Gaussian 09 GINC-KIMIK2133 CBGUSER 000035526 EM64L-G09RevD.01 5-May-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 144.1533 0 1 AuxInfo=1/0/N:9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.1/rA:24S1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28402.inp" -scrdir="/scratch/" chk=000035526.chk nprocshared=8 mem=31GB #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 000035526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 6 4 6 7 5 6 8 5 11 12 13 14 9 15 16 10 17 18 19 20 21 22 23 24 1.6715 1.4487 1.4134 1.4543 1.4487 1.4134 1.4544 1.5168 1.0941 1.0947 1.094 1.0946 1.5167 1.0938 1.0949 1.5166 1.0939 1.0951 1.0948 1.0948 1.0945 1.0947 1.0949 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 4 4 6 5 5 6 2 2 2 5 5 11 3 3 3 4 4 13 1 1 2 2 2 2 9 9 15 3 3 3 10 10 17 7 7 7 19 19 20 8 8 8 22 22 23 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 6 8 8 5 11 12 11 12 12 4 13 14 13 14 14 2 3 3 9 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 111.1498 119.8708 128.6763 111.1525 119.8711 128.6712 104.6054 110.5872 108.7194 112.1385 111.1838 109.478 104.6024 110.5907 108.7201 112.1392 111.1782 109.4816 126.6063 126.6032 106.7904 110.1415 109.5047 108.7568 109.5569 110.9821 107.8543 110.1424 109.5149 108.7518 109.556 110.9817 107.8496 111.361 111.4583 110.1962 107.6901 107.8962 108.0971 111.3683 111.4591 110.2033 107.6834 107.894 108.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 7 7 4 4 4 6 6 6 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 2 2 2 11 11 11 12 12 12 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 11 12 5 11 12 1 3 1 3 9 15 16 9 15 16 4 13 14 4 13 14 1 2 1 2 10 17 18 10 17 18 3 13 14 3 13 14 3 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 -10.9729 -131.8953 107.8815 174.8144 53.892 -66.3311 -175.5429 4.4571 -1.9738 178.0263 82.1761 -157.282 -39.6499 -90.9051 29.6368 147.2689 -10.9839 -131.9072 107.8627 174.823 53.8997 -66.3304 -175.5248 4.4752 -1.9769 178.023 82.151 -157.3013 -39.6719 -90.9074 29.6404 147.2697 12.8934 132.7844 -104.2757 132.7818 -107.3271 15.6127 -104.2793 15.6117 138.5516 -61.7575 58.5286 178.5432 177.732 -61.982 58.0327 58.7385 179.0245 -60.9608 -61.7525 58.5306 178.5415 177.7244 -61.9925 58.0184 58.7376 179.0207 -60.9684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20754 LenC2= 4104 LenP2D= 14000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.47D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00397 0.00546 0.00576 0.00972 0.01083 0.01247 0.01367 0.01765 0.04234 0.04236 0.04372 0.04617 0.05491 0.05532 0.05584 0.05597 0.05826 0.05833 0.05834 0.06291 0.08158 0.08217 0.08975 0.09706 0.09861 0.10623 0.12970 0.12991 0.15838 0.16000 0.16000 0.16002 0.16017 0.16414 0.22049 0.22228 0.22722 0.23618 0.23753 0.25001 0.25750 0.30025 0.30696 0.32335 0.34235 0.34239 0.34254 0.34260 0.34262 0.34269 0.34279 0.34296 0.34316 0.34351 0.34368 0.34374 0.34568 0.34978 0.35325 0.37508 0.37675 0.39690 0.40789 0.41415 0.42669 RFO step: Lambda=-1.47434579D-07. 1 2 3 0.00152822 0.00000138 0.00000000 0.00000525 0.00000516 0.00000516 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.24964 2.79781 2.62723 2.77212 2.79784 2.62725 2.77212 2.93678 2.08708 2.09700 2.08707 2.09700 2.92137 2.08823 2.09287 2.92139 2.08824 2.09286 2.08949 2.08571 2.08863 2.08949 2.08571 2.08863 1.94648 2.13871 2.16240 1.94653 2.13869 2.16241 1.78654 1.93974 1.93708 1.96234 1.94501 1.89251 1.78660 1.93975 1.93707 1.96249 1.94483 1.89249 2.20109 2.20110 1.88100 1.98229 1.85732 1.88895 1.91119 1.93076 1.88995 1.98235 1.85728 1.88889 1.91121 1.93076 1.88995 1.95551 1.91925 1.91883 1.89877 1.88131 1.88857 1.95551 1.91925 1.91886 1.89876 1.88130 1.88857 -0.31008 -2.40863 1.76693 3.10522 1.00667 -1.10095 -3.01456 0.12880 -0.15107 2.99228 1.27199 -2.90716 -0.87920 -1.56182 0.54221 2.57017 -0.30907 -2.40783 1.76776 3.10603 1.00727 -1.10032 -3.01272 0.12712 -0.14903 2.99081 1.27213 -2.90698 -0.87906 -1.56192 0.54215 2.57007 0.35314 2.43603 -1.71823 2.43591 -1.76439 0.36454 -1.71829 0.36460 2.49353 -1.06528 1.04867 3.12633 -3.13866 -1.02471 1.05295 1.06284 -3.10639 -1.02873 -1.06523 1.04870 3.12637 -3.13863 -1.02469 1.05298 1.06286 -3.10639 -1.02872 0.00010 0.00001 -0.00004 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00025 -0.00001 -0.00006 -0.00016 -0.00002 -0.00008 -0.00016 0.00016 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00002 0.00008 -0.00003 0.00002 0.00008 0.00001 0.00005 -0.00002 0.00001 0.00005 -0.00002 0.00007 0.00027 -0.00012 0.00002 0.00028 -0.00013 -0.00006 -0.00005 0.00008 0.00006 0.00000 -0.00003 -0.00010 -0.00005 0.00009 -0.00005 0.00013 -0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00012 -0.00007 0.00004 0.00008 0.00011 -0.00009 -0.00009 -0.00003 0.00002 0.00008 0.00011 0.00000 -0.00001 -0.00028 0.00013 0.00015 0.00001 0.00000 -0.00001 -0.00030 0.00013 0.00016 0.00002 0.00035 0.00034 0.00035 -0.00056 -0.00057 -0.00056 0.00066 -0.00058 0.00166 0.00042 0.00102 0.00096 0.00099 -0.00005 -0.00010 -0.00007 -0.00036 -0.00022 -0.00023 -0.00114 -0.00100 -0.00101 -0.00065 0.00060 0.00022 0.00147 0.00094 0.00086 0.00092 0.00003 -0.00006 0.00001 -0.00001 -0.00016 -0.00012 -0.00007 -0.00022 -0.00018 -0.00007 -0.00022 -0.00018 -0.00069 -0.00054 -0.00070 -0.00055 -0.00039 -0.00055 -0.00075 -0.00059 -0.00076 -0.00071 -0.00055 -0.00071 -0.00056 -0.00039 -0.00055 -0.00075 -0.00059 -0.00075 0.00011 0.00003 -0.00005 0.00014 0.00001 -0.00007 0.00014 -0.00016 -0.00007 -0.00003 -0.00007 -0.00003 0.00009 -0.00004 -0.00011 0.00008 -0.00005 -0.00011 -0.00003 -0.00007 0.00001 -0.00003 -0.00007 0.00000 -0.00019 -0.00009 0.00019 -0.00022 -0.00008 0.00019 0.00001 0.00012 -0.00017 0.00009 -0.00021 0.00013 -0.00003 0.00012 -0.00016 0.00000 -0.00010 0.00014 -0.00009 -0.00009 0.00018 -0.00002 0.00017 -0.00002 -0.00006 -0.00008 0.00003 -0.00006 0.00019 0.00001 -0.00007 -0.00008 0.00002 -0.00011 -0.00013 0.00033 -0.00006 -0.00005 0.00002 -0.00011 -0.00013 0.00031 -0.00005 -0.00005 0.00003 -0.00018 -0.00035 -0.00049 0.00012 -0.00005 -0.00018 0.00074 -0.00031 0.00037 -0.00068 0.00056 0.00059 0.00070 0.00097 0.00100 0.00111 -0.00078 -0.00083 -0.00099 -0.00036 -0.00041 -0.00056 -0.00036 0.00069 -0.00084 0.00021 0.00049 0.00049 0.00062 0.00103 0.00104 0.00117 0.00059 0.00071 0.00083 0.00079 0.00091 0.00103 0.00087 0.00100 0.00111 0.00119 0.00096 0.00111 0.00103 0.00080 0.00095 0.00109 0.00086 0.00100 0.00116 0.00094 0.00108 0.00101 0.00079 0.00093 0.00108 0.00085 0.00099 0.00037 0.00002 -0.00012 -0.00003 -0.00001 -0.00015 -0.00002 0.00001 -0.00005 -0.00001 -0.00005 0.00000 0.00007 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00010 0.00018 0.00008 -0.00018 0.00021 0.00006 -0.00002 0.00007 -0.00009 0.00014 -0.00021 0.00011 -0.00011 0.00006 -0.00008 -0.00005 0.00003 0.00013 -0.00007 -0.00008 0.00016 -0.00006 0.00005 -0.00009 -0.00002 -0.00001 0.00013 -0.00015 0.00010 -0.00001 -0.00005 0.00000 0.00013 -0.00011 -0.00014 0.00005 0.00007 0.00010 0.00004 -0.00010 -0.00014 0.00001 0.00008 0.00011 0.00005 0.00017 -0.00002 -0.00014 -0.00044 -0.00062 -0.00074 0.00140 -0.00089 0.00204 -0.00026 0.00158 0.00156 0.00169 0.00092 0.00090 0.00104 -0.00115 -0.00106 -0.00121 -0.00150 -0.00141 -0.00157 -0.00100 0.00130 -0.00061 0.00168 0.00143 0.00135 0.00154 0.00106 0.00098 0.00117 0.00058 0.00056 0.00071 0.00071 0.00070 0.00085 0.00080 0.00078 0.00093 0.00050 0.00042 0.00041 0.00049 0.00041 0.00039 0.00034 0.00026 0.00025 0.00045 0.00039 0.00037 0.00045 0.00039 0.00037 0.00033 0.00027 0.00024 3.25001 2.79784 2.62711 2.77209 2.79783 2.62710 2.77209 2.93679 2.08703 2.09699 2.08703 2.09700 2.92144 2.08821 2.09283 2.92144 2.08821 2.09283 2.08946 2.08569 2.08862 2.08946 2.08569 2.08862 1.94637 2.13889 2.16248 1.94636 2.13889 2.16248 1.78652 1.93981 1.93699 1.96248 1.94480 1.89261 1.78650 1.93981 1.93700 1.96244 1.94486 1.89262 2.20102 2.20101 1.88115 1.98223 1.85737 1.88886 1.91117 1.93075 1.89008 1.98221 1.85738 1.88888 1.91117 1.93076 1.89008 1.95540 1.91911 1.91887 1.89884 1.88141 1.88861 1.95540 1.91911 1.91887 1.89885 1.88141 1.88861 -0.30991 -2.40865 1.76680 3.10479 1.00605 -1.10169 -3.01315 0.12791 -0.14903 2.99202 1.27357 -2.90561 -0.87751 -1.56090 0.54311 2.57121 -0.31022 -2.40889 1.76655 3.10452 1.00585 -1.10189 -3.01372 0.12841 -0.14964 2.99249 1.27356 -2.90563 -0.87752 -1.56086 0.54313 2.57125 0.35371 2.43659 -1.71752 2.43662 -1.76369 0.36539 -1.71750 0.36538 2.49446 -1.06478 1.04910 3.12674 -3.13817 -1.02430 1.05335 1.06318 -3.10613 -1.02848 -1.06478 1.04910 3.12674 -3.13817 -1.02430 1.05335 1.06319 -3.10612 -1.02848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000017 0.005755 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.352181e-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 R24 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 6 4 6 7 5 6 8 5 11 12 13 14 9 15 16 10 17 18 19 20 21 22 23 24 1.7196 1.4805 1.3903 1.4669 1.4806 1.3903 1.4669 1.5541 1.1044 1.1097 1.1044 1.1097 1.5459 1.105 1.1075 1.5459 1.105 1.1075 1.1057 1.1037 1.1053 1.1057 1.1037 1.1053 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 4 4 6 5 5 6 2 2 2 5 5 11 3 3 3 4 4 13 1 1 2 2 2 2 9 9 15 3 3 3 10 10 17 7 7 7 19 19 20 8 8 8 22 22 23 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 4 4 7 7 4 4 4 6 6 6 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 2 2 2 11 11 11 12 12 12 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 11 12 5 11 12 1 3 1 3 9 15 16 9 15 16 4 13 14 4 13 14 1 2 1 2 10 17 18 10 17 18 3 13 14 3 13 14 3 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 -17.7664 -138.0045 101.2379 177.9162 57.6782 -63.0795 -172.7213 7.3794 -8.6556 171.4452 72.8798 -166.5681 -50.3744 -89.4858 31.0663 147.26 -17.7085 -137.9588 101.2853 177.9624 57.7121 -63.0439 -172.616 7.2832 -8.5387 171.3606 72.8876 -166.5577 -50.3665 -89.4916 31.0631 147.2543 20.2332 139.574 -98.4473 139.5673 -101.092 20.8868 -98.4508 20.8899 142.8687 -61.036 60.0846 179.1256 -179.8319 -58.7113 60.3297 60.8965 -177.9829 -58.942 -61.0334 60.0863 179.1278 -179.8301 -58.7104 60.331 60.8974 -177.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.1/rA:24S1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758502 0.000000 2.758417 2.269267 0.000000 3.980240 1.448666 2.346762 0.000000 3.980204 2.346806 1.448670 1.516805 0.000000 1.671500 1.413430 1.413374 2.360929 2.360925 0.000000 3.325700 1.454346 3.694163 2.512445 3.736622 2.584974 0.000000 3.325527 3.694243 1.454441 3.736689 2.512536 2.584956 5.082364 0.000000 3.951386 2.436112 4.432999 3.224673 4.483240 3.387309 1.516712 5.766199 0.000000 3.951194 4.432979 2.436076 4.483045 3.224436 3.387218 5.766098 1.516559 6.726553 0.000000 4.728274 2.100073 3.191573 1.094085 2.179101 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3.202886 4.993366 4.478137 1.793224 0.000000 2.733085 3.950954 2.071038 4.398458 3.447973 2.624024 5.116540 1.105047 5.726343 2.179859 5.321888 4.847958 3.777930 3.913473 5.063300 5.966598 0.000000 4.181033 4.318656 2.096350 4.137474 2.792786 3.343882 5.707891 1.107495 6.280421 2.196040 4.993228 4.478940 2.652288 3.202320 5.966663 6.399357 1.793225 0.000000 4.704602 2.830880 4.601583 3.075900 4.452817 3.841935 2.212572 5.972085 1.105709 7.060078 3.463670 2.546300 4.851313 5.271714 3.114253 2.572654 6.094565 6.347958 0.000000 3.458661 2.791116 4.246848 3.672382 4.686273 3.215473 2.184774 5.398733 1.103710 6.549166 4.369798 3.408340 5.189785 5.569223 2.508126 3.106310 5.205184 5.909345 1.796388 0.000000 4.623278 3.461040 5.461956 4.277462 5.616389 4.334861 2.185618 6.758356 1.105256 7.711665 4.568180 4.087997 6.231241 6.320259 2.519006 2.528348 6.686807 7.347915 1.786334 1.789436 0.000000 4.703497 4.600789 2.830934 4.452511 3.076055 3.842065 5.970823 2.212578 7.059744 1.105709 4.850523 5.271911 3.464389 2.546122 6.093010 6.345998 3.114273 2.572660 7.243430 6.998256 8.029458 0.000000 3.457108 4.245993 2.791205 4.685954 3.672588 3.215674 5.397275 2.184783 6.548518 1.103709 5.189158 5.569173 4.370311 3.408564 5.203377 5.907267 2.508152 3.106312 6.997918 6.383756 7.408232 1.796380 0.000000 4.622425 5.461442 3.461098 5.616258 4.277562 4.334994 6.757557 2.185648 7.711989 1.105257 6.230682 6.320629 4.568699 4.087795 6.685609 7.346437 2.519071 2.528373 8.030159 7.409277 8.667068 1.786330 1.789432 0.000000 1.6951613 0.8407932 0.6145055 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= 133 133 133 133 134 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20754 LenC2= 4100 LenP2D= 13946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.54D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -781.922484005751 -781.982186626388 -0.059702620638 -782.101050982875 -0.118864356487 -782.102069755202 -0.001018772327 -782.108055485578 -0.005985730376 -782.108131049705 -0.000075564127 -782.108143995327 -0.000012945623 -782.108151537515 -0.000007542188 -782.108130178912 0.000021358603 -782.108130342012 -0.000000163101 -782.108130333661 0.000000008351 -782.108130349855 -0.000000016194 -782.108130351572 -0.000000001717 -782.108130351606 -0.000000000034 -782.108130351598 0.000000000008 -782.108130352 15 7.796034455985e+02 -3.138817196850e+03 9.272292018940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 4160749568 MDV= 4117274993 LenX= 4117274993 LenY= 4117256056 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42889211e-04 -2.09186496e+00 1.07513707e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000005145 0.025152575 0.000002029 -0.024857034 0.015763787 0.007943801 0.024773186 0.015778898 -0.007963593 0.010996230 -0.007964321 -0.002721505 -0.010955701 -0.007918815 0.002755486 0.000024704 -0.030694704 0.000002182 -0.008576610 0.008736647 -0.004819746 0.008604695 0.008665897 0.004700086 0.010924130 0.000314995 -0.006452442 -0.010990889 0.000388343 0.006541980 0.002939499 -0.006430168 0.004166587 0.004823800 -0.008828598 -0.006192120 -0.002960137 -0.006462486 -0.004216404 -0.004840122 -0.008833019 0.006206447 -0.003305541 0.006576861 0.003279400 0.001887049 -0.005481568 0.005454819 0.003330524 0.006547415 -0.003264334 -0.001855760 -0.005426737 -0.005405734 0.001467705 -0.006428393 -0.003365519 -0.003161746 0.004852356 -0.001465264 0.007667763 0.001668676 0.000225927 -0.001469420 -0.006460400 0.003372032 0.003148464 0.004829907 0.001439422 -0.007619933 0.001652852 -0.000223537 0.030694704 0.008704563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.119194361801 -782.119254217207 -0.000059855406 -782.119253703804 0.000000513404 -782.119254408551 -0.000000704748 -782.119254437885 -0.000000029333 -782.119254445071 -0.000000007186 -782.119254445379 -0.000000000308 -782.119254445393 -0.000000000014 -782.119254445385 0.000000000008 -782.119254445 9 7.790955582550e+02 -3.130137297441e+03 9.232131450980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 4160749568 MDV= 4117274993 LenX= 4117274993 LenY= 4117256056 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= 9316 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 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 -88.009555 -14.027852 -14.027848 -9.987492 -9.951552 -9.951478 -9.930054 -9.930048 -9.885502 -9.885494 -7.611413 -5.635682 -5.626652 -5.622685 -0.923853 -0.832131 -0.722509 -0.701193 -0.668178 -0.618546 -0.593364 -0.590655 -0.543844 -0.486213 -0.458577 -0.451242 -0.435372 -0.399924 -0.399659 -0.380493 -0.380448 -0.356892 -0.354588 -0.338605 -0.325983 -0.325523 -0.312830 -0.302975 -0.299244 -0.298569 -0.187431 -0.171131 -0.160757 -0.017167 0.053525 0.068535 0.070121 0.099636 0.101512 0.105035 0.106055 0.122913 0.132549 0.134905 0.135959 0.152867 0.155179 0.164901 0.173219 0.173676 0.188179 0.190623 0.196469 0.203712 0.220434 0.226056 0.233202 0.242973 0.265910 0.266147 0.271287 0.280991 0.290882 0.291849 0.300705 0.323595 0.325674 0.341706 0.384403 0.390196 0.394035 0.413624 0.417772 0.426496 0.435711 0.456003 0.469455 0.509239 0.554351 0.563766 0.618342 0.622156 0.684782 0.699979 0.700371 0.777782 0.799806 0.814154 0.860404 0.872002 0.898753 0.901290 0.958125 0.961314 0.964738 1.016932 1.049833 1.064877 1.068210 1.080203 1.091284 1.099507 1.100650 1.137795 1.139549 1.171501 1.196414 1.274068 1.276100 1.351518 1.425958 1.482693 5.175910 5.226593 5.232704 7.445884 22.411131 22.492095 22.522088 22.536249 22.604151 22.630158 22.633557 31.494132 31.501938 191.687924 121.096220 22.046412 22.046428 15.959320 15.958927 15.957300 15.958955 15.959482 15.957380 15.957393 18.391459 17.449597 17.464810 17.468982 1.763509 1.918978 1.523619 1.585411 1.522626 1.993141 1.463346 1.520412 1.500427 1.607046 1.007588 1.395517 1.289373 1.304068 1.047721 1.182243 1.157138 1.267060 1.262867 1.164588 1.172314 1.192879 1.688910 1.133546 1.299182 1.491637 1.816686 1.779758 1.823527 1.964654 1.709658 1.120605 1.172375 1.071227 1.605384 1.075635 1.533121 1.751890 1.510496 1.024029 1.323915 1.319566 1.188285 1.221897 1.183713 1.019853 1.304554 1.232918 1.155545 1.297758 1.271070 1.490554 1.003680 1.264236 1.458506 1.359140 1.343839 1.507848 1.631209 1.543787 1.290973 2.243002 1.562359 2.419678 1.878560 1.949129 2.020702 2.993524 2.633883 1.990137 2.171868 1.771829 2.323217 2.040596 2.059414 2.888573 2.403124 2.766834 2.639122 2.272284 2.430324 2.662064 2.521259 2.491369 2.920906 3.009260 2.996101 3.053023 2.972442 3.001044 2.849176 2.586525 2.572832 2.654618 2.594027 2.669304 2.547461 2.649198 2.633084 2.684917 2.647905 2.681371 2.843417 2.890137 3.201042 2.742159 3.847117 3.576580 13.856356 13.924829 13.847155 29.736565 57.393497 57.408828 57.408539 57.409222 57.380892 57.381523 57.380310 80.070773 80.076214 495.150047 7.790955582550D+02 PT788.700S Fri May 5 13:36:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N N C C C C C C C H H H H H H H H H H H H H H -0.007577 -0.097980 -0.097991 -0.394726 -0.394725 -0.178027 -0.344087 -0.344007 -0.670713 -0.670724 0.230463 0.230936 0.230510 0.230943 0.253594 0.203783 0.253599 0.203747 0.207403 0.254290 0.219795 0.207435 0.254274 0.219788 0.00000 -9.95148 -9.93005 -9.93005 -9.88550 -9.88549 -7.61141 -5.63568 -5.62665 -5.62269 -0.92385 -0.83213 -0.72251 -0.70119 -0.66818 -0.61855 -0.59336 -0.59065 -0.54384 -0.48621 -0.45858 -0.45124 -0.43537 -0.39992 -0.39966 -0.38049 -0.38045 -0.35689 -0.35459 -0.33860 -0.32598 -0.32552 -0.31283 -0.30298 -0.29924 -0.29857 -0.18743 -0.17113 -0.16076 -0.01717 0.05352 0.06853 0.07012 0.09964 0.10151 0.10503 0.10605 0.12291 0.13255 0.13490 0.13596 0.15287 0.15518 0.16490 0.17322 0.17368 0.18818 0.19062 0.19647 0.20371 0.22043 0.22606 0.23320 0.24297 0.26591 0.26615 0.27129 0.28099 0.29088 0.29185 0.30071 0.32360 0.32567 0.34171 0.38440 0.39020 0.39403 0.41362 0.41777 0.42650 0.43571 0.45600 0.46945 0.50924 0.55435 0.56377 0.61834 0.62216 0.68478 0.69998 0.70037 0.77778 0.79981 0.81415 0.86040 0.87200 0.89875 0.90129 0.95813 0.96131 0.96474 1.01693 1.04983 1.06488 1.06821 1.08020 1.09128 1.09951 1.10065 1.13779 1.13955 1.17150 1.19641 1.27407 1.27610 1.35152 1.42596 1.48269 5.17591 5.22659 5.23270 7.44588 22.41113 22.49209 22.52209 22.53625 22.60415 22.63016 22.63356 31.49413 31.50194 191.68792 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 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-0.05635 -0.08308 -0.08110 -0.00512 -0.00556 -0.01105 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74102 1.22740 0.97713 1.00962 1.06009 0.84962 1.80789 1.78715 1.80126 0.21041 0.21387 0.21186 0.80711 0.54177 0.71499 0.95106 0.28861 0.85355 1.15917 0.83114 0.82082 0.68249 0.97497 0.92474 1.18267 0.11286 0.02690 0.39100 1.15917 0.83114 0.82080 0.68249 0.97477 0.92476 1.18287 0.11274 0.02694 0.39112 1.17432 0.81423 0.73385 0.63052 0.88114 0.80158 0.95350 0.09231 0.07901 0.21972 1.17432 0.81423 0.73385 0.63049 0.88112 0.80159 0.95349 0.09228 0.07903 0.21968 1.17456 0.81425 0.77940 0.44887 0.81643 0.93268 0.75874 0.15826 0.01786 0.24661 1.17432 0.81431 0.73505 0.61598 0.77434 0.95790 0.90320 0.05338 0.18256 0.12420 1.17432 0.81431 0.73505 0.61598 0.77430 0.95789 0.90323 0.05341 0.18256 0.12420 1.17425 0.81441 0.72707 0.67395 0.90120 0.92142 0.88464 0.18852 0.22122 0.15763 1.17425 0.81441 0.72707 0.67396 0.90124 0.92143 0.88459 0.18860 0.22121 0.15754 0.51432 0.25650 0.51412 0.25642 0.51432 0.25650 0.51412 0.25645 0.50572 0.24210 0.51528 0.28181 0.50572 0.24209 0.51529 0.28182 0.51190 0.28362 0.50760 0.24357 0.50889 0.27064 0.51190 0.28363 0.50760 0.24356 0.50888 0.27065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N N C C C C C C C H H H H H H H H H H H H H H -0.054399 -0.106753 -0.106799 -0.380166 -0.380090 -0.147676 -0.335229 -0.335265 -0.664316 -0.664288 0.229177 0.229461 0.229177 0.229437 0.252184 0.202910 0.252185 0.202891 0.204482 0.248828 0.220470 0.204467 0.248842 0.220468 0.00000 2.68731096e-04 -2.14434315e+00 4.42292963e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0007 -5.4504 0.0011 5.4504 -60.9682 -73.8903 -70.1579 0.0009 1.8914 0.0032 7.3706 -5.5515 -1.8191 0.0009 1.8914 0.0032 0.0082 -68.1807 0.0310 0.0051 -11.9929 0.0119 0.0080 -17.1511 0.0183 0.2222 -1619.0044 -807.1396 -202.6264 0.0288 40.1765 0.0256 0.0100 20.2973 -0.0224 -407.1557 -312.2249 -159.5456 -0.0015 7.6591 0.0102 0 -782.1192544 6.49E-9 4.063E-5 5.4798464,-4.1273868,-1.3524596,0.000667,1.4062406,0.0023424 C01 [X(C7H14N2S1)] 0.0002687 -2.1443432 0.0004423 @ 0.000015646 0.000099353 -0.000052365 0.000029050 0.000056411 -0.000067222 0.000032502 0.000053013 -0.000024266 0.000001186 -0.000032637 0.000020364 -0.000004235 -0.000021050 -0.000015293 -0.000076756 -0.000198659 0.000176828 0.000006589 0.000000792 0.000040869 -0.000003795 0.000003874 -0.000072794 0.000022840 0.000014574 -0.000029625 -0.000007386 0.000011940 0.000035916 -0.000005794 0.000012250 -0.000014072 -0.000013371 0.000009374 0.000000336 0.000016599 0.000005844 0.000010474 0.000000340 0.000019027 -0.000002708 -0.000012729 -0.000011930 -0.000008273 -0.000012696 -0.000000361 -0.000021004 0.000002736 -0.000012124 0.000012783 0.000003462 0.000003609 0.000017714 -0.000012768 0.000005962 0.000001795 0.000000719 -0.000001033 0.000009283 -0.000003845 -0.000011486 -0.000005250 0.000012827 0.000004866 -0.000003021 0.000001136 -0.000000027 -0.000010069 0.000007742 -0.000011583 -0.000000399 144.1533 AuxInfo=1/0/N:9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.1/rA:24S1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035526 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1533 0 1 AuxInfo=1/0/N:9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.1/rA:24S1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29386.inp" -scrdir="/scratch/" chk=000035526-Freq.chk nprocshared=8 mem=31GB #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 000035526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000042 0.018815 0.006089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.712881e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.7093471032 136 308 136 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.1/rA:24S1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776350 0.000000 2.776370 2.246274 0.000000 4.038258 1.480538 2.364868 0.000000 4.038210 2.364798 1.480552 1.554078 0.000000 1.719636 1.390268 1.390283 2.373873 2.373943 0.000000 3.232419 1.466942 3.654456 2.584624 3.789160 2.521809 0.000000 3.232306 3.654359 1.466940 3.789227 2.584620 2.521830 5.000539 0.000000 3.927184 2.521092 4.424549 3.290577 4.572136 3.390132 1.545922 5.740319 0.000000 3.926179 4.423926 2.521153 4.571939 3.290711 3.390270 5.739354 1.545932 6.756983 0.000000 4.829364 2.142698 3.261462 1.104434 2.223718 3.228162 2.888896 4.626821 3.743571 5.152882 0.000000 4.558166 2.144814 2.963283 1.109685 2.215253 2.995202 2.924976 4.327463 3.080037 5.343270 1.796164 0.000000 4.829503 3.261499 2.142714 2.223823 1.104432 3.228003 4.627032 2.889114 5.153464 3.744110 2.869060 2.410293 0.000000 4.557861 2.963069 2.144818 2.215120 1.109684 2.995625 4.326991 2.924716 5.343040 3.079945 2.409953 3.070686 1.796148 0.000000 2.732835 2.071066 3.950872 3.448004 4.398337 2.624051 1.105046 5.116223 2.179831 5.725036 3.777898 3.913631 5.321955 4.847539 0.000000 4.180766 2.096395 4.318524 2.792901 4.137262 3.343919 1.107497 5.707465 2.196038 6.278836 2.652138 3.202886 4.993366 4.478136 1.793224 0.000000 2.733085 3.950954 2.071039 4.398458 3.447973 2.624025 5.116540 1.105048 5.726343 2.179859 5.321888 4.847958 3.777930 3.913473 5.063300 5.966598 0.000000 4.181032 4.318655 2.096350 4.137474 2.792785 3.343882 5.707890 1.107494 6.280420 2.196040 4.993228 4.478939 2.652288 3.202319 5.966663 6.399356 1.793225 0.000000 4.704602 2.830881 4.601583 3.075900 4.452817 3.841935 2.212573 5.972085 1.105710 7.060078 3.463670 2.546301 4.851313 5.271714 3.114254 2.572655 6.094564 6.347958 0.000000 3.458660 2.791116 4.246847 3.672383 4.686272 3.215473 2.184775 5.398733 1.103710 6.549166 4.369797 3.408341 5.189785 5.569222 2.508126 3.106310 5.205184 5.909345 1.796389 0.000000 4.623277 3.461040 5.461955 4.277462 5.616388 4.334861 2.185618 6.758355 1.105255 7.711665 4.568180 4.087997 6.231241 6.320258 2.519006 2.528349 6.686806 7.347914 1.786334 1.789436 0.000000 4.703497 4.600788 2.830934 4.452511 3.076055 3.842064 5.970823 2.212578 7.059743 1.105709 4.850523 5.271911 3.464389 2.546121 6.093009 6.345997 3.114273 2.572660 7.243430 6.998255 8.029457 0.000000 3.457108 4.245993 2.791206 4.685954 3.672588 3.215674 5.397276 2.184783 6.548518 1.103709 5.189158 5.569173 4.370311 3.408563 5.203377 5.907268 2.508152 3.106312 6.997918 6.383757 7.408232 1.796380 0.000000 4.622425 5.461442 3.461098 5.616258 4.277562 4.334995 6.757557 2.185649 7.711989 1.105257 6.230682 6.320629 4.568700 4.087795 6.685610 7.346437 2.519072 2.528373 8.030159 7.409277 8.667068 1.786330 1.789432 0.000000 C7H14N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.1/rA:24S1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6951612 0.8407933 0.6145055 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20754 LenC2= 4100 LenP2D= 13946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.54D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -781.949436321653 -782.003805973869 -0.054369652215 -782.110762464860 -0.106956490991 -782.108019374772 0.002743090087 -782.117527136928 -0.009507762156 -782.119142133050 -0.001614996121 -782.119169985534 -0.000027852485 -782.119174142971 -0.000004157436 -782.119255432794 -0.000081289824 -782.119255603835 -0.000000171041 -782.119255556701 0.000000047135 -782.119255628124 -0.000000071424 -782.119255634786 -0.000000006662 -782.119255634798 -0.000000000011 -782.119255634803 -0.000000000005 -782.119255635 15 7.790955458633e+02 -3.130137253904e+03 9.232131053027e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 4160749568 MDV= 4117274765 LenX= 4117274765 LenY= 4117255828 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691277. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.33D-15 1.33D-09 XBig12= 2.24D+02 1.12D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.33D-15 1.33D-09 XBig12= 7.13D+01 2.11D+00. 72 vectors produced by pass 2 Test12= 5.33D-15 1.33D-09 XBig12= 7.09D-01 1.05D-01. 72 vectors produced by pass 3 Test12= 5.33D-15 1.33D-09 XBig12= 3.50D-04 3.13D-03. 37 vectors produced by pass 4 Test12= 5.33D-15 1.33D-09 XBig12= 3.17D-08 2.26D-05. 4 vectors produced by pass 5 Test12= 5.33D-15 1.33D-09 XBig12= 1.97D-12 1.75D-07. 1 vectors produced by pass 6 Test12= 5.33D-15 1.33D-09 XBig12= 3.97D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.465 -0.005 119.384 4.731 0.007 73.113 176.081 -0.019 242.046 16.822 0.032 118.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT541.700S Fri May 5 13:37:43 2017 -88.00956 -14.02785 -14.02785 -9.98749 -9.95155 -9.95148 -9.93005 -9.93005 -9.88550 -9.88549 -7.61141 -5.63568 -5.62665 -5.62269 -0.92385 -0.83213 -0.72251 -0.70119 -0.66818 -0.61855 -0.59336 -0.59066 -0.54384 -0.48621 -0.45858 -0.45124 -0.43537 -0.39992 -0.39966 -0.38049 -0.38045 -0.35689 -0.35459 -0.33861 -0.32598 -0.32552 -0.31283 -0.30298 -0.29924 -0.29857 -0.18743 -0.17113 -0.16076 -0.01717 0.05352 0.06853 0.07012 0.09963 0.10151 0.10503 0.10606 0.12291 0.13255 0.13490 0.13596 0.15286 0.15517 0.16490 0.17322 0.17368 0.18818 0.19062 0.19647 0.20371 0.22043 0.22606 0.23321 0.24297 0.26591 0.26615 0.27129 0.28099 0.29088 0.29185 0.30070 0.32359 0.32567 0.34170 0.38440 0.39020 0.39403 0.41362 0.41778 0.42650 0.43571 0.45603 0.46945 0.50923 0.55435 0.56377 0.61835 0.62216 0.68479 0.69998 0.70038 0.77779 0.79981 0.81416 0.86040 0.87200 0.89875 0.90129 0.95812 0.96131 0.96474 1.01693 1.04983 1.06488 1.06821 1.08021 1.09129 1.09951 1.10065 1.13780 1.13955 1.17150 1.19641 1.27406 1.27609 1.35151 1.42596 1.48270 5.17591 5.22659 5.23270 7.44588 22.41113 22.49209 22.52209 22.53625 22.60415 22.63016 22.63356 31.49413 31.50194 191.68792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N N C C C C C C C H H H H H H H H H H H H H H -0.054402 -0.106762 -0.106808 -0.380173 -0.380096 -0.147635 -0.335238 -0.335274 -0.664325 -0.664297 0.229178 0.229464 0.229178 0.229441 0.252185 0.202911 0.252186 0.202891 0.204484 0.248832 0.220473 0.204469 0.248845 0.220470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N N C C C C C C C -0.054402 -0.106762 -0.106808 0.078470 0.078523 -0.147635 0.119857 0.119803 0.009465 0.009488 0.00000 3.77224571e-04 -2.14436037e+00 6.81337378e-04 1.22464543e+02 -5.41550030e-03 1.19384229e+02 4.73131504e+00 7.32690127e-03 7.31134488e+01 -15.5194 -14.8494 -0.0021 0.0012 0.0013 8.2859 48.0800 49.7986 71.6684 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 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