Gaussian 09 GINC-KIMIK2065 CBGUSER 000131989 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13719999999995 0 1 AuxInfo=1/0/N:10,11,13,14,7,15,8,6,9,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.2,15.1/rA:22O1NN2N1C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s5;s2s5;s7;s6;s6;s1s2s9;s3s10;s3s11;s4s9;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29474.inp" -scrdir="/scratch/" chk=000131989.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 000131989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 13 14 12 8 12 18 13 14 15 6 7 8 10 11 9 16 17 12 15 13 19 14 20 21 22 1.2292 1.3721 1.3846 1.0159 1.3519 1.352 1.16 1.4758 1.4553 1.3441 1.3902 1.3901 1.3428 1.0866 1.083 1.4992 1.4218 1.3858 1.0844 1.3856 1.0845 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 13 6 6 7 5 5 10 5 5 9 2 2 5 7 7 12 6 6 13 6 6 14 1 1 2 3 3 10 3 3 11 2 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 18 18 14 7 8 8 10 11 11 9 16 16 5 17 17 12 15 15 13 19 19 14 20 20 2 9 9 10 21 21 11 22 22 123.9437 117.4257 118.6298 116.362 123.0077 119.0183 117.9713 120.1067 120.1107 119.7826 122.3255 118.1332 119.5274 121.411 113.5391 125.0366 118.8568 120.9312 120.212 117.8819 123.012 119.0946 117.884 123.4963 118.5969 123.3065 121.2021 115.4914 124.0404 115.1603 120.7987 124.049 115.1379 120.8118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 4 4 15 15 9 9 1 1 -1 -2 180.0111 estimate D2E/DX2|estimate D2E/DX2 179.9917 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 12 12 18 18 8 8 18 18 14 14 13 13 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 10 10 5 5 16 16 7 7 15 15 6 6 19 19 6 6 20 20 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 14 14 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 5 17 5 17 1 9 1 9 10 21 11 22 10 11 10 11 9 16 9 16 2 17 2 17 13 19 13 19 14 20 14 20 12 15 12 15 1 2 1 2 3 21 3 21 3 22 3 22 -0.1055 178.6292 -179.7882 -1.0535 -179.9771 -0.0063 -0.298 179.6727 -0.0237 179.7093 0.0157 179.6059 29.9845 -150.0083 -149.4135 30.5937 -179.5701 1.7956 -0.1662 -178.8005 179.6138 1.0306 0.1854 -178.3978 179.9892 1.2343 -0.018 -178.7729 -179.9963 1.7674 0.0108 -178.2254 0.0592 -179.8832 178.675 -1.2673 179.9972 0.0258 -0.06 179.9686 0.0253 -179.6933 178.8305 -0.8881 -0.0099 -179.5779 178.3149 -1.253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28777 LenC2= 4981 LenP2D= 17359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.09D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01085 0.01319 0.01593 0.01713 0.01834 0.01918 0.01981 0.02058 0.02156 0.02233 0.02240 0.02260 0.02276 0.02294 0.02314 0.02334 0.02429 0.02520 0.04789 0.07332 0.11375 0.15446 0.15997 0.15999 0.16002 0.16019 0.16105 0.19331 0.21787 0.22163 0.22673 0.23073 0.24272 0.24414 0.24946 0.25081 0.26763 0.30118 0.34493 0.35157 0.35374 0.35388 0.35464 0.35472 0.35523 0.36813 0.39223 0.42133 0.43482 0.44881 0.45635 0.46934 0.47683 0.48502 0.52944 0.53884 0.53981 0.56200 0.84053 1.26648 RFO step: Lambda=-8.20079886D-07. 1 2 3 0.00083461 0.00000144 0.00000000 0.00000119 0.00000052 0.00000052 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 2.38503 2.59329 2.71223 1.93883 2.58311 2.58357 2.25941 2.80573 2.71610 2.64042 2.68624 2.68735 2.64071 2.06940 2.06609 2.78615 2.70922 2.66703 2.06904 2.66599 2.07008 2.07042 2.07066 2.19741 2.10086 1.98480 2.03210 2.12820 2.11695 2.03800 2.11837 2.12597 2.03885 2.13585 2.07994 2.06709 2.11290 2.03537 2.13448 2.11845 2.11078 2.05393 2.08701 2.11385 2.08196 2.08774 2.11311 2.08177 2.09391 2.22554 1.96373 2.16064 2.01949 2.10302 2.15996 2.01945 2.10371 3.15442 3.14645 -0.00114 3.10942 -3.12527 -0.01471 -3.14028 -0.00136 -0.01514 3.12378 0.00627 3.13986 0.00408 3.13359 0.54219 -2.59944 -2.59122 0.55034 -3.13892 0.02946 -0.00516 -3.11997 3.13812 0.02935 0.00430 -3.10447 3.14023 0.02791 -0.00133 -3.11365 -3.13074 0.04730 0.01083 -3.09432 0.00277 -3.13083 3.11777 -0.01584 3.13918 0.00051 -0.01015 3.13436 -0.00762 -3.14084 3.10523 -0.02798 -0.01284 3.14139 3.09297 -0.03599 -0.00004 0.00022 -0.00003 0.00007 0.00005 0.00002 0.00052 0.00001 0.00007 0.00003 0.00005 0.00005 0.00006 0.00003 0.00005 0.00006 0.00004 0.00014 0.00005 0.00016 0.00004 0.00001 0.00002 0.00004 -0.00009 0.00005 -0.00001 -0.00011 0.00009 0.00002 -0.00004 0.00007 -0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00007 0.00008 0.00000 -0.00008 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00017 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00007 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00034 0.00036 -0.00074 0.00007 0.00004 0.00002 0.00029 -0.00016 0.00018 -0.00008 0.00012 0.00010 -0.00011 -0.00003 0.00001 0.00011 0.00013 0.00004 0.00008 0.00004 0.00009 0.00001 0.00001 0.00006 -0.00047 0.00041 -0.00008 -0.00032 0.00013 0.00019 0.00015 0.00003 -0.00018 -0.00030 0.00018 0.00011 -0.00017 -0.00010 0.00026 0.00012 0.00048 -0.00060 0.00006 -0.00006 0.00000 0.00013 -0.00023 0.00010 0.00014 -0.00024 0.00009 0.00007 0.00007 -0.00014 0.00000 0.00009 -0.00010 0.00020 -0.00191 -0.00032 -0.00034 -0.00023 -0.00024 -0.00106 0.00088 -0.00116 0.00079 -0.00004 0.00001 -0.00002 -0.00008 0.00035 0.00039 0.00009 0.00014 0.00000 0.00016 0.00025 0.00041 -0.00004 -0.00002 -0.00029 -0.00026 -0.00002 0.00009 -0.00006 0.00005 -0.00003 0.00002 0.00001 0.00006 0.00038 0.00007 0.00022 -0.00009 0.00124 -0.00088 0.00154 -0.00058 0.00008 0.00004 -0.00003 -0.00008 0.00003 0.00009 -0.00002 0.00003 -0.00034 0.00020 0.00041 0.00006 0.00004 0.00002 0.00009 0.00019 0.00010 0.00004 -0.00002 -0.00001 0.00011 0.00011 0.00012 0.00020 -0.00005 0.00025 0.00006 0.00027 0.00002 0.00002 0.00005 0.00012 -0.00020 0.00008 0.00002 -0.00015 0.00020 -0.00005 -0.00030 0.00019 0.00012 0.00006 -0.00019 0.00014 0.00001 -0.00022 0.00020 0.00014 -0.00034 0.00020 -0.00005 0.00002 0.00003 -0.00008 0.00029 -0.00022 0.00019 0.00009 -0.00028 -0.00001 -0.00005 0.00007 0.00000 -0.00007 0.00006 -0.00045 -0.00240 0.00039 0.00017 0.00020 -0.00003 0.00039 -0.00053 0.00057 -0.00035 -0.00039 0.00047 0.00008 -0.00053 -0.00134 -0.00044 -0.00090 0.00000 0.00023 0.00006 -0.00019 -0.00036 -0.00042 -0.00018 0.00000 0.00024 0.00024 0.00017 -0.00062 -0.00069 -0.00052 -0.00027 0.00034 0.00060 0.00001 -0.00059 0.00018 -0.00042 -0.00068 0.00032 -0.00010 0.00090 0.00068 -0.00021 0.00074 -0.00015 -0.00008 0.00056 -0.00031 0.00033 0.00000 0.00057 -0.00034 0.00013 0.00008 0.00003 0.00038 0.00002 0.00028 -0.00004 0.00009 0.00009 0.00000 0.00008 0.00013 0.00030 0.00008 0.00028 0.00014 0.00032 0.00011 0.00004 0.00007 0.00017 -0.00067 0.00049 -0.00005 -0.00048 0.00034 0.00014 -0.00016 0.00022 -0.00006 -0.00024 -0.00001 0.00025 -0.00016 -0.00032 0.00047 0.00027 0.00013 -0.00039 0.00001 -0.00004 0.00003 0.00005 0.00006 -0.00012 0.00033 -0.00015 -0.00018 0.00006 0.00002 -0.00007 0.00001 0.00002 -0.00004 -0.00025 -0.00431 0.00007 -0.00017 -0.00003 -0.00027 -0.00067 0.00035 -0.00059 0.00044 -0.00043 0.00047 0.00006 -0.00060 -0.00099 -0.00005 -0.00081 0.00014 0.00023 0.00022 0.00006 0.00004 -0.00047 -0.00020 -0.00029 -0.00002 0.00021 0.00026 -0.00069 -0.00064 -0.00055 -0.00025 0.00035 0.00066 0.00039 -0.00052 0.00040 -0.00051 0.00056 -0.00057 0.00144 0.00032 0.00076 -0.00018 0.00071 -0.00023 -0.00004 0.00065 -0.00033 0.00036 2.38503 2.59386 2.71189 1.93896 2.58319 2.58360 2.25980 2.80576 2.71638 2.64038 2.68633 2.68744 2.64071 2.06948 2.06623 2.78645 2.70930 2.66732 2.06918 2.66631 2.07019 2.07046 2.07073 2.19759 2.10019 1.98529 2.03204 2.12773 2.11729 2.03814 2.11821 2.12619 2.03879 2.13561 2.07994 2.06733 2.11275 2.03505 2.13494 2.11872 2.11091 2.05353 2.08701 2.11381 2.08200 2.08779 2.11318 2.08165 2.09424 2.22539 1.96355 2.16070 2.01951 2.10295 2.15997 2.01947 2.10367 3.15417 3.14214 -0.00107 3.10925 -3.12530 -0.01498 -3.14095 -0.00100 -0.01573 3.12422 0.00585 3.14033 0.00414 3.13299 0.54119 -2.59948 -2.59203 0.55048 -3.13868 0.02968 -0.00510 -3.11992 3.13765 0.02915 0.00402 -3.10449 3.14045 0.02818 -0.00202 -3.11429 -3.13129 0.04705 0.01118 -3.09367 0.00316 -3.13135 3.11817 -0.01635 3.13974 -0.00006 -0.00871 3.13468 -0.00686 -3.14102 3.10595 -0.02821 -0.01288 -3.14114 3.09263 -0.03563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000517 0.000070 0.003839 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.811425e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 13 14 12 8 12 18 13 14 15 6 7 8 10 11 9 16 17 12 15 13 19 14 20 21 22 1.2621 1.3723 1.4353 1.026 1.3669 1.3672 1.1956 1.4847 1.4373 1.3973 1.4215 1.4221 1.3974 1.0951 1.0933 1.4744 1.4337 1.4113 1.0949 1.4108 1.0954 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 8 12 13 6 6 7 5 5 10 5 5 9 2 2 5 7 7 12 6 6 13 6 6 14 1 1 2 3 3 10 3 3 11 2 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 18 18 14 7 8 8 10 11 11 9 16 16 5 17 17 12 15 15 13 19 19 14 20 20 2 9 9 10 21 21 11 22 22 125.9025 120.3703 113.7206 116.4305 121.937 121.2925 116.769 121.3735 121.8092 116.8173 122.3754 119.172 118.4353 121.0605 116.6181 122.2965 121.3785 120.9386 117.6814 119.5766 121.1147 119.2877 119.6186 121.0723 119.2766 119.972 127.5142 112.5136 123.7958 115.7083 120.4943 123.7565 115.7061 120.5337 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 4 15 9 1 -1 180.7349 -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 12 12 18 18 8 8 18 18 14 14 13 13 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 10 10 5 5 16 16 7 7 15 15 6 6 19 19 6 6 20 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 8 8 8 8 12 12 12 12 13 13 14 14 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 5 17 5 17 1 9 1 9 10 21 11 22 10 11 10 11 9 16 9 16 2 17 2 17 13 19 13 19 14 20 14 20 12 15 12 15 1 2 1 2 3 21 3 21 3 22 3 -0.0651 178.1569 -179.0646 -0.8426 -179.9247 -0.0778 -0.8676 178.9793 0.3595 179.9005 0.2337 179.5416 31.0651 -148.9367 -148.466 31.5322 -179.8468 1.688 -0.2956 -178.7608 179.8009 1.6814 0.2466 -177.8729 179.9222 1.5993 -0.0762 -178.399 -179.378 2.7101 0.6204 -177.2916 0.1587 -179.3834 178.6348 -0.9073 179.8617 0.029 -0.5818 179.5854 -0.4369 -179.9569 177.9168 -1.6032 -0.7357 -180.0117 177.214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13246 0.85921 0.97240 0.84636 1.06347 1.30582 1.03141 0.20907 0.42000 0.36341 1.15914 0.83108 0.83537 0.70529 0.99922 1.01270 1.12711 0.02467 0.19360 0.43993 1.15977 0.83032 0.89527 0.72933 1.16533 0.92501 0.83640 0.26899 -0.04346 0.21487 1.16039 0.82962 0.95057 0.75309 0.93463 0.96951 0.82488 0.17186 0.17816 0.20831 1.17421 0.81391 0.74855 0.39743 0.91769 0.91316 0.83229 -0.15902 -0.22866 0.22216 1.17432 0.81384 0.76062 0.39776 0.91323 0.91978 0.79403 -0.11990 -0.14874 0.13026 1.17437 0.81380 0.75584 0.58066 0.93695 0.95424 0.73137 0.01876 0.21394 0.20335 1.17432 0.81399 0.75926 0.50250 0.84623 0.98821 0.78747 0.12656 0.14340 0.20173 1.17423 0.81396 0.75186 0.40206 0.93318 0.88595 0.83903 -0.14732 -0.06008 0.21927 1.17429 0.81396 0.75113 0.53704 0.94165 0.91246 0.80473 0.06492 0.11506 0.22019 1.17429 0.81397 0.75050 0.53567 0.93351 0.91743 0.80942 -0.00418 0.18596 0.21776 1.17440 0.81398 0.78810 0.20558 0.86488 0.89196 0.78153 0.08294 0.20501 0.16150 1.17439 0.81410 0.76882 0.49104 0.91777 0.91251 0.77348 0.15711 0.15794 0.19769 1.17439 0.81411 0.76915 0.48580 0.94926 0.87919 0.77622 0.17643 0.13502 0.20001 1.17450 0.81359 0.78045 0.29151 0.87963 0.88718 0.80981 0.19609 0.19229 0.19491 0.51652 0.20582 0.51926 0.20853 0.49003 0.16160 0.51806 0.23539 0.51891 0.24380 0.52120 0.22677 0.52154 0.22794 4.3393 -4.0824 0.5023 5.9790 -133.0046 -74.8826 -85.8225 4.4089 -1.3988 2.7549 -35.1013 23.0206 12.0807 4.4089 -1.3988 2.7549 51.4754 -45.6102 -0.5164 36.6807 -42.3138 -0.1247 -6.8534 0.9007 7.9882 7.5476 -5171.9881 -828.5439 -140.4189 -23.8530 -27.5428 131.3154 0.2261 2.6523 -7.1747 -911.8940 -680.8223 -173.5742 55.3301 -8.7251 -0.6271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:10,11,13,14,7,15,8,6,9,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.2,15.1/rA:22O1NN2N1C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s5;s2s5;s7;s6;s6;s1s2s9;s3s10;s3s11;s4s9;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337251 0.000000 8.551873 6.566678 0.000000 3.720031 4.890918 8.584999 0.000000 4.193438 2.411254 4.359775 4.937360 0.000000 5.677480 3.774732 2.875060 6.075565 1.484730 0.000000 3.693013 2.754745 5.262767 3.550581 1.437296 2.554986 0.000000 3.619588 1.372311 5.224354 5.444858 1.397250 2.512328 2.413949 0.000000 2.456208 2.419548 6.632081 2.629229 2.483847 3.844610 1.397403 2.815680 0.000000 6.553000 4.901598 2.450815 6.246292 2.534291 1.421497 3.055393 3.751585 4.430638 0.000000 6.517572 4.381647 2.450090 7.321816 2.540190 1.422084 3.800162 3.031198 4.981488 2.422180 0.000000 1.262102 1.435251 7.294743 3.567672 2.935054 4.419750 2.504402 2.500634 1.474367 5.303793 5.305524 0.000000 7.931937 6.165583 1.366924 7.567249 3.818873 2.448057 4.442544 4.918426 5.828775 1.411332 2.759997 6.676106 0.000000 7.903414 5.776303 1.367164 8.444098 3.822559 2.448612 4.964713 4.414380 6.241872 2.760985 1.410781 6.677100 2.324064 0.000000 2.921330 3.737910 7.652356 1.195631 3.795333 5.017656 2.463347 4.249314 1.433657 5.343399 6.232387 2.488578 6.711494 7.412419 0.000000 4.592119 3.849654 5.080946 3.507348 2.190758 2.773357 1.095081 3.408475 2.146920 2.785431 4.094098 3.486074 4.091555 5.040335 2.669329 0.000000 4.439862 2.103112 5.088036 6.535666 2.186351 2.774259 3.432434 1.093330 3.906585 4.090334 2.803878 3.448061 5.040029 4.106617 5.340048 4.351624 0.000000 2.483325 1.025984 7.281616 5.640657 3.340226 4.598086 3.780357 2.087961 3.334047 5.788003 5.007465 2.073000 6.992542 6.386053 4.544789 4.875279 2.382717 0.000000 6.343231 5.014099 3.420485 5.575868 2.780113 2.197265 2.806669 4.073150 4.091346 1.094891 3.432003 5.147391 2.168527 3.854148 4.787243 2.301321 4.615520 5.959068 0.000000 6.277454 4.064564 3.420236 7.559058 2.789350 2.197805 4.122091 2.804388 5.098371 3.431918 1.095440 5.150275 3.853420 2.168364 6.425459 4.622234 2.339117 4.523922 4.368109 0.000000 8.698419 7.068525 2.090020 7.963508 4.712324 3.446324 5.129718 5.877657 6.493705 2.182104 3.855239 7.460163 1.095622 3.300988 7.221037 4.605043 6.058676 7.926920 2.503088 4.948002 0.000000 8.652007 6.452410 2.090307 9.412193 4.717882 3.447198 5.926411 5.110404 7.149146 3.856339 2.182130 7.462004 3.301031 1.095746 8.360257 6.061354 4.626589 6.949408 4.948894 2.503429 4.172074 0.000000 1.4451482 0.3121339 0.2616821 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28777 LenC2= 4961 LenP2D= 17215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.22D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -661.735552366785 -661.685345079092 0.050207287693 -661.680408167072 0.004936912020 -661.692859328155 -0.012451161082 -661.943186909719 -0.250327581565 -661.951116437563 -0.007929527844 -661.956066816324 -0.004950378762 -661.957013981409 -0.000947165085 -661.957084530499 -0.000070549090 -661.957116696979 -0.000032166480 -661.957122514693 -0.000005817714 -661.957124111162 -0.000001596469 -661.957073658156 0.000050453006 -661.957073763886 -0.000000105729 -661.957073717055 0.000000046830 -661.957073805576 -0.000000088521 -661.957073812955 -0.000000007379 -661.957073813141 -0.000000000186 -661.957073813176 -0.000000000035 -661.957073813180 -0.000000000004 -661.957073813 20 6.598286616747e+02 -3.240298647231e+03 1.069027597488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70722327e+00 -1.60612874e+00 1.97624866e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.048457847 -0.022798258 0.002482185 0.015611583 -0.007648537 0.000327574 0.012791648 0.003002122 -0.000231166 -0.052585578 0.057616877 -0.006595928 0.009266028 0.036659860 -0.003907970 -0.036218629 -0.001697641 -0.000257580 0.051108722 0.005175969 -0.000323413 -0.015106542 -0.036599056 0.003761163 -0.020495673 -0.024203976 0.003351881 -0.000032773 0.011170414 0.003914985 0.006812791 -0.009863177 -0.005023263 0.004504845 0.040180464 -0.004424878 0.014660838 0.012272075 0.003843501 0.017431297 -0.006094312 -0.003301423 0.041914183 -0.055954671 0.005938188 0.002701676 0.005638437 -0.000628441 0.008034979 -0.002011754 0.000988384 -0.009215586 -0.004725324 0.000921254 -0.005522285 0.002972640 0.002165585 -0.004452368 -0.004424063 -0.002736443 0.002427770 0.006897046 0.002724963 0.004820920 -0.005565134 -0.002989158 0.057616877 0.019666170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.975572769188 -661.975626781259 -0.000054012071 -661.975625110462 0.000001670797 -661.975627539395 -0.000002428933 -661.975627904406 -0.000000365010 -661.975627928773 -0.000000024367 -661.975627930645 -0.000000001872 -661.975627931072 -0.000000000427 -661.975627931126 -0.000000000053 -661.975627931117 0.000000000009 -661.975627931 10 6.587920250616e+02 -3.211173206200e+03 1.055086829247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763269 -14.099204 -14.028285 -14.018282 -10.041353 -10.006139 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105.843216 6.587920250616D+02 PT1066S 2017-07-15T19:37:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C H H H H H H H -0.203611 -0.328120 0.018168 0.018983 0.368281 0.364785 -0.383276 -0.343659 0.187863 -0.335435 -0.334330 0.030135 -0.364864 -0.359570 -0.219972 0.277656 0.272207 0.348373 0.246554 0.237286 0.252024 0.250522 0.00000 -10.00614 -9.98018 -9.97152 -9.96708 -9.96658 -9.96140 -9.95823 -9.95769 -9.94216 -9.94082 -0.98543 -0.91766 -0.88502 -0.84850 -0.80764 -0.77149 -0.72725 -0.71620 -0.65522 -0.63131 -0.60595 -0.59390 -0.54957 -0.51074 -0.49829 -0.48911 -0.46355 -0.45069 -0.44584 -0.43234 -0.40842 -0.39264 -0.39059 -0.37988 -0.37405 -0.35375 -0.34727 -0.33830 -0.31228 -0.30813 -0.30226 -0.27713 -0.26398 -0.23846 -0.22530 -0.22128 -0.12789 -0.10074 -0.07338 -0.05384 -0.02811 -0.00509 0.01357 0.05928 0.06210 0.07335 0.08276 0.08786 0.10468 0.12531 0.12812 0.12914 0.13778 0.14741 0.15860 0.18073 0.18944 0.19403 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90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76327 -14.09920 -14.02828 -14.01828 -10.04135 -10.00614 -9.98018 -9.97152 -9.96708 -9.96658 -9.96140 -9.95823 -9.95769 -9.94216 -9.94082 -0.98543 -0.91766 -0.88502 -0.84850 -0.80764 -0.77149 -0.72725 -0.71620 -0.65522 -0.63131 -0.60595 -0.59390 -0.54957 -0.51074 -0.49829 -0.48911 -0.46355 -0.45069 -0.44584 -0.43234 -0.40842 -0.39264 -0.39059 -0.37988 -0.37405 -0.35375 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1.13432 -0.26848 0.03140 -0.08286 -2.59057 0.28889 -0.12599 2.26379 -0.10909 -0.09621 0.05066 -0.00226 -0.08091 -0.00723 -0.07072 0.03425 -0.06788 -0.06661 0.01193 -0.04855 0.00409 0.00270 -0.13272 -0.00486 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13254 0.85914 0.97644 0.85976 1.05058 1.28095 1.03960 0.23030 0.41720 0.37416 1.15922 0.83104 0.83690 0.72940 0.99025 1.00858 1.10417 0.03511 0.21293 0.43706 1.15983 0.83029 0.89688 0.74652 1.15640 0.91718 0.83151 0.27064 -0.03006 0.21751 1.16047 0.82959 0.95679 0.77114 0.91686 0.95389 0.82175 0.18368 0.18691 0.22164 1.17425 0.81397 0.74739 0.42958 0.91145 0.89920 0.82786 -0.17238 -0.22108 0.23106 1.17438 0.81390 0.75712 0.44401 0.90129 0.90379 0.78878 -0.13008 -0.13287 0.13044 1.17442 0.81384 0.75628 0.60153 0.91854 0.95321 0.72330 0.02382 0.19904 0.20547 1.17438 0.81406 0.76040 0.52479 0.84480 0.97264 0.76794 0.12029 0.14544 0.20186 1.17427 0.81403 0.75014 0.41652 0.91447 0.87918 0.84400 -0.15116 -0.08603 0.23739 1.17436 0.81400 0.75083 0.56187 0.92904 0.89720 0.79617 0.06306 0.11678 0.22491 1.17436 0.81401 0.75007 0.56208 0.91833 0.90390 0.80048 -0.00266 0.19064 0.22262 1.17450 0.81396 0.78665 0.24934 0.84421 0.87978 0.77470 0.06855 0.19213 0.17040 1.17444 0.81414 0.76835 0.50716 0.90165 0.90543 0.77062 0.15249 0.14824 0.20060 1.17444 0.81416 0.76899 0.50017 0.93563 0.86935 0.77340 0.17036 0.12578 0.20303 1.17456 0.81366 0.78312 0.33200 0.86387 0.87598 0.79660 0.19243 0.18778 0.20084 0.51167 0.21224 0.51273 0.21272 0.48493 0.16450 0.51401 0.24791 0.51451 0.25602 0.51548 0.23756 0.51567 0.23883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C H H H H H H H -0.220668 -0.344666 0.003297 -0.002722 0.358709 0.349235 -0.369441 -0.326583 0.207182 -0.328216 -0.333843 0.045778 -0.343118 -0.335312 -0.220842 0.276084 0.274550 0.350575 0.238078 0.229469 0.246963 0.245492 0.00000 1.79156374e+00 -1.63243722e+00 2.20455300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5537 -4.1492 0.5603 6.1860 -133.9482 -75.5613 -86.5537 4.5799 -1.6589 2.8988 -35.2605 23.1265 12.1340 4.5799 -1.6589 2.8988 60.3069 -45.3431 -0.1270 38.1944 -43.8736 -0.2163 -5.8134 0.6776 9.1112 8.2675 -5391.6501 -853.6816 -146.9973 -53.2048 -31.0025 123.1120 2.4483 4.4495 -4.8725 -944.9285 -712.8085 -178.0818 61.7268 -9.0960 -5.6837 0 -661.9756279 5.616E-9 1.21E-4 -26.2152957,17.1939699,9.0213259,3.4050434,-1.233345,2.1551876 C01 [X(C11H7N3O1)] 1.7915637 -1.6324372 0.2204553 @ 0.000032586 0.000012350 -0.000101780 -0.000270996 0.000138088 -0.000060656 0.000048548 -0.000003694 -0.000028356 -0.000347652 0.000369768 -0.000135646 -0.000009555 -0.000092729 0.000010924 -0.000066288 -0.000021089 0.000046463 0.000023985 0.000142383 -0.000004167 0.000242855 0.000014227 -0.000034884 0.000104973 -0.000075035 -0.000194251 -0.000088300 0.000016082 -0.000035960 -0.000099372 0.000005997 0.000001736 -0.000138952 -0.000064773 0.000251105 0.000105887 0.000003449 0.000047896 0.000134085 0.000019233 0.000028098 0.000301694 -0.000343503 0.000243522 0.000017353 0.000023752 -0.000001204 -0.000011463 -0.000067811 0.000010209 0.000047390 -0.000085601 0.000008543 -0.000037880 0.000033370 0.000012160 0.000002637 -0.000031760 -0.000030370 -0.000002729 0.000016401 -0.000002412 0.000011194 -0.000009104 -0.000030969 190.13719999999995 AuxInfo=1/0/N:10,11,13,14,7,15,8,6,9,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.2,15.1/rA:22O1NN2N1C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s5;s2s5;s7;s6;s6;s1s2s9;s3s10;s3s11;s4s9;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000131989 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H7N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:10,11,13,14,7,15,8,6,9,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.2,15.1/rA:22O1NN2N1C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s5;s2s5;s7;s6;s6;s1s2s9;s3s10;s3s11;s4s9;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9518.inp" -scrdir="/scratch/" chk=000131989-Freq.chk nprocshared=8 mem=21GB #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 000131989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000122 0.009536 0.002347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.138099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.3187119036 164 388 164 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:10,11,13,14,7,15,8,6,9,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.2,15.1/rA:22O1NN2N1C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s5;s2s5;s7;s6;s6;s1s2s9;s3s10;s3s11;s4s9;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337251 0.000000 8.551873 6.566678 0.000000 3.720031 4.890919 8.585000 0.000000 4.193438 2.411253 4.359775 4.937361 0.000000 5.677480 3.774731 2.875060 6.075566 1.484730 0.000000 3.693013 2.754745 5.262767 3.550581 1.437296 2.554986 0.000000 3.619588 1.372310 5.224354 5.444859 1.397250 2.512328 2.413949 0.000000 2.456208 2.419547 6.632081 2.629230 2.483847 3.844610 1.397403 2.815680 0.000000 6.552999 4.901597 2.450816 6.246292 2.534291 1.421497 3.055393 3.751585 4.430637 0.000000 6.517571 4.381647 2.450090 7.321816 2.540189 1.422084 3.800162 3.031198 4.981487 2.422180 0.000000 1.262102 1.435251 7.294743 3.567673 2.935055 4.419750 2.504402 2.500634 1.474366 5.303793 5.305523 0.000000 7.931936 6.165582 1.366925 7.567249 3.818873 2.448057 4.442544 4.918427 5.828775 1.411332 2.759998 6.676105 0.000000 7.903413 5.776302 1.367164 8.444098 3.822558 2.448611 4.964713 4.414379 6.241871 2.760985 1.410781 6.677100 2.324065 0.000000 2.921330 3.737910 7.652357 1.195631 3.795333 5.017657 2.463348 4.249315 1.433658 5.343399 6.232388 2.488578 6.711494 7.412419 0.000000 4.592118 3.849653 5.080947 3.507348 2.190758 2.773357 1.095080 3.408475 2.146919 2.785431 4.094098 3.486073 4.091555 5.040335 2.669329 0.000000 4.439862 2.103112 5.088035 6.535666 2.186351 2.774258 3.432434 1.093330 3.906584 4.090334 2.803878 3.448061 5.040028 4.106617 5.340048 4.351623 0.000000 2.483325 1.025984 7.281615 5.640657 3.340226 4.598086 3.780357 2.087960 3.334046 5.788002 5.007464 2.073000 6.992541 6.386052 4.544789 4.875278 2.382717 0.000000 6.343230 5.014099 3.420486 5.575868 2.780113 2.197265 2.806668 4.073150 4.091345 1.094891 3.432004 5.147391 2.168527 3.854148 4.787243 2.301320 4.615519 5.959068 0.000000 6.277454 4.064563 3.420235 7.559058 2.789350 2.197804 4.122090 2.804388 5.098370 3.431918 1.095439 5.150275 3.853419 2.168363 6.425459 4.622233 2.339116 4.523922 4.368109 0.000000 8.698419 7.068524 2.090020 7.963509 4.712324 3.446324 5.129718 5.877658 6.493705 2.182105 3.855240 7.460163 1.095622 3.300988 7.221038 4.605044 6.058675 7.926920 2.503089 4.948002 0.000000 8.652007 6.452410 2.090306 9.412193 4.717881 3.447198 5.926411 5.110404 7.149146 3.856340 2.182130 7.462004 3.301031 1.095746 8.360257 6.061354 4.626589 6.949408 4.948894 2.503429 4.172074 0.000000 C11H7N3O 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 0 190.13719999999995 AuxInfo=1/0/N:10,11,13,14,7,15,8,6,9,5,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.2,15.1/rA:22O1NN2N1C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s5;s2s5;s7;s6;s6;s1s2s9;s3s10;s3s11;s4s9;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4451480 0.3121339 0.2616821 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= 5460 NPrTT= 28777 LenC2= 4961 LenP2D= 17215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.22D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -661.764210108997 -661.699275052518 0.064935056479 -661.694927621362 0.004347431155 -661.673058757288 0.021868864074 -661.964643660068 -0.291584902780 -661.967837080945 -0.003193420877 -661.974113929471 -0.006276848526 -661.975537981927 -0.001424052455 -661.975614805970 -0.000076824044 -661.975638776114 -0.000023970144 -661.975642261863 -0.000003485749 -661.975629620016 0.000012641847 -661.975625556831 0.000004063185 -661.975629969175 -0.000004412344 -661.975630123219 -0.000000154043 -661.975630149757 -0.000000026538 -661.975630153171 -0.000000003414 -661.975630153721 -0.000000000550 -661.975630153763 -0.000000000042 -661.975630153776 -0.000000000013 -661.975630154 20 6.587920191125e+02 -3.211173173975e+03 1.055086812805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885041. IVT= 101846 IEndB= 101846 NGot= 2818572288 MDV= 2726933228 LenX= 2726933228 LenY= 2726905891 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789920. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.35D-15 1.45D-09 XBig12= 7.19D+02 1.87D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.35D-15 1.45D-09 XBig12= 2.79D+02 3.43D+00. 66 vectors produced by pass 2 Test12= 8.35D-15 1.45D-09 XBig12= 1.40D+00 1.82D-01. 66 vectors produced by pass 3 Test12= 8.35D-15 1.45D-09 XBig12= 1.86D-03 7.26D-03. 60 vectors produced by pass 4 Test12= 8.35D-15 1.45D-09 XBig12= 4.00D-07 9.84D-05. 13 vectors produced by pass 5 Test12= 8.35D-15 1.45D-09 XBig12= 3.10D-11 7.13D-07. 2 vectors produced by pass 6 Test12= 8.35D-15 1.45D-09 XBig12= 2.95D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.049 6.898 148.261 -1.107 -5.402 62.252 492.516 20.781 343.373 -3.184 -13.631 100.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT739.300S 2017-07-15T19:39:20.000+02:00 -18.76327 -14.09920 -14.02829 -14.01828 -10.04135 -10.00614 -9.98017 -9.97152 -9.96708 -9.96658 -9.96139 -9.95823 -9.95769 -9.94216 -9.94083 -0.98543 -0.91766 -0.88502 -0.84850 -0.80764 -0.77149 -0.72725 -0.71620 -0.65522 -0.63131 -0.60595 -0.59390 -0.54957 -0.51074 -0.49829 -0.48911 -0.46355 -0.45069 -0.44584 -0.43234 -0.40842 -0.39264 -0.39059 -0.37989 -0.37405 -0.35375 -0.34727 -0.33830 -0.31228 -0.30813 -0.30226 -0.27713 -0.26398 -0.23846 -0.22530 -0.22128 -0.12789 -0.10074 -0.07338 -0.05384 -0.02811 -0.00509 0.01357 0.05928 0.06210 0.07335 0.08276 0.08786 0.10468 0.12531 0.12812 0.12914 0.13778 0.14741 0.15860 0.18073 0.18944 0.19403 0.20725 0.21815 0.22115 0.22826 0.24815 0.25909 0.26876 0.27143 0.27996 0.28559 0.29510 0.30171 0.31345 0.31908 0.32083 0.33032 0.33534 0.34499 0.35320 0.36157 0.36520 0.37955 0.38970 0.39702 0.40951 0.41384 0.42387 0.43589 0.44168 0.44510 0.46197 0.47023 0.48092 0.51039 0.52329 0.53252 0.55288 0.56761 0.58095 0.59431 0.61015 0.61261 0.61730 0.62438 0.64931 0.65411 0.69397 0.74575 0.77497 0.78534 0.79757 0.81913 0.83051 0.84545 0.85372 0.87329 0.91279 0.92320 0.93338 0.96820 0.99594 1.01405 1.02734 1.04877 1.06855 1.11457 1.14404 1.15181 1.18807 1.26355 1.28310 1.31882 1.34312 1.37920 1.47147 1.68335 22.23745 22.40977 22.48076 22.49231 22.54126 22.56586 22.60323 22.64379 22.65444 22.69179 22.71691 31.41294 31.47486 31.48944 41.54012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C H H H H H H H -0.220671 -0.344641 0.003296 -0.002723 0.358689 0.349186 -0.369429 -0.326588 0.207208 -0.328213 -0.333799 0.045747 -0.343109 -0.335310 -0.220840 0.276086 0.274547 0.350573 0.238081 0.229460 0.246965 0.245486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C C C C C C C C -0.220671 0.005932 0.003296 -0.002723 0.358689 0.349186 -0.093343 -0.052041 0.207208 -0.090133 -0.104338 0.045747 -0.096144 -0.089824 -0.220840 0.00000 -1.74457696e+00 -1.67839753e+00 -2.50294739e-01 2.38048766e+02 6.89775600e+00 1.48260862e+02 -1.10708522e+00 -5.40154730e+00 6.22521071e+01 -9.3991 -8.3109 -1.6182 -0.0006 -0.0005 0.0002 46.7715 66.9089 86.7332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.7434 66.9054 86.7325 120.0998 147.5629 189.3352 277.7635 294.3752 353.2149 367.6247 376.3273 414.7382 462.2442 482.1077 529.0396 579.4400 593.1130 617.7863 661.8896 678.8880 739.5107 747.7527 763.4302 786.1108 825.7766 875.3784 898.1549 903.9017 943.7259 961.8305 963.0753 975.0444 1043.7216 1057.8013 1066.9387 1092.6071 1198.9714 1226.6786 1245.7259 1290.3439 1307.4752 1327.8165 1339.7916 1384.6307 1409.2076 1433.5790 1472.2467 1534.4138 1549.7495 1584.8019 1610.1042 1655.0787 2184.5350 3130.6386 3134.6124 3151.5826 3153.5559 3160.4502 3170.1011 3506.6358 4.3241 8.4912 7.8233 5.6506 8.1850 7.8064 8.3827 7.2772 7.1670 2.5646 4.3726 6.0284 8.0549 3.8282 4.2751 7.7570 5.8882 3.8048 6.9025 7.3853 2.0619 3.0713 5.8783 2.3292 1.4780 1.2629 4.4234 1.7025 1.5035 4.4044 1.4331 1.5504 3.0487 3.8397 2.4663 1.6391 2.5750 1.2656 1.6361 3.4324 3.0522 1.8160 1.7157 2.5573 2.1542 2.5361 2.1652 5.7307 7.3577 5.4401 4.4126 7.0988 12.6279 1.0873 1.0881 1.0947 1.0946 1.0982 1.0941 1.0780 0.0056 0.0224 0.0347 0.0480 0.1050 0.1649 0.3811 0.3715 0.5268 0.2042 0.3649 0.6109 1.0140 0.5242 0.7050 1.5345 1.2204 0.8556 1.7817 2.0055 0.6644 1.0118 2.0186 0.8481 0.5938 0.5702 2.1023 0.8196 0.7890 2.4007 0.7832 0.8684 1.9568 2.5313 1.6541 1.1529 2.1809 1.1221 1.4959 3.3671 3.0742 1.8864 1.8145 2.8886 2.5205 3.0708 2.7651 7.9495 10.4115 8.0502 6.7399 11.4571 35.5058 6.2784 6.2995 6.4065 6.4134 6.4631 6.4780 7.8100 0.9765 6.6258 5.0211 0.8719 0.7007 1.3375 0.1703 2.8922 1.9320 0.2339 1.0319 1.8653 8.3675 25.6830 9.3916 11.6128 13.3952 5.1751 1.4780 7.2193 24.4481 2.5329 1.2415 97.6810 58.8427 0.1175 10.7301 1.5851 11.1456 2.1407 0.4266 0.9250 2.9853 3.7575 16.4378 0.4677 3.4618 0.5110 89.2614 10.3314 26.3602 7.1141 5.3647 3.3699 15.8147 5.4282 14.1385 15.5843 48.3159 176.8147 32.6633 470.8381 14.5567 9.7738 13.0615 17.1057 19.6857 3.7310 1.6059 78.7108 8 7 7 7 6 6 6 6 6 6 6 6 6 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