989 22.49622 22.50027 22.56334 22.57283 22.66050 22.69542 31.44843 41.40628 41.45785 41.49634 41.53509 41.57747 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 O O O N C C C C C C C C H H H H H H H H H -0.455071 -0.423289 -0.404169 -0.229319 -0.334883 -0.087695 -0.409168 -0.103267 -0.271577 -0.093032 0.140268 -0.315727 0.144044 0.130171 0.256335 0.248428 0.274788 0.262629 0.264028 0.251475 0.377993 0.376628 0.400411 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 O O O O O N C C C C C C C C -0.077078 -0.046661 -0.003758 -0.229319 -0.334883 -0.087695 0.095594 0.171521 -0.008948 0.170996 0.140268 -0.064252 0.144044 0.130171 0.00000 -3.03755822e+00 5.81217781e-01 8.15516481e-01 1.75947379e+02 -1.21005978e+00 1.11535657e+02 -1.39109585e+01 -1.39529943e+00 5.95860163e+01 -6.2417 -0.0010 -0.0003 0.0003 3.9921 11.0312 27.7423 42.7757 49.6320 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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