Gaussian 09 GINC-KIMIK2070 CBGUSER 000137986 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:11,9,8,5,7,4,3,6,10,2,1/CRV:2.3,3.3,5.3,8.3,9.3,10.1/rA:21OO1CCCC3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s2s6;s1;s3;s4;s5;s5;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5908.inp" -scrdir="/scratch/" chk=000137986.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000137986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 11 11 11 10 11 10 5 6 8 12 5 7 9 13 14 15 7 10 16 9 17 18 19 20 21 1.3627 1.4314 1.2308 1.537 1.5131 1.5197 1.0891 1.5387 1.5205 1.5191 1.0889 1.0989 1.0988 1.346 1.4476 1.0785 1.3481 1.0782 1.0782 1.0931 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 14 3 3 7 4 4 6 3 3 9 4 4 8 1 1 2 1 1 1 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 8 12 8 12 12 7 9 13 9 13 13 4 14 15 14 15 15 7 10 10 6 16 16 9 17 17 8 18 18 2 6 6 19 20 21 20 21 21 116.0557 97.1822 97.4921 113.8176 108.4867 119.0937 116.9829 97.8052 97.5398 114.4893 108.7514 117.4124 117.4408 93.5232 113.6772 113.6884 113.6042 113.6562 108.2895 108.1068 125.9501 125.9405 106.2065 126.1075 127.6725 107.1027 126.2479 126.5974 107.0596 126.3001 126.5938 126.3336 109.3805 124.2859 108.1494 110.1885 110.1929 108.7851 108.7886 110.6741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 11 11 10 10 10 6 6 6 8 8 8 12 12 12 5 5 8 8 12 12 5 5 6 6 12 12 7 7 7 9 9 9 13 13 13 5 5 9 9 13 13 5 5 7 7 13 13 3 3 10 10 3 3 7 7 3 3 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 2 6 19 20 21 4 14 15 4 14 15 4 14 15 7 10 7 10 7 10 9 17 9 17 9 17 3 14 15 3 14 15 3 14 15 6 16 6 16 6 16 8 18 8 18 8 18 4 16 4 16 1 2 1 2 4 18 4 18 -0.0044 -179.972 -179.9925 61.2178 -61.1961 -54.7446 -172.4578 63.0308 55.0663 -62.6469 172.8417 179.0037 61.2905 -63.2209 35.9954 -144.5611 -64.4153 115.0282 158.4012 -22.1553 -36.0838 146.407 64.1074 -113.4018 -157.686 24.8048 55.1666 172.9405 -62.6356 -55.0421 62.7318 -172.8443 -179.8686 -62.0947 62.3292 -35.8903 145.3641 64.8524 -113.8932 -158.7384 22.516 35.8662 -146.4889 -65.0633 112.5816 158.5415 -23.8136 -0.073 178.6466 -179.5165 -0.7969 0.6206 -179.3478 179.9672 -0.0011 0.1083 -177.5278 177.6062 -0.0298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3591 LenP2D= 12908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.28D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00906 0.01115 0.01162 0.01243 0.01308 0.01610 0.01689 0.01756 0.02183 0.02540 0.03551 0.04468 0.04725 0.05105 0.05231 0.05738 0.05922 0.06726 0.07903 0.09400 0.10150 0.10722 0.12514 0.13114 0.13213 0.15918 0.15945 0.16031 0.16058 0.16287 0.18675 0.22118 0.24403 0.24652 0.24741 0.25094 0.26936 0.27321 0.28185 0.29568 0.31149 0.33694 0.33825 0.34330 0.34334 0.34382 0.34936 0.34963 0.35761 0.36170 0.36219 0.36262 0.41995 0.47612 0.48904 0.53314 0.84822 RFO step: Lambda=-1.10233710D-07. 1 2 3 0.00146517 0.00000204 0.00000000 0.00000217 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A40 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 D57 D58 D59 2.66203 2.79656 2.37825 2.97723 2.93708 2.93775 2.07208 2.98175 2.92146 2.94552 2.07594 2.08472 2.08690 2.58552 2.77531 2.06359 2.57157 2.06327 2.06325 2.07720 2.08499 2.08500 2.00813 1.71498 1.71944 2.07049 1.86423 2.01434 2.03267 1.71876 1.71785 2.06400 1.86308 2.02524 2.02691 1.61443 1.97501 1.97657 1.96780 1.97717 1.93443 1.86699 2.21770 2.19692 1.87021 2.19774 2.21391 1.87094 2.16911 2.24187 1.86864 2.16707 2.24600 2.13559 1.93461 2.21298 1.83040 1.92612 1.92653 1.94005 1.94046 1.89992 0.00607 -3.13524 3.13841 1.04763 -1.05329 -0.94791 -2.97388 1.08897 0.94574 -1.08024 2.98261 -3.12924 1.12797 -1.09237 0.63025 -2.56924 -1.14211 1.94158 2.85085 -0.34864 -0.62936 2.56235 1.13976 -1.95172 -2.86349 0.32822 0.94990 2.98207 -1.08646 -0.94301 1.08915 -2.97938 -3.13886 -1.10669 1.10796 -0.62673 2.56719 1.14497 -1.94429 -2.84802 0.34591 0.62343 -2.57219 -1.14893 1.93863 2.84499 -0.35063 -0.00172 3.08692 -3.08629 0.00234 0.00745 -3.13384 3.08069 -0.06061 0.00282 -3.08149 3.09154 0.00723 0.00010 0.00003 -0.00007 0.00001 -0.00001 0.00006 0.00001 0.00004 -0.00002 0.00005 0.00001 0.00001 0.00003 0.00002 0.00007 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00020 0.00019 -0.00022 -0.00018 -0.00006 -0.00002 -0.00002 -0.00016 -0.00015 0.00010 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00003 -0.00004 0.00000 -0.00005 -0.00005 -0.00016 0.00004 0.00000 -0.00031 0.00002 0.00023 0.00000 0.00001 -0.00005 -0.00026 0.00006 0.00022 -0.00001 0.00005 0.00011 0.00012 0.00008 0.00007 -0.00034 -0.00006 -0.00012 0.00017 0.00001 -0.00005 0.00003 -0.00002 -0.00009 0.00012 -0.00004 -0.00013 0.00017 0.00006 -0.00012 0.00008 -0.00010 -0.00006 -0.00005 -0.00005 -0.00006 0.00029 0.00004 0.00006 -0.00029 -0.00015 -0.00044 0.00004 -0.00011 0.00017 0.00007 -0.00007 0.00021 -0.00012 -0.00026 0.00002 -0.00010 -0.00012 -0.00012 -0.00014 -0.00032 -0.00035 0.00001 -0.00002 0.00006 0.00003 0.00040 0.00037 0.00000 0.00016 -0.00017 -0.00006 0.00010 -0.00023 0.00014 0.00030 -0.00003 -0.00003 -0.00004 -0.00007 -0.00008 0.00016 0.00015 0.00003 0.00001 0.00002 0.00000 -0.00033 -0.00035 0.00009 0.00009 0.00012 0.00013 -0.00088 -0.00086 -0.00092 -0.00090 -0.00003 0.00001 -0.00001 0.00003 0.00026 0.00012 -0.00004 0.00005 0.00001 0.00027 0.00003 0.00024 -0.00004 0.00017 0.00003 0.00004 0.00010 0.00004 0.00021 0.00008 -0.00001 0.00006 0.00008 0.00008 0.00002 0.00003 0.00001 -0.00021 -0.00001 0.00015 0.00018 0.00000 -0.00011 0.00005 0.00010 0.00022 -0.00021 -0.00005 -0.00009 0.00000 -0.00001 -0.00006 0.00016 0.00008 -0.00013 0.00005 -0.00005 -0.00004 0.00001 0.00001 -0.00001 0.00009 0.00000 -0.00010 -0.00006 0.00001 0.00005 -0.00002 -0.00015 0.00017 0.00004 0.00006 0.00000 -0.00002 -0.00008 0.00000 0.00018 -0.00002 -0.00119 -0.00122 -0.00126 -0.00023 -0.00041 -0.00016 -0.00009 -0.00027 -0.00002 -0.00016 -0.00033 -0.00009 0.00069 0.00008 0.00074 0.00013 0.00073 0.00012 -0.00007 0.00021 -0.00026 0.00002 -0.00019 0.00009 -0.00011 -0.00008 -0.00006 0.00007 0.00010 0.00013 -0.00001 0.00002 0.00005 0.00061 0.00026 0.00069 0.00033 0.00033 -0.00003 -0.00015 -0.00022 -0.00019 -0.00026 0.00014 0.00007 -0.00078 -0.00042 -0.00018 0.00019 -0.00131 -0.00152 -0.00203 -0.00224 0.00011 0.00019 -0.00018 -0.00010 0.00046 0.00031 -0.00026 -0.00013 -0.00006 0.00025 0.00001 0.00009 -0.00020 0.00027 0.00002 0.00006 0.00011 0.00008 0.00020 0.00005 0.00000 0.00003 0.00004 0.00008 -0.00003 -0.00002 -0.00014 -0.00017 -0.00001 -0.00015 0.00020 0.00023 -0.00012 0.00006 0.00005 -0.00003 -0.00015 0.00017 -0.00011 0.00004 0.00010 0.00005 0.00025 0.00015 -0.00047 -0.00001 -0.00017 0.00014 0.00003 -0.00003 0.00002 0.00007 -0.00009 0.00001 -0.00010 -0.00012 0.00022 0.00003 -0.00028 0.00024 -0.00006 0.00001 -0.00005 -0.00007 -0.00013 0.00029 0.00023 0.00005 -0.00148 -0.00137 -0.00170 -0.00019 -0.00052 0.00001 -0.00002 -0.00034 0.00018 -0.00027 -0.00059 -0.00006 0.00059 -0.00005 0.00062 -0.00002 0.00041 -0.00023 -0.00006 0.00019 -0.00020 0.00005 0.00021 0.00046 -0.00012 0.00008 -0.00023 0.00001 0.00021 -0.00010 0.00013 0.00033 0.00001 0.00058 0.00021 0.00062 0.00025 0.00048 0.00011 -0.00012 -0.00021 -0.00017 -0.00026 -0.00019 -0.00028 -0.00070 -0.00033 -0.00006 0.00031 -0.00219 -0.00238 -0.00295 -0.00314 0.00008 0.00019 -0.00018 -0.00007 2.66248 2.79687 2.37799 2.97710 2.93702 2.93800 2.07209 2.98184 2.92127 2.94579 2.07597 2.08478 2.08701 2.58560 2.77551 2.06363 2.57157 2.06330 2.06330 2.07728 2.08496 2.08499 2.00798 1.71481 1.71943 2.07033 1.86443 2.01457 2.03256 1.71882 1.71790 2.06397 1.86293 2.02542 2.02681 1.61447 1.97511 1.97663 1.96804 1.97732 1.93396 1.86698 2.21753 2.19705 1.87024 2.19771 2.21393 1.87101 2.16901 2.24188 1.86854 2.16695 2.24621 2.13563 1.93434 2.21322 1.83034 1.92613 1.92647 1.93998 1.94033 1.90020 0.00630 -3.13519 3.13694 1.04626 -1.05499 -0.94810 -2.97440 1.08898 0.94572 -1.08058 2.98280 -3.12951 1.12738 -1.09243 0.63084 -2.56929 -1.14149 1.94156 2.85126 -0.34887 -0.62942 2.56254 1.13956 -1.95168 -2.86328 0.32868 0.94978 2.98215 -1.08670 -0.94300 1.08936 -2.97948 -3.13873 -1.10637 1.10797 -0.62615 2.56741 1.14559 -1.94404 -2.84754 0.34602 0.62331 -2.57240 -1.14910 1.93837 2.84480 -0.35091 -0.00241 3.08659 -3.08635 0.00265 0.00526 -3.13622 3.07774 -0.06375 0.00291 -3.08130 3.09136 0.00715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000018 0.008285 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.943349e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 11 11 11 10 11 10 5 6 8 12 5 7 9 13 14 15 7 10 16 9 17 18 19 20 21 1.4087 1.4799 1.2585 1.5755 1.5542 1.5546 1.0965 1.5779 1.546 1.5587 1.0985 1.1032 1.1043 1.3682 1.4686 1.092 1.3608 1.0918 1.0918 1.0992 1.1033 1.1033 -DE/DX = 0.0001|-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 = 0.0001|-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 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 A40 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 14 3 3 7 4 4 6 3 3 9 4 4 8 1 1 2 1 1 1 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 8 12 8 12 12 7 9 13 9 13 13 4 14 15 14 15 15 7 10 10 6 16 16 9 17 17 8 18 18 2 6 6 19 20 21 20 21 21 115.0571 98.2612 98.5165 118.6302 106.8122 115.4132 116.4636 98.4777 98.4256 118.2587 106.7464 116.0378 116.1336 92.5001 113.1597 113.2494 112.7464 113.2836 110.8348 106.9708 127.0648 125.874 107.1551 125.9215 126.8475 107.1972 124.2806 128.4497 107.0653 124.1637 128.6862 122.3606 110.8452 126.7942 104.8744 110.3586 110.3819 111.1566 111.18 108.8573 -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 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 D57 D58 11 11 10 10 10 6 6 6 8 8 8 12 12 12 5 5 8 8 12 12 5 5 6 6 12 12 7 7 7 9 9 9 13 13 13 5 5 9 9 13 13 5 5 7 7 13 13 3 3 10 10 3 3 7 7 3 3 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 2 6 19 20 21 4 14 15 4 14 15 4 14 15 7 10 7 10 7 10 9 17 9 17 9 17 3 14 15 3 14 15 3 14 15 6 16 6 16 6 16 8 18 8 18 8 18 4 16 4 16 1 2 1 2 4 18 4 0.348 -179.6359 179.8179 60.0248 -60.3491 -54.311 -170.3909 62.3933 54.1869 -61.893 170.8912 -179.2924 64.6277 -62.5881 36.1105 -147.2068 -65.4381 111.2445 163.3416 -19.9758 -36.0594 146.8118 65.3034 -111.8254 -164.0656 18.8056 54.4253 170.8599 -62.2498 -54.0307 62.4039 -170.7058 -179.8435 -63.4089 63.4814 -35.909 147.0894 65.6018 -111.3997 -163.1794 19.819 35.7201 -147.3757 -65.8288 111.0754 163.0061 -20.0898 -0.0983 176.8673 -176.8316 0.134 0.4271 -179.556 176.5106 -3.4725 0.1618 -176.5564 177.1323 -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|-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 0 140.0951 AuxInfo=1/0/N:11,9,8,5,7,4,3,6,10,2,1/CRV:2.3,3.3,5.3,8.3,9.3,10.1/rA:21OO1CCCC3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s2s6;s1;s3;s4;s5;s5;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315055 0.000000 2.788798 3.768571 0.000000 4.522062 4.384303 2.240728 0.000000 4.052450 4.559526 1.537034 1.538737 0.000000 2.293843 2.370173 1.513124 2.294771 2.287699 0.000000 3.588441 2.931846 2.316714 1.520492 2.305445 1.345989 0.000000 3.801254 4.618446 1.519730 2.307987 2.298087 2.461182 2.818800 0.000000 4.697694 4.933595 2.309134 1.519116 2.299752 2.800972 2.470757 1.348137 0.000000 1.362733 1.230819 2.637582 3.713766 3.624834 1.447572 2.488851 3.601787 4.132666 0.000000 1.431382 2.736583 4.215923 5.902102 5.457881 3.624929 4.833658 5.162020 6.074764 2.370542 0.000000 2.567847 4.147228 1.089123 3.271436 2.213749 2.253521 3.295929 2.235566 3.275057 2.929154 3.889716 0.000000 5.528376 5.156915 3.274325 1.088872 2.223154 3.268233 2.240984 3.279050 2.240067 4.632609 6.883879 4.251263 0.000000 4.880979 5.623062 2.219597 2.220228 1.098893 3.310623 3.327048 2.574250 2.576127 4.628138 6.283398 2.624812 2.639575 0.000000 4.142589 4.500575 2.219680 2.220807 1.098823 2.568061 2.582172 3.321047 3.322168 3.681254 5.447650 2.636302 2.641662 1.781247 0.000000 4.161564 2.850670 3.373321 2.325461 3.295818 2.179258 1.078494 3.799318 3.291896 2.872482 5.223532 4.313330 2.683103 4.301636 3.396986 0.000000 4.110806 5.201097 2.325883 3.362648 3.293087 3.280320 3.792939 1.078182 2.170970 4.168034 5.343824 2.682508 4.292589 3.397039 4.300487 4.720753 0.000000 5.637796 5.738969 3.363726 2.325846 3.295277 3.775578 3.285014 2.170951 1.078199 5.039490 6.971079 4.287926 2.687728 3.399597 4.302125 3.906182 2.633691 0.000000 2.053929 3.806185 4.613713 6.541109 5.915731 4.346315 5.638536 5.518927 6.586880 3.277233 1.093147 4.053576 7.558324 6.608711 5.938053 6.148058 5.547691 7.485733 0.000000 2.080199 2.738439 4.731161 6.243968 6.038542 3.988849 5.083533 5.439786 6.290416 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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 -18.80482 -18.74748 -10.01804 -9.94474 -9.91342 -9.91091 -9.90821 -9.90780 -9.89807 -9.89731 -9.89693 -1.02365 -0.93986 -0.83979 -0.71274 -0.67805 -0.64957 -0.63748 -0.55672 -0.51593 -0.49908 -0.48410 -0.46630 -0.44963 -0.43389 -0.41266 -0.38742 -0.37250 -0.36802 -0.34795 -0.34665 -0.33109 -0.31310 -0.31068 -0.30488 -0.29426 -0.25621 -0.23324 -0.21967 -0.20498 -0.07998 -0.02381 0.04620 0.06482 0.09218 0.10710 0.11868 0.12298 0.12804 0.13832 0.14843 0.16702 0.16997 0.17567 0.17962 0.18223 0.18873 0.19923 0.21408 0.22418 0.24118 0.24348 0.25626 0.26727 0.27170 0.27886 0.28791 0.29282 0.30830 0.32378 0.32912 0.35935 0.36180 0.37553 0.38947 0.39464 0.40571 0.43645 0.44428 0.45371 0.46353 0.46845 0.50131 0.51786 0.53053 0.54401 0.55282 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3.884208 2.722210 0.000000 2.057531 3.791871 4.757221 6.683563 6.122518 4.426427 5.732391 5.605057 6.676646 3.321402 1.099206 4.152980 7.720760 6.833402 6.168602 6.220300 5.563809 7.565614 0.000000 2.131535 2.702529 4.890654 6.366950 6.237784 4.076404 5.161244 5.530356 6.363924 2.726284 1.103327 4.677014 7.340441 7.107553 6.351496 5.381774 5.570981 7.128168 1.816870 0.000000 2.131835 2.702920 4.900547 6.407879 5.998830 4.082089 5.191018 5.972972 6.771921 2.729022 1.103337 4.557407 7.321001 6.898097 5.806980 5.430248 6.235105 7.693189 1.817132 1.794883 0.000000 2.5344454 0.7284653 0.6548647 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3580 LenP2D= 12808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.38D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.470031044940 -498.440646060335 0.029384984605 -498.593970050373 -0.153323990038 -498.611245365424 -0.017275315051 -498.677564499449 -0.066319134025 -498.679644737829 -0.002080238380 -498.679856600843 -0.000211863014 -498.679887928678 -0.000031327835 -498.679891426188 -0.000003497511 -498.679872137766 0.000019288422 -498.679871460392 0.000000677374 -498.679872343588 -0.000000883196 -498.679872362449 -0.000000018860 -498.679872376590 -0.000000014142 -498.679872377273 -0.000000000683 -498.679872377278 -0.000000000005 -498.679872377307 -0.000000000029 -498.679872377 17 4.971594820986e+02 -2.372824840476e+03 7.726696203732e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.32041151e-01 -6.98900608e-01 2.21707873e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001333906 -0.023911363 0.004958489 -0.030515498 0.029398342 -0.008256127 0.000338598 -0.017752804 0.013909599 0.015875799 0.012779839 0.009848042 0.010736746 -0.004866691 0.028687505 -0.014128255 -0.003966539 -0.001206648 0.007083338 0.012898570 -0.003816711 0.000233527 -0.008460437 -0.011045645 0.007762790 -0.001212648 -0.013453047 0.031464003 -0.003378286 0.001823731 -0.020976707 -0.004983858 -0.001078036 -0.008847295 -0.002451252 -0.003633242 0.004394139 0.007181433 -0.003731882 0.003302674 -0.002348924 -0.001031272 -0.003059559 0.002798146 0.002911726 -0.002564817 0.007938747 -0.002732290 -0.002868228 -0.008219090 -0.004537065 0.006946491 0.003612076 -0.006053523 0.002795069 -0.005770469 0.001412493 -0.004338590 0.004726923 -0.004494765 -0.004968132 0.005988284 0.001518666 0.031464003 0.010884636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.693195298061 -498.693206049280 -0.000010751220 -498.693203457512 0.000002591768 -498.693206302761 -0.000002845249 -498.693206386650 -0.000000083889 -498.693206394297 -0.000000007647 -498.693206394650 -0.000000000354 -498.693206394658 -0.000000000007 -498.693206394653 0.000000000005 -498.693206395 9 4.962698381188e+02 -2.347149667865e+03 7.604430697716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -18.801074 -18.750207 -10.022161 -9.945818 -9.924117 -9.919677 -9.919123 -9.919048 -9.907823 -9.906381 -9.905099 -0.997302 -0.919435 -0.821724 -0.702687 -0.666917 -0.642066 -0.633977 -0.554122 -0.516168 -0.493955 -0.475166 -0.462560 -0.443530 -0.416968 -0.403429 -0.387606 -0.370861 -0.361389 -0.344057 -0.341749 -0.332019 -0.314992 -0.308946 -0.306311 -0.296251 -0.250252 -0.234376 -0.220357 -0.206242 -0.087328 -0.029361 0.036857 0.048878 0.092708 0.102086 0.108244 0.114109 0.119530 0.129237 0.134965 0.153664 0.161330 0.163283 0.175028 0.177944 0.184989 0.192995 0.206708 0.223442 0.230154 0.236349 0.243583 0.262363 0.267513 0.273315 0.282943 0.289528 0.300342 0.311643 0.318656 0.342520 0.354334 0.364265 0.381978 0.388114 0.392361 0.412914 0.422181 0.433193 0.441660 0.459336 0.488104 0.512665 0.520409 0.528006 0.536561 0.558119 0.625507 0.650814 0.657186 0.665615 0.677990 0.720178 0.737764 0.810098 0.838809 0.851337 0.858576 0.919371 0.937670 0.970342 0.974840 1.003159 1.034516 1.047264 1.062255 1.098431 1.111162 1.146459 1.172190 1.193041 1.207032 1.256965 1.278764 1.355868 1.412565 1.667023 1.730513 22.315905 22.478398 22.510487 22.562243 22.586453 22.599862 22.652027 22.687266 22.722108 41.512664 41.555391 29.116220 29.117267 15.956257 15.958505 15.958731 15.954320 15.956817 15.956190 15.957168 15.956161 15.956900 2.483480 2.817644 1.337437 1.653469 1.577781 1.551944 1.552419 1.660363 1.401475 1.416214 1.328439 1.372956 1.083935 1.279396 1.715142 1.847562 1.360854 1.203784 1.374734 1.339847 1.374918 1.303096 1.376738 1.520063 1.899280 2.289115 1.477701 2.289112 1.401486 1.738764 1.517260 1.926054 2.001629 1.112119 1.278960 1.242202 1.285499 1.194734 1.195768 1.503689 1.453960 1.941011 1.281096 1.089952 1.271505 1.556461 1.714552 1.442665 1.567750 1.256353 1.252817 1.574335 1.333216 1.404043 1.348240 1.282641 1.568681 1.381122 1.655307 1.710328 1.733041 1.474910 1.731748 1.812549 1.808112 1.294543 2.120206 2.825336 1.656701 2.485303 1.906979 2.228081 2.085561 2.050258 1.887287 2.154656 1.652070 1.932637 3.093583 2.874137 2.203305 2.332067 2.678121 2.521052 2.578801 2.700046 2.898914 2.775461 2.937388 3.012847 3.026408 2.827472 3.084556 2.832556 2.520715 2.938823 2.829620 2.862023 2.693903 2.644529 2.677547 2.675316 3.194354 2.741332 2.991585 2.831134 5.060490 5.395693 57.407104 57.399796 57.390490 57.413441 57.403104 57.410097 57.375074 57.390316 57.390018 105.848626 105.841391 4.962698381188D+02 PT637.300S 2017-07-11T18:46:10.000+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 O O C C C C C C C C C H H H H H H H H H H -0.245872 -0.231263 -0.376012 -0.297958 -0.522485 0.349190 -0.341796 -0.221673 -0.224089 0.081671 -0.516628 0.283938 0.260615 0.250562 0.245875 0.281856 0.257497 0.252978 0.234097 0.240017 0.239480 0.00000 -9.91968 -9.91912 -9.91905 -9.90782 -9.90638 -9.90510 -0.99730 -0.91944 -0.82172 -0.70269 -0.66692 -0.64207 -0.63398 -0.55412 -0.51617 -0.49395 -0.47517 -0.46256 -0.44353 -0.41697 -0.40343 -0.38761 -0.37086 -0.36139 -0.34406 -0.34175 -0.33202 -0.31499 -0.30895 -0.30631 -0.29625 -0.25025 -0.23438 -0.22036 -0.20624 -0.08733 -0.02936 0.03686 0.04888 0.09271 0.10209 0.10824 0.11411 0.11953 0.12924 0.13496 0.15366 0.16133 0.16328 0.17503 0.17794 0.18499 0.19299 0.20671 0.22344 0.23015 0.23635 0.24358 0.26236 0.26751 0.27332 0.28294 0.28953 0.30034 0.31164 0.31866 0.34252 0.35433 0.36426 0.38198 0.38811 0.39236 0.41291 0.42218 0.43319 0.44166 0.45934 0.48810 0.51267 0.52041 0.52801 0.53656 0.55812 0.62551 0.65081 0.65719 0.66562 0.67799 0.72018 0.73776 0.81010 0.83881 0.85134 0.85858 0.91937 0.93767 0.97034 0.97484 1.00316 1.03452 1.04726 1.06225 1.09843 1.11116 1.14646 1.17219 1.19304 1.20703 1.25697 1.27876 1.35587 1.41256 1.66702 1.73051 22.31590 22.47840 22.51049 22.56224 22.58645 22.59986 22.65203 22.68727 22.72211 41.51266 41.55539 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 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 -18.80107 -18.75021 -10.02216 -9.94582 -9.92412 -9.91968 -9.91912 -9.91905 -9.90782 -9.90638 -9.90510 -0.99730 -0.91944 -0.82172 -0.70269 -0.66692 -0.64207 -0.63398 -0.55412 -0.51617 -0.49395 -0.47517 -0.46256 -0.44353 -0.41697 -0.40343 -0.38761 -0.37086 -0.36139 -0.34406 -0.34175 -0.33202 -0.31499 -0.30895 -0.30631 -0.29625 -0.25025 -0.23438 -0.22036 -0.20624 -0.08733 -0.02936 0.03686 0.04888 0.09271 0.10209 0.10824 0.11411 0.11953 0.12924 0.13496 0.15366 0.16133 0.16328 0.17503 0.17794 0.18499 0.19299 0.20671 0.22344 0.23015 0.23635 0.24358 0.26236 0.26751 0.27332 0.28294 0.28953 0.30034 0.31164 0.31866 0.34252 0.35433 0.36426 0.38198 0.38811 0.39236 0.41291 0.42218 0.43319 0.44166 0.45934 0.48810 0.51267 0.52041 0.52801 0.53656 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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 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 C 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 H 1S|2S|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 1.13242 0.85927 0.95280 0.89380 1.02151 1.13187 1.25479 0.22653 0.33287 0.47571 1.13254 0.85916 0.97620 0.85436 1.22989 1.11533 1.02855 0.37080 0.30183 0.37758 1.17437 0.81406 0.72366 0.68903 0.86743 0.89304 0.84893 0.10155 0.16908 0.09100 1.17438 0.81413 0.72879 0.62722 0.88447 0.88321 0.83955 0.13667 0.13454 0.07418 1.17446 0.81406 0.73545 0.64872 0.87228 0.84811 0.88860 0.19794 0.18178 0.13274 1.17439 0.81396 0.75490 0.39489 0.88706 0.89800 0.80408 -0.11284 -0.18274 0.20394 1.17451 0.81400 0.75675 0.59038 0.88292 0.94374 0.72424 0.07980 0.14894 0.20460 1.17449 0.81412 0.75461 0.52122 0.82585 0.89837 0.84152 0.10524 0.14280 0.12951 1.17449 0.81415 0.75449 0.51291 0.86188 0.84927 0.85514 0.18478 0.04929 0.15395 1.17461 0.81380 0.79976 0.29325 0.91164 0.79441 0.74569 0.10716 0.10393 0.17960 1.17437 0.81432 0.75153 0.66756 0.67778 0.97808 0.97384 0.05737 0.20037 0.20358 0.51596 0.20860 0.51781 0.23392 0.51475 0.24058 0.51484 0.24363 0.50979 0.21753 0.51229 0.23885 0.51236 0.24334 0.51347 0.25699 0.50976 0.24910 0.50977 0.24918 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.281577 -0.246246 -0.372142 -0.297149 -0.494143 0.364353 -0.319873 -0.207733 -0.210331 0.076142 -0.498803 0.275440 0.248275 0.244670 0.241534 0.272681 0.248865 0.244300 0.229537 0.241149 0.241051 0.00000 4.58430836e-01 -6.14460699e-01 1.45581009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1652 -1.5618 0.3700 1.9834 -56.8010 -65.2390 -63.1856 9.0744 -1.1144 1.2728 4.9409 -3.4971 -1.4438 9.0744 -1.1144 1.2728 -27.9209 2.4901 -6.5175 10.6487 -13.4632 -3.3061 3.1086 0.1012 -3.2831 -2.7563 -1550.8933 -408.0307 -240.5978 80.7822 -28.4362 12.4825 0.4508 -13.6478 1.7305 -369.8097 -307.6981 -109.9376 5.4042 -9.8871 -10.8088 0 -498.6932064 5.876E-9 3.769E-5 3.6734175,-2.6000229,-1.0733946,6.7465621,-0.8285647,0.9462921 C01 [X(C9H10O2)] 0.4584308 -0.6144607 0.145581 @ -0.000009945 -0.000089150 0.000032724 0.000022146 -0.000061486 0.000027502 -0.000062197 0.000016205 0.000032732 -0.000019932 0.000050707 0.000023365 -0.000011667 0.000004518 -0.000021776 0.000072071 -0.000015549 0.000081425 0.000035999 -0.000018089 -0.000075618 0.000042170 -0.000021939 0.000000306 -0.000002730 -0.000018819 -0.000056758 -0.000056877 0.000163816 -0.000066365 -0.000002324 0.000019572 -0.000014788 0.000007206 -0.000006502 0.000008358 0.000006489 0.000008882 -0.000021798 0.000000239 0.000003538 0.000029298 -0.000000571 0.000012242 0.000028473 -0.000005607 0.000014103 -0.000025978 0.000001527 -0.000014769 -0.000002850 0.000008298 -0.000006692 -0.000018870 -0.000009349 -0.000019338 0.000015827 -0.000008415 -0.000011942 0.000004526 -0.000006530 -0.000009306 0.000020266 140.0951 AuxInfo=1/0/N:11,9,8,5,7,4,3,6,10,2,1/CRV:2.3,3.3,5.3,8.3,9.3,10.1/rA:21OO1CCCC3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s2s6;s1;s3;s4;s5;s5;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000137986 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,8,5,7,4,3,6,10,2,1/CRV:2.3,3.3,5.3,8.3,9.3,10.1/rA:21OO1CCCC3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s2s6;s1;s3;s4;s5;s5;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6393.inp" -scrdir="/scratch/" chk=000137986-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 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 (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| 0.000162 0.000055 0.012446 0.003621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.973770e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.7435356165 130 304 130 40 40 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 21 21 21 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 0 140.0951 AuxInfo=1/0/N:11,9,8,5,7,4,3,6,10,2,1/CRV:2.3,3.3,5.3,8.3,9.3,10.1/rA:21OO1CCCC3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s2s6;s1;s3;s4;s5;s5;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337962 0.000000 2.907684 3.877356 0.000000 4.652295 4.505912 2.277876 0.000000 4.229198 4.718032 1.575483 1.577876 0.000000 2.369311 2.440242 1.554235 2.347296 2.366742 0.000000 3.682130 3.026540 2.351383 1.545973 2.366214 1.368200 0.000000 3.869143 4.691683 1.554590 2.350808 2.371568 2.496017 2.843169 0.000000 4.779823 5.015379 2.349365 1.558701 2.374864 2.842254 2.491632 1.360816 0.000000 1.408684 1.258514 2.706298 3.783788 3.739325 1.468632 2.526630 3.632957 4.168073 0.000000 1.479877 2.723247 4.386426 6.062001 5.683972 3.728868 4.945192 5.272346 6.184707 2.437261 0.000000 2.615035 4.189389 1.096496 3.339595 2.310830 2.254031 3.324629 2.266780 3.329912 2.939467 4.008840 0.000000 5.675377 5.271615 3.339812 1.098542 2.310372 3.326736 2.255621 3.328953 2.268208 4.705682 7.054096 4.367731 0.000000 5.059446 5.779146 2.250845 2.247845 1.103188 3.384641 3.380584 2.634186 2.635258 4.741003 6.521789 2.746530 2.731909 0.000000 4.333321 4.661906 2.252840 2.255402 1.104341 2.634938 2.636409 3.390994 3.394646 3.801682 5.692143 2.737145 2.740902 1.817478 0.000000 4.243271 2.933364 3.420787 2.358678 3.374554 2.203724 1.092003 3.819649 3.304579 2.900968 5.307550 4.350131 2.690110 4.374059 3.479219 0.000000 4.114239 5.233487 2.349662 3.425256 3.371681 3.299275 3.820463 1.091834 2.211726 4.162308 5.389408 2.677095 4.364300 3.471565 4.373372 4.739610 0.000000 5.713781 5.798097 3.423907 2.352233 3.376710 3.815482 3.289344 2.213887 1.091828 5.063070 7.064339 4.366556 2.677316 3.475719 4.378593 3.884208 2.722210 0.000000 2.057531 3.791872 4.757221 6.683563 6.122519 4.426427 5.732391 5.605057 6.676646 3.321402 1.099206 4.152980 7.720760 6.833403 6.168602 6.220301 5.563809 7.565615 0.000000 2.131535 2.702529 4.890653 6.366949 6.237784 4.076404 5.161243 5.530356 6.363923 2.726284 1.103327 4.677014 7.340440 7.107553 6.351495 5.381774 5.570981 7.128168 1.816870 0.000000 2.131834 2.702920 4.900546 6.407879 5.998830 4.082089 5.191018 5.972972 6.771920 2.729022 1.103337 4.557407 7.321000 6.898097 5.806979 5.430249 6.235104 7.693189 1.817132 1.794883 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:11,9,8,5,7,4,3,6,10,2,1/CRV:2.3,3.3,5.3,8.3,9.3,10.1/rA:21OO1CCCC3C3C3C3C3CHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s2s6;s1;s3;s4;s5;s5;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5344451 0.7284653 0.6548647 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= 3741 NPrTT= 19176 LenC2= 3580 LenP2D= 12808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.38D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.495939830844 -498.552071414982 -0.056131584138 -498.574807799827 -0.022736384845 -498.331312770336 0.243495029491 -498.676073835031 -0.344761064695 -498.691088220735 -0.015014385704 -498.693083468807 -0.001995248072 -498.693206882626 -0.000123413819 -498.693225128365 -0.000018245739 -498.693229798011 -0.000004669646 -498.693210691416 0.000019106596 -498.693210772989 -0.000000081573 -498.693210810998 -0.000000038010 -498.693210866263 -0.000000055265 -498.693210874711 -0.000000008448 -498.693210875060 -0.000000000349 -498.693210875088 -0.000000000028 -498.693210875102 -0.000000000014 -498.693210875 18 4.962698465798e+02 -2.347149715452e+03 7.604431223809e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.22D+02 7.02D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 1.08D+02 2.24D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 4.12D-01 6.91D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.70D-04 1.84D-03. 41 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.27D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.74D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 5.47D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.727 9.128 92.435 -2.284 -1.018 70.211 215.302 35.050 196.149 -7.160 -10.609 111.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.100S 2017-07-11T18:48:55.000+02:00 -18.80107 -18.75020 -10.02216 -9.94582 -9.92412 -9.91967 -9.91912 -9.91905 -9.90783 -9.90638 -9.90510 -0.99730 -0.91943 -0.82173 -0.70269 -0.66692 -0.64207 -0.63398 -0.55412 -0.51617 -0.49395 -0.47517 -0.46256 -0.44353 -0.41697 -0.40343 -0.38761 -0.37086 -0.36139 -0.34406 -0.34175 -0.33202 -0.31499 -0.30894 -0.30631 -0.29625 -0.25025 -0.23437 -0.22035 -0.20624 -0.08732 -0.02936 0.03686 0.04888 0.09271 0.10209 0.10824 0.11411 0.11953 0.12924 0.13496 0.15366 0.16133 0.16328 0.17503 0.17795 0.18499 0.19300 0.20671 0.22345 0.23016 0.23635 0.24358 0.26236 0.26752 0.27332 0.28294 0.28953 0.30034 0.31165 0.31866 0.34253 0.35434 0.36427 0.38198 0.38811 0.39236 0.41292 0.42218 0.43320 0.44166 0.45935 0.48812 0.51267 0.52041 0.52802 0.53656 0.55814 0.62553 0.65082 0.65719 0.66562 0.67799 0.72018 0.73777 0.81011 0.83881 0.85134 0.85858 0.91937 0.93767 0.97034 0.97486 1.00315 1.03451 1.04726 1.06225 1.09844 1.11116 1.14646 1.17219 1.19304 1.20703 1.25696 1.27877 1.35585 1.41256 1.66703 1.73052 22.31591 22.47840 22.51048 22.56225 22.58646 22.59986 22.65203 22.68727 22.72211 41.51267 41.55539 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 O O C C C C C C C C C H H H H H H H H H H -0.281597 -0.246269 -0.372280 -0.297200 -0.494118 0.364463 -0.319840 -0.207705 -0.210329 0.076178 -0.498806 0.275449 0.248277 0.244671 0.241542 0.272670 0.248860 0.244304 0.229535 0.241148 0.241046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.281597 -0.246269 -0.096831 -0.048923 -0.007904 0.364463 -0.047170 0.041155 0.033974 0.076178 0.212923 0.00000 4.41623997e-01 -6.28359280e-01 1.37786947e-01 1.24726631e+02 9.12826865e+00 9.24349950e+01 -2.28353669e+00 -1.01783359e+00 7.02109892e+01 -23.2947 -13.8544 -3.8926 -0.0004 0.0007 0.0010 49.3966 75.7974 100.6928 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 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