Gaussian 09 GINC-KIMIK2067 CBGUSER 000264794 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 110.09230000000001 0 1 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3/rA:24NCCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10321.inp" -scrdir="/scratch/" chk=000264794.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 2 6 7 3 8 10 4 11 12 5 13 14 6 15 16 17 18 19 20 21 9 22 23 24 1.5095 1.5025 1.4957 1.5477 1.5145 1.1217 1.5316 1.1086 1.1049 1.5327 1.1058 1.1062 1.5365 1.1046 1.1088 1.1113 1.1121 1.0996 1.1024 1.1014 1.3305 1.0926 1.0802 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 8 2 2 2 4 4 11 3 3 3 5 5 13 4 4 4 6 6 15 1 1 1 5 5 17 1 1 1 19 19 20 2 2 9 8 8 23 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 7 7 3 8 10 8 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 9 22 22 23 24 24 111.0574 110.6629 109.2525 109.5864 108.8262 111.2051 108.0853 108.718 110.3631 111.2377 109.4112 109.3316 109.5794 110.7211 106.4363 109.6609 110.0876 110.3833 110.2506 110.3157 106.093 110.8233 110.6858 109.6545 109.7509 109.3522 106.4709 110.4306 112.7282 107.33 109.852 109.3901 106.9776 114.9265 109.2323 108.9831 108.0739 108.5418 106.777 123.2247 114.4274 122.3393 123.1012 124.062 112.8366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 6 6 6 7 7 7 2 2 2 7 7 7 2 2 2 6 6 6 1 1 1 8 8 8 10 10 10 1 1 3 3 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 3 8 10 3 8 10 5 17 18 5 17 18 19 20 21 19 20 21 4 11 12 4 11 12 4 11 12 9 22 9 22 9 22 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 23 24 23 24 -58.5484 -176.546 61.6771 179.9302 61.9326 -59.8443 59.1747 -64.1192 178.3424 -178.4821 58.2241 -59.3144 60.4422 -61.1903 -177.5049 -62.1374 176.2302 59.9155 57.3003 -63.9075 179.8899 175.7585 54.5507 -61.6519 -64.4301 174.3621 58.1595 -138.7806 42.2696 102.2776 -76.6723 -16.4929 164.5572 -56.0855 -177.5535 65.6547 65.0238 -56.4442 -173.236 -177.8705 60.6615 -56.1303 55.971 177.981 -64.8463 177.3409 -60.649 56.5236 -65.8098 56.2003 173.3729 -57.7261 67.2221 -175.6365 179.7188 -55.333 61.8084 63.2701 -171.7817 -54.6403 -178.5869 1.2201 0.2814 -179.9116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 144 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= 3570 NPrTT= 17625 LenC2= 3501 LenP2D= 12638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.57D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00430 0.00485 0.00568 0.00706 0.01407 0.01643 0.02174 0.02871 0.03031 0.03034 0.03964 0.04295 0.04577 0.04835 0.05016 0.05236 0.05592 0.05866 0.06161 0.06879 0.06968 0.07146 0.07857 0.07874 0.08151 0.08779 0.09142 0.09736 0.11962 0.13395 0.14634 0.15626 0.15801 0.15995 0.16006 0.16017 0.16267 0.17315 0.18211 0.20447 0.21880 0.26866 0.27913 0.28227 0.28578 0.30034 0.31279 0.31431 0.31862 0.32390 0.32508 0.32670 0.32734 0.32960 0.33051 0.33138 0.33154 0.33264 0.33423 0.33627 0.34013 0.34575 0.35978 0.37767 0.62058 RFO step: Lambda=-4.53051508D-07. 1 2 0.00090049 0.00000087 0.00000149 0.00000139 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 D60 D61 D62 D63 D64 2.82561 2.80803 2.79651 2.94079 2.86635 2.12459 2.91595 2.09354 2.08964 2.91677 2.09116 2.09739 2.90905 2.09193 2.09206 2.12429 2.09125 2.11739 2.08345 2.08798 2.56223 2.08134 2.07062 2.07415 1.96052 1.96159 1.93038 1.92020 1.93111 1.92649 1.90136 1.88500 1.89881 1.95427 1.89015 1.89124 1.91127 1.93784 1.87683 1.91637 1.92349 1.91258 1.93494 1.90854 1.86723 1.92057 1.93582 1.91387 1.90965 1.90187 1.88136 1.95300 1.93752 1.88125 1.90012 1.92211 1.86796 1.97212 1.92323 1.90783 1.88060 1.88587 1.89221 2.18663 1.99746 2.09803 2.12222 2.12080 2.04016 -0.97974 -3.08158 1.09885 3.11312 1.01129 -1.09147 1.01875 -1.10804 3.13462 -3.05719 1.09921 -0.94132 1.11469 -0.99008 -3.06786 -1.09197 3.08645 1.00867 0.95804 -1.15105 3.10119 3.07774 0.96865 -1.06229 -1.14575 3.02834 0.99740 -2.30282 0.88855 1.86732 -1.22449 -0.18364 3.00773 -0.95651 -3.09284 1.14006 1.14030 -0.99604 -3.04632 -3.07299 1.07386 -0.97642 0.95723 3.07276 -1.13453 3.08675 -1.08090 0.99500 -1.14179 0.97374 3.04964 -0.99594 1.15217 -3.08803 -3.12706 -0.97895 1.06404 1.10308 -3.03199 -0.98901 -3.07762 0.05971 0.01153 -3.13432 0.00014 -0.00002 0.00004 0.00000 0.00011 -0.00004 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00007 0.00003 -0.00009 0.00000 0.00005 -0.00006 -0.00003 0.00007 0.00001 -0.00001 0.00012 -0.00008 -0.00001 0.00007 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00005 -0.00007 0.00000 0.00007 0.00009 0.00008 -0.00017 0.00001 0.00003 -0.00001 0.00003 0.00005 0.00002 -0.00003 -0.00004 -0.00005 0.00006 0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00020 0.00016 0.00000 0.00012 0.00027 -0.00008 0.00006 -0.00007 0.00000 -0.00008 0.00004 -0.00013 0.00015 -0.00001 -0.00003 -0.00019 0.00014 -0.00028 0.00002 -0.00003 -0.00006 -0.00021 -0.00019 -0.00031 0.00026 0.00020 -0.00004 -0.00004 0.00047 0.00005 -0.00009 -0.00036 -0.00005 0.00015 0.00005 0.00015 -0.00013 -0.00001 -0.00022 0.00004 0.00020 0.00006 -0.00010 0.00002 -0.00024 0.00017 0.00002 -0.00008 0.00014 -0.00002 -0.00025 0.00011 0.00034 0.00003 -0.00002 -0.00021 -0.00028 0.00035 0.00001 -0.00006 -0.00003 -0.00004 -0.00025 -0.00005 -0.00008 0.00013 0.00018 0.00028 -0.00045 0.00044 0.00028 0.00000 0.00011 -0.00006 -0.00033 -0.00056 -0.00086 -0.00073 -0.00011 -0.00040 -0.00027 -0.00014 -0.00033 0.00000 -0.00064 -0.00083 -0.00050 -0.00020 -0.00016 0.00000 0.00030 0.00034 0.00049 -0.00001 0.00003 0.00018 0.00056 0.00046 0.00038 0.00027 0.00089 0.00078 0.00001 -0.00003 0.00011 0.00009 0.00005 0.00018 -0.00028 -0.00032 -0.00019 -0.00019 0.00012 -0.00022 0.00002 0.00034 -0.00001 -0.00031 0.00000 -0.00034 0.00047 0.00096 0.00049 0.00023 0.00072 0.00026 0.00046 0.00095 0.00049 0.00012 -0.00062 0.00022 -0.00052 0.00004 -0.00033 -0.00007 -0.00003 0.00004 -0.00005 -0.00023 0.00010 0.00008 -0.00020 0.00004 0.00016 -0.00021 0.00008 0.00011 -0.00010 0.00001 -0.00012 0.00002 0.00019 -0.00011 0.00008 0.00034 0.00025 0.00017 0.00069 -0.00017 0.00012 -0.00009 0.00046 -0.00038 0.00011 -0.00024 -0.00016 -0.00016 0.00021 0.00005 0.00001 0.00007 -0.00026 -0.00005 0.00020 -0.00017 0.00039 -0.00010 -0.00008 0.00006 0.00025 -0.00024 0.00009 -0.00008 0.00003 -0.00025 0.00004 0.00010 -0.00012 0.00021 -0.00006 0.00012 0.00015 0.00007 0.00009 -0.00039 -0.00042 0.00010 0.00032 0.00040 0.00038 -0.00079 0.00064 0.00108 0.00114 0.00018 0.00063 0.00068 -0.00053 -0.00050 -0.00064 0.00038 0.00041 0.00028 -0.00020 -0.00034 -0.00003 -0.00083 -0.00096 -0.00065 -0.00007 0.00009 -0.00001 -0.00034 -0.00019 -0.00029 -0.00077 -0.00062 -0.00072 0.00138 0.00147 0.00152 0.00161 0.00174 0.00183 -0.00065 -0.00023 -0.00020 -0.00092 -0.00051 -0.00048 -0.00081 -0.00039 -0.00036 0.00085 0.00053 0.00063 0.00051 0.00019 0.00029 0.00053 0.00021 0.00031 -0.00029 -0.00052 -0.00028 -0.00015 -0.00038 -0.00014 0.00003 -0.00020 0.00004 -0.00035 0.00011 -0.00045 0.00001 0.00023 -0.00018 -0.00007 0.00009 0.00032 -0.00013 -0.00017 0.00003 0.00008 -0.00028 0.00008 0.00003 -0.00006 0.00007 0.00007 -0.00029 0.00015 -0.00040 0.00005 0.00016 -0.00017 -0.00014 0.00015 -0.00007 0.00043 0.00090 -0.00020 0.00008 0.00038 0.00051 -0.00047 -0.00025 -0.00029 -0.00001 -0.00011 0.00036 -0.00009 0.00000 -0.00016 -0.00022 0.00015 0.00026 -0.00026 0.00042 -0.00034 0.00009 0.00009 0.00017 -0.00010 0.00008 -0.00033 0.00013 0.00009 0.00008 0.00008 -0.00032 -0.00007 0.00029 0.00013 0.00009 0.00004 0.00005 -0.00064 -0.00047 0.00003 0.00045 0.00058 0.00066 -0.00124 0.00108 0.00137 0.00114 0.00028 0.00057 0.00035 -0.00110 -0.00136 -0.00137 0.00027 0.00001 0.00000 -0.00035 -0.00068 -0.00003 -0.00146 -0.00179 -0.00115 -0.00026 -0.00007 -0.00002 -0.00004 0.00015 0.00021 -0.00078 -0.00059 -0.00053 0.00194 0.00192 0.00190 0.00189 0.00263 0.00261 -0.00063 -0.00026 -0.00009 -0.00084 -0.00047 -0.00030 -0.00109 -0.00072 -0.00055 0.00066 0.00065 0.00041 0.00053 0.00052 0.00028 0.00022 0.00021 -0.00004 0.00018 0.00044 0.00021 0.00008 0.00034 0.00012 0.00049 0.00075 0.00053 -0.00023 -0.00051 -0.00023 -0.00051 2.82584 2.80785 2.79644 2.94088 2.86666 2.12445 2.91578 2.09357 2.08972 2.91649 2.09125 2.09742 2.90899 2.09201 2.09213 2.12400 2.09140 2.11700 2.08350 2.08814 2.56206 2.08120 2.07077 2.07408 1.96096 1.96248 1.93018 1.92028 1.93150 1.92700 1.90089 1.88475 1.89852 1.95426 1.89004 1.89160 1.91118 1.93785 1.87667 1.91616 1.92364 1.91284 1.93468 1.90896 1.86689 1.92066 1.93591 1.91404 1.90955 1.90194 1.88103 1.95313 1.93762 1.88133 1.90020 1.92179 1.86789 1.97241 1.92336 1.90792 1.88064 1.88591 1.89157 2.18616 1.99749 2.09847 2.12280 2.12146 2.03892 -0.97866 -3.08021 1.09999 3.11341 1.01186 -1.09112 1.01765 -1.10939 3.13325 -3.05692 1.09922 -0.94132 1.11434 -0.99076 -3.06789 -1.09342 3.08466 1.00753 0.95777 -1.15112 3.10118 3.07770 0.96880 -1.06208 -1.14654 3.02775 0.99687 -2.30088 0.89047 1.86922 -1.22261 -0.18102 3.01034 -0.95714 -3.09310 1.13997 1.13946 -0.99650 -3.04662 -3.07408 1.07314 -0.97697 0.95789 3.07341 -1.13412 3.08729 -1.08038 0.99528 -1.14157 0.97395 3.04960 -0.99576 1.15261 -3.08781 -3.12697 -0.97860 1.06416 1.10357 -3.03124 -0.98848 -3.07785 0.05920 0.01130 -3.13483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000037 0.005426 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.946562e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 2 6 7 3 8 10 4 11 12 5 13 14 6 15 16 17 18 19 20 21 9 22 23 24 1.4952 1.4859 1.4798 1.5562 1.5168 1.1243 1.5431 1.1079 1.1058 1.5435 1.1066 1.1099 1.5394 1.107 1.1071 1.1241 1.1066 1.1205 1.1025 1.1049 1.3559 1.1014 1.0957 1.0976 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 6 1 1 1 3 3 8 2 2 2 4 4 11 3 3 3 5 5 13 4 4 4 6 6 15 1 1 1 5 5 17 1 1 1 19 19 20 2 2 9 8 8 23 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 7 7 3 8 10 8 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 9 22 22 23 24 24 112.3298 112.3906 110.6027 110.0195 110.6446 110.3796 108.9399 108.0026 108.7937 111.9716 108.2976 108.3599 109.5076 111.0302 107.5342 109.8002 110.2076 109.5827 110.8638 109.3514 106.9844 110.0406 110.9146 109.6564 109.4151 108.9689 107.794 111.8987 111.012 107.7879 108.869 110.1289 107.0263 112.9944 110.1932 109.3106 107.7506 108.0523 108.4157 125.2848 114.4461 120.2081 121.5942 121.513 116.8924 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 D60 D61 D62 D63 6 6 6 7 7 7 2 2 2 7 7 7 2 2 2 6 6 6 1 1 1 8 8 8 10 10 10 1 1 3 3 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 3 8 10 3 8 10 5 17 18 5 17 18 19 20 21 19 20 21 4 11 12 4 11 12 4 11 12 9 22 9 22 9 22 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 23 24 23 -56.1352 -176.5616 62.9595 178.3689 57.9425 -62.5364 58.37 -63.4858 179.6005 -175.1642 62.9801 -53.9337 63.8669 -56.7274 -175.7753 -62.565 176.8407 57.7928 54.8916 -65.9502 177.6853 176.3415 55.4997 -60.8648 -65.6469 173.5113 57.1468 -131.9421 50.9101 106.9897 -70.1582 -10.522 172.3301 -54.8037 -177.2068 65.3208 65.3344 -57.0687 -174.5411 -176.0693 61.5276 -55.9448 54.8451 176.0562 -65.0035 176.858 -61.931 57.0094 -65.4198 55.7912 174.7315 -57.063 66.0147 -176.9309 -179.1672 -56.0894 60.965 63.202 -173.7203 -56.6658 -176.3348 3.4212 0.6606 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3/rA:24NCCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.509500 0.000000 2.498023 1.547652 0.000000 2.944644 2.541282 1.531553 0.000000 2.496009 2.939661 2.504866 1.532686 0.000000 1.502518 2.483141 2.924743 2.526697 1.536479 0.000000 1.495681 2.471642 3.833968 4.330144 3.813514 2.444714 0.000000 2.459256 1.514542 2.478783 3.850738 4.294683 3.804713 2.916577 0.000000 3.623356 2.504434 3.394050 4.764208 5.419580 4.895439 3.782554 1.330472 0.000000 2.182161 1.121741 2.183522 2.814407 3.359452 2.774147 2.747745 2.175888 2.652801 0.000000 2.770258 2.182784 1.108568 2.170832 2.784112 3.341680 4.148057 2.667214 3.731353 3.100518 0.000000 3.453820 2.179048 1.104924 2.182662 3.475208 3.929155 4.641187 2.723199 3.242214 2.493067 1.772834 0.000000 3.939815 3.501975 2.175294 1.105832 2.178368 3.489291 5.376229 4.647634 5.525276 3.824522 2.486316 2.528924 0.000000 3.388663 2.839143 2.179343 1.106206 2.179477 2.825560 4.562930 4.226637 4.924980 2.656123 3.090903 2.504935 1.767691 0.000000 3.452042 3.944305 3.474468 2.182996 1.104637 2.174419 4.613190 5.357080 6.434434 4.182999 3.797412 4.333151 2.531658 2.504683 0.000000 2.765688 3.353773 2.784093 2.172988 1.108833 2.172418 4.125446 4.459207 5.697692 4.047176 2.603739 3.798902 2.491663 3.092156 1.773216 0.000000 2.186990 2.810075 3.383997 2.833858 2.180729 1.111339 2.720498 4.208936 5.087253 2.637728 4.065153 4.212491 3.841480 2.682646 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-0.06746 -0.00891 -0.07704 -0.08273 0.04962 0.00702 -0.03970 -0.05901 -0.00605 0.01036 0.01387 0.12486 0.04295 -0.06143 -0.49551 0.23651 -0.14245 -0.08858 -0.01229 0.35525 -0.34352 -0.35158 -0.51300 0.16154 0.44379 -0.58867 -0.27540 0.66002 0.43873 -0.05441 -0.06903 -0.95717 -1.36164 -0.12596 -0.26306 0.09470 0.50876 0.25784 -0.14340 -0.80828 0.20937 0.66565 -0.84488 0.06221 0.45920 0.16698 -0.58441 1.21940 -0.43892 0.70011 0.28452 0.19253 1.45001 -0.07490 1.00232 0.63369 1.86228 1.14069 0.61352 -0.10712 0.24402 0.28024 -0.13546 -0.50528 -0.55998 -0.54014 -0.31188 0.16118 -0.28086 -0.32231 -0.15134 -0.09224 1.06357 0.00857 0.23012 -0.69675 -0.39428 -2.23719 1.05440 1.04088 0.39650 1.24536 2.03322 0.47142 -0.81522 0.80556 -0.06416 -0.00072 -0.02372 0.03892 -0.04858 0.04279 0.01195 0.07773 0.01422 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.15956 0.83070 0.83984 0.80568 0.88943 0.88429 1.18945 0.06050 0.06829 0.39304 1.17439 0.81405 0.73497 0.58164 0.87356 0.81740 0.89607 0.04899 0.00767 0.11890 1.17429 0.81417 0.72570 0.62176 0.86745 0.88033 0.91474 0.07630 0.16780 0.20386 1.17428 0.81425 0.72373 0.61359 0.87328 0.88770 0.90484 0.09875 0.14369 0.18187 1.17428 0.81423 0.72455 0.61640 0.89584 0.85709 0.91321 0.14726 0.05433 0.18221 1.17436 0.81419 0.73207 0.62641 0.79842 0.91308 0.90995 0.05248 0.14631 0.21741 1.17428 0.81427 0.73490 0.69188 0.91058 0.84104 0.93110 0.19129 0.13469 0.22035 1.17447 0.81399 0.76304 0.44778 0.90748 0.75425 0.92445 0.01370 0.21893 0.09238 1.17439 0.81424 0.75367 0.58055 0.93619 0.77661 0.93029 0.18081 0.26911 0.20700 0.51175 0.29841 0.51180 0.27648 0.51491 0.26741 0.51591 0.26810 0.51485 0.28921 0.51509 0.29283 0.51160 0.28286 0.51463 0.30592 0.51473 0.27468 0.51584 0.28804 0.51364 0.23927 0.51490 0.26357 0.51580 0.21989 0.52049 0.26022 0.52063 0.25393 -0.3916 -0.0498 0.8578 0.9443 -55.3887 -56.4130 -56.8243 0.1212 -0.2684 -0.2462 0.8199 -0.2043 -0.6156 0.1212 -0.2684 -0.2462 4.7399 -3.9568 -2.8920 -3.4790 2.8464 -3.5281 3.4912 3.8688 -1.7896 2.2030 -1053.3252 -611.4641 -135.2325 8.0816 -5.8186 -15.4438 3.3986 1.5281 -6.2055 -290.5651 -198.7042 -129.2680 4.0113 4.9382 -1.4295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3/rA:24NCCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495246 0.000000 2.500139 1.556199 0.000000 2.950796 2.568980 1.543056 0.000000 2.506806 2.964528 2.525258 1.543488 0.000000 1.485943 2.476310 2.916978 2.525982 1.539401 0.000000 1.479847 2.472136 3.837538 4.345107 3.816084 2.438349 0.000000 2.477038 1.516806 2.500949 3.885713 4.334023 3.811938 2.924494 0.000000 3.639509 2.552460 3.494620 4.869543 5.502589 4.915875 3.762934 1.355876 0.000000 2.161158 1.124282 2.183399 2.843321 3.387923 2.773426 2.767238 2.159510 2.669983 0.000000 2.777086 2.175229 1.107852 2.179462 2.804828 3.334235 4.133873 2.682833 3.823911 3.090912 0.000000 3.443923 2.174535 1.105791 2.197372 3.497150 3.913780 4.636632 2.727339 3.346002 2.469535 1.785571 0.000000 3.952155 3.527440 2.187516 1.106596 2.196252 3.496269 5.389941 4.682351 5.641939 3.850160 2.501599 2.552260 0.000000 3.369068 2.855259 2.181950 1.109889 2.179339 2.806398 4.568631 4.244948 5.011896 2.674558 3.095031 2.508938 1.781558 0.000000 3.453833 3.965296 3.497264 2.197203 1.107003 2.174430 4.607640 5.392051 6.510568 4.205196 3.828014 4.358503 2.564002 2.503587 0.000000 2.777575 3.366818 2.803962 2.181176 1.107068 2.168706 4.106880 4.495301 5.778457 4.063757 2.628716 3.827414 2.513610 3.094007 1.788880 0.000000 2.160919 2.784913 3.349085 2.809650 2.180072 1.124128 2.739732 4.192324 5.074573 2.608712 4.039223 4.158508 3.825815 2.627668 2.477798 3.092224 0.000000 2.106513 3.414736 3.916300 3.491361 2.183328 1.106642 2.609285 4.581431 5.716768 3.765868 4.148820 4.958529 4.347684 3.821239 2.520429 2.485753 1.793554 0.000000 2.177358 2.811551 4.244538 4.618201 4.216388 2.762646 1.120476 3.381191 3.922346 2.638007 4.779181 4.910474 5.716996 4.569851 4.869687 4.747373 2.587796 3.023589 0.000000 2.128818 2.705037 4.137192 4.966391 4.626684 3.399934 1.102515 2.532714 3.205007 3.103486 4.303058 4.805098 5.966690 5.255876 5.523772 4.787893 3.757835 3.616457 1.795621 0.000000 2.119480 3.421304 4.616987 4.927362 4.070482 2.661551 1.104910 3.902153 4.804353 3.783343 4.780450 5.525388 5.924738 5.221972 4.728032 4.225317 3.076647 2.347733 1.800995 1.790540 0.000000 2.728160 2.212801 2.882551 4.280987 4.545820 4.123739 3.199314 1.101396 2.134059 3.115236 2.617350 3.247651 4.963570 4.866491 5.646933 4.436132 4.741960 4.732413 3.934701 2.667536 3.971952 0.000000 4.523415 3.547496 4.376915 5.830500 6.452753 5.882546 4.531436 2.143757 1.095725 3.762706 4.518578 4.164773 6.530907 6.045098 7.493994 6.616334 6.113938 6.617022 4.766797 3.774027 5.496633 2.484176 0.000000 4.001647 2.822731 3.775424 4.965715 5.709219 5.083361 4.062845 2.144491 1.097592 2.477554 4.365600 3.487658 5.772803 4.861843 6.620136 6.173628 4.999719 5.953087 3.919946 3.680493 5.155689 3.119574 1.869034 0.000000 2.4004089 1.3008020 0.9110016 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= 120 120 120 120 120 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 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= 3570 NPrTT= 17625 LenC2= 3498 LenP2D= 12618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.70D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -367.833709480299 -367.902504471172 -0.068794990873 -368.037403982762 -0.134899511590 -368.037524925865 -0.000120943103 -368.041160528174 -0.003635602308 -368.041402101428 -0.000241573255 -368.041414127316 -0.000012025888 -368.041415722209 -0.000001594893 -368.041549687805 -0.000133965596 -368.041549959473 -0.000000271668 -368.041549948093 0.000000011380 -368.041549970128 -0.000000022035 -368.041549972193 -0.000000002065 -368.041549972341 -0.000000000148 -368.041549972358 -0.000000000017 -368.041549972343 0.000000000015 -368.041549972 16 3.661965827550e+02 -1.802675632490e+03 5.941795182319e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27427334. IVT= 63238 IEndB= 63238 NGot= 402653184 MDV= 376232517 LenX= 376232517 LenY= 376217676 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54048639e-01 -1.96044120e-02 3.37489099e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001677989 -0.004234860 0.016272492 -0.001260270 -0.002441836 -0.011414568 -0.000184751 0.004357264 0.000330667 -0.004678899 0.005517943 -0.001142734 -0.005730846 -0.002578649 -0.001533639 0.000917128 -0.001786955 -0.014549503 0.000034708 0.003882442 -0.017186907 -0.019999936 -0.008729827 0.000124451 0.022660519 0.006638787 0.005688542 0.000560957 -0.000286599 -0.000930860 0.000399917 -0.002100341 0.000375575 0.001655322 -0.000364318 0.001395638 -0.000602785 0.000910597 -0.000474688 0.000933292 -0.001480553 0.002236138 -0.001550335 -0.000950220 0.001754338 0.001869853 -0.000439363 0.000811282 0.002267723 0.000750974 0.005608570 0.001729689 0.001849734 0.001651384 -0.000690305 0.000771218 0.010877377 0.001330563 0.000606832 0.001032288 -0.002657943 -0.001845060 -0.000077106 0.000989988 0.000110562 -0.004700589 0.009064045 0.001391118 -0.008941568 -0.005379644 0.000451109 0.012793419 0.022660519 0.006147125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -368.044876477531 -368.044918581022 -0.000042103491 -368.044917706387 0.000000874635 -368.044919114316 -0.000001407929 -368.045125167421 -0.000206053105 -368.045125544900 -0.000000377479 -368.045125516530 0.000000028371 -368.045125558853 -0.000000042323 -368.045125561389 -0.000000002536 -368.045125561580 -0.000000000191 -368.045125561579 0.000000000001 -368.045125561586 -0.000000000007 -368.045125562 12 3.660185099022e+02 -1.799335056252e+03 5.925925208807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27427002. IVT= 63238 IEndB= 63238 NGot= 402653184 MDV= 376232517 LenX= 376232517 LenY= 376217676 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -13.981660 -9.922980 -9.910255 -9.900103 -9.899491 -9.889608 -9.887686 -9.886427 -9.885582 -0.834143 -0.716378 -0.707093 -0.652714 -0.614376 -0.559617 -0.545947 -0.495003 -0.486323 -0.431154 -0.411277 -0.395132 -0.388328 -0.377296 -0.374175 -0.350327 -0.340441 -0.329287 -0.316825 -0.307781 -0.294649 -0.277923 -0.271160 -0.266196 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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 1.15943 0.83084 0.83150 0.77764 0.89745 0.89137 1.21040 0.05047 0.05993 0.40070 1.17439 0.81406 0.73437 0.58145 0.87110 0.81741 0.89905 0.05126 0.01034 0.12027 1.17431 0.81418 0.72556 0.62507 0.86273 0.87822 0.91434 0.07172 0.16585 0.20186 1.17430 0.81426 0.72344 0.62104 0.86769 0.88457 0.90335 0.10099 0.14331 0.17968 1.17429 0.81424 0.72455 0.61914 0.89277 0.85437 0.91355 0.14351 0.05440 0.18407 1.17435 0.81420 0.73204 0.62536 0.80103 0.91633 0.90538 0.04721 0.14641 0.21217 1.17429 0.81429 0.73414 0.69531 0.91201 0.84041 0.92454 0.19008 0.13199 0.21744 1.17450 0.81402 0.76259 0.45630 0.90402 0.73938 0.92394 0.00534 0.23175 0.08717 1.17445 0.81427 0.75329 0.59838 0.92530 0.76012 0.92581 0.17257 0.28164 0.20100 0.51105 0.30927 0.51214 0.28098 0.51412 0.27155 0.51519 0.26887 0.51330 0.29436 0.51379 0.29505 0.51216 0.28335 0.51024 0.32138 0.51676 0.27290 0.50863 0.30714 0.51303 0.23971 0.51372 0.26754 0.51332 0.23588 0.51310 0.27182 0.51264 0.26741 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 N C C C C C C C C H H H H H H H H H H H H H H H -0.109716 -0.073700 -0.433838 -0.412620 -0.374887 -0.374480 -0.634482 -0.099006 -0.606827 0.179682 0.206879 0.214332 0.215938 0.192337 0.191155 0.204491 0.168371 0.210334 0.184227 0.247257 0.218739 0.250796 0.215072 0.219947 0.00000 -1.52188597e-01 -5.88757845e-03 2.75098338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3868 -0.0150 0.6992 0.7992 -55.3270 -56.7946 -56.9291 0.2020 -0.3868 -0.3563 1.0232 -0.4443 -0.5789 0.2020 -0.3868 -0.3563 4.9860 -4.1444 -3.3939 -4.4770 2.8259 -4.0465 3.7766 4.0541 -2.7062 1.2577 -1077.4875 -607.3059 -135.9464 11.1174 -10.8729 -12.4681 6.2368 0.4063 -3.7743 -296.1161 -202.8361 -129.6658 1.8762 2.8042 -0.3609 0 -368.0451256 3.383E-9 6.46E-5 0.7607519,-0.3303563,-0.4303956,0.1502077,-0.2875639,-0.2648865 C01 [X(C8H15N1)] -0.1521886 -0.0058876 0.2750983 @ 0.000009352 -0.000031286 0.000049523 -0.000073751 -0.000010002 0.000054501 -0.000001829 -0.000007977 0.000032190 0.000055211 -0.000087342 -0.000010013 0.000090577 0.000073872 0.000010683 0.000018288 -0.000003531 0.000057334 -0.000079311 -0.000012958 0.000152593 0.000199756 0.000073699 -0.000089344 -0.000299234 -0.000101291 -0.000071889 0.000018601 0.000046588 -0.000044309 0.000018317 -0.000010322 -0.000003456 0.000000342 0.000040342 -0.000013693 -0.000027927 0.000015149 0.000009259 -0.000009908 0.000042391 0.000010990 -0.000030114 0.000003040 -0.000009168 -0.000025131 -0.000006006 -0.000013659 0.000002020 0.000005731 -0.000069995 -0.000043539 -0.000005382 -0.000013432 -0.000007484 0.000011686 -0.000090355 -0.000015627 -0.000051463 -0.000022421 0.000003891 -0.000050119 -0.000034410 -0.000036392 0.000016938 0.000027725 0.000117285 0.000011998 0.000075609 0.000116604 0.000036245 0.000005738 110.09230000000001 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3/rA:24NCCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000264794 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3/rA:24NCCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10737.inp" -scrdir="/scratch/" chk=000264794-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 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| 0.000293 0.000069 0.016052 0.003861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.248707e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.6788914980 120 276 120 35 35 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3/rA:24NCCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495246 0.000000 2.500139 1.556198 0.000000 2.950797 2.568980 1.543057 0.000000 2.506806 2.964528 2.525258 1.543488 0.000000 1.485944 2.476311 2.916978 2.525983 1.539401 0.000000 1.479847 2.472136 3.837538 4.345107 3.816084 2.438349 0.000000 2.477038 1.516806 2.500949 3.885713 4.334023 3.811938 2.924495 0.000000 3.639509 2.552460 3.494619 4.869543 5.502589 4.915875 3.762934 1.355875 0.000000 2.161158 1.124282 2.183399 2.843321 3.387923 2.773426 2.767238 2.159510 2.669983 0.000000 2.777085 2.175230 1.107853 2.179463 2.804828 3.334235 4.133873 2.682833 3.823910 3.090912 0.000000 3.443923 2.174535 1.105791 2.197372 3.497150 3.913780 4.636632 2.727339 3.346001 2.469535 1.785572 0.000000 3.952155 3.527440 2.187516 1.106596 2.196252 3.496269 5.389941 4.682350 5.641938 3.850160 2.501599 2.552260 0.000000 3.369068 2.855259 2.181950 1.109889 2.179338 2.806399 4.568632 4.244947 5.011896 2.674558 3.095031 2.508938 1.781558 0.000000 3.453833 3.965296 3.497264 2.197203 1.107003 2.174430 4.607639 5.392051 6.510568 4.205196 3.828014 4.358503 2.564002 2.503586 0.000000 2.777575 3.366818 2.803963 2.181176 1.107069 2.168706 4.106879 4.495301 5.778456 4.063757 2.628716 3.827414 2.513610 3.094007 1.788880 0.000000 2.160919 2.784913 3.349085 2.809651 2.180072 1.124128 2.739732 4.192324 5.074573 2.608712 4.039223 4.158508 3.825815 2.627668 2.477798 3.092224 0.000000 2.106513 3.414736 3.916300 3.491361 2.183328 1.106642 2.609285 4.581431 5.716768 3.765868 4.148820 4.958530 4.347684 3.821239 2.520429 2.485753 1.793554 0.000000 2.177357 2.811551 4.244538 4.618201 4.216387 2.762646 1.120477 3.381191 3.922347 2.638007 4.779181 4.910474 5.716996 4.569851 4.869687 4.747373 2.587796 3.023589 0.000000 2.128818 2.705037 4.137192 4.966391 4.626684 3.399934 1.102514 2.532714 3.205008 3.103486 4.303058 4.805098 5.966690 5.255876 5.523771 4.787893 3.757835 3.616457 1.795620 0.000000 2.119480 3.421304 4.616987 4.927363 4.070482 2.661552 1.104910 3.902153 4.804353 3.783343 4.780451 5.525389 5.924738 5.221973 4.728032 4.225317 3.076648 2.347733 1.800995 1.790540 0.000000 2.728159 2.212801 2.882551 4.280988 4.545820 4.123740 3.199314 1.101396 2.134059 3.115236 2.617350 3.247652 4.963570 4.866491 5.646933 4.436132 4.741961 4.732414 3.934702 2.667537 3.971953 0.000000 4.523415 3.547497 4.376915 5.830501 6.452753 5.882546 4.531437 2.143757 1.095726 3.762706 4.518579 4.164774 6.530907 6.045098 7.493994 6.616334 6.113939 6.617022 4.766798 3.774028 5.496633 2.484176 0.000000 4.001647 2.822731 3.775424 4.965715 5.709219 5.083361 4.062846 2.144491 1.097592 2.477554 4.365600 3.487658 5.772803 4.861843 6.620136 6.173628 4.999720 5.953087 3.919946 3.680494 5.155690 3.119575 1.869035 0.000000 C8H15N 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,4,5,3,6,2,1/CRV:1.3,3.3/rA:24NCCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.4004086 1.3008021 0.9110016 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= 3570 NPrTT= 17625 LenC2= 3498 LenP2D= 12618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.70D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -367.845907687810 -367.910160720925 -0.064253033115 -368.039757004654 -0.129596283729 -368.040251706818 -0.000494702164 -368.044620854561 -0.004369147743 -368.044967766117 -0.000346911556 -368.044983135446 -0.000015369329 -368.044984874504 -0.000001739059 -368.045138641418 -0.000153766914 -368.045138903338 -0.000000261920 -368.045138902622 0.000000000715 -368.045138914704 -0.000000012082 -368.045138914914 -0.000000000209 -368.045138915140 -0.000000000226 -368.045138915139 0.000000000001 -368.045138915 15 3.660184376294e+02 -1.799334977002e+03 5.925925089599e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27427206. IVT= 63442 IEndB= 63442 NGot= 402653184 MDV= 376232313 LenX= 376232313 LenY= 376217472 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= 7260 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27430979. 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= 7260 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= 3.97D-15 1.33D-09 XBig12= 1.20D+02 7.12D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.97D-15 1.33D-09 XBig12= 1.53D+01 1.48D+00. 72 vectors produced by pass 2 Test12= 3.97D-15 1.33D-09 XBig12= 5.42D-02 3.28D-02. 72 vectors produced by pass 3 Test12= 3.97D-15 1.33D-09 XBig12= 8.28D-06 3.77D-04. 28 vectors produced by pass 4 Test12= 3.97D-15 1.33D-09 XBig12= 3.82D-10 2.02D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.33D-09 XBig12= 8.74D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 319 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.036 3.528 85.838 -4.211 -1.450 75.533 169.167 9.816 126.417 -15.086 -5.778 137.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.500S Mon Mar 5 23:32:41 2018 -13.98166 -9.92298 -9.91025 -9.90010 -9.89949 -9.88961 -9.88769 -9.88643 -9.88558 -0.83414 -0.71638 -0.70709 -0.65271 -0.61438 -0.55962 -0.54595 -0.49500 -0.48632 -0.43116 -0.41128 -0.39513 -0.38833 -0.37730 -0.37417 -0.35033 -0.34044 -0.32929 -0.31682 -0.30778 -0.29465 -0.27792 -0.27116 -0.26619 -0.22189 -0.15827 -0.02310 0.08749 0.09644 0.10950 0.11365 0.12202 0.12467 0.12856 0.13793 0.14314 0.16102 0.16921 0.17002 0.18058 0.18252 0.18623 0.19618 0.20035 0.20649 0.22116 0.22532 0.23348 0.24625 0.25339 0.26121 0.27412 0.28319 0.29738 0.31293 0.34206 0.34450 0.34992 0.35691 0.36870 0.37886 0.38608 0.42156 0.43786 0.44123 0.45266 0.48144 0.48983 0.50888 0.52249 0.52658 0.54940 0.57502 0.63113 0.63788 0.67423 0.77364 0.83422 0.84912 0.85987 0.91833 0.92966 0.96442 0.98043 1.00053 1.03599 1.05184 1.06838 1.08973 1.11927 1.13260 1.15508 1.17472 1.17771 1.18589 1.20644 1.22499 1.30977 1.37040 1.40193 1.48065 1.57291 22.42706 22.51863 22.58683 22.60159 22.63593 22.67920 22.68305 22.70389 31.55795 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 N C C C C C C C C H H H H H H H H H H H H H H H -0.109705 -0.073750 -0.433771 -0.412617 -0.374950 -0.374481 -0.634485 -0.099038 -0.606799 0.179701 0.206863 0.214317 0.215938 0.192349 0.191166 0.204512 0.168377 0.210330 0.184227 0.247263 0.218740 0.250807 0.215069 0.219938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.109705 0.105951 -0.012590 -0.004331 0.020727 0.004226 0.015745 0.151769 -0.171793 0.00000 1.51355073e-01 5.86107484e-04 2.75626082e-01 1.12036049e+02 3.52762719e+00 8.58377866e+01 -4.21051562e+00 -1.44953525e+00 7.55334345e+01 -16.7567 -11.3621 -0.0006 -0.0006 -0.0005 22.0467 85.1277 97.9041 162.3862 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 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|A|A|A|A|A|A 85.0278 97.8348 162.3667 208.0717 257.2051 289.6497 303.4250 329.5452 396.1483 412.6740 445.3983 497.3777 541.7539 662.1807 750.6327 818.6833 851.9197 871.3712 916.5823 941.9300 944.4774 995.2944 1021.2569 1029.5404 1049.7326 1075.6737 1101.0116 1113.3235 1126.6485 1147.2403 1170.9283 1196.8029 1243.0299 1255.3988 1266.0830 1275.9962 1285.7713 1316.4156 1336.7483 1337.3537 1345.5283 1368.1005 1424.2752 1431.5708 1448.7055 1458.6764 1459.8701 1466.8658 1473.4847 1481.2427 1655.4586 2805.5468 2818.3210 2855.2558 2967.4965 2985.3983 2986.3054 3018.9377 3026.0821 3034.2173 3048.4342 3056.4455 3079.0240 3090.0097 3092.5374 3194.1600 2.6625 2.6740 2.3296 1.1258 1.9878 1.8224 1.8862 2.6725 2.1203 2.8968 3.2609 3.0370 1.6709 1.7605 2.7663 1.6094 1.6437 2.6527 1.4079 1.8374 1.4680 1.5697 1.1903 1.7039 2.2448 1.8861 1.8287 1.6765 1.6756 1.6218 2.1353 2.1427 1.3878 1.5394 1.3475 1.3857 1.2664 1.2667 1.3909 1.4251 1.5147 1.3950 1.1993 1.1728 1.0905 1.0889 1.0600 1.0848 1.0831 1.0595 4.8307 1.0784 1.0725 1.0576 1.0622 1.0620 1.0614 1.0870 1.0730 1.0959 1.1025 1.1033 1.0682 1.0997 1.0841 1.1142 0.0113 0.0151 0.0362 0.0287 0.0775 0.0901 0.1023 0.1710 0.1960 0.2907 0.3811 0.4427 0.2889 0.4548 0.9184 0.6355 0.7029 1.1867 0.6969 0.9605 0.7715 0.9162 0.7314 1.0641 1.4574 1.2858 1.3061 1.2243 1.2531 1.2577 1.7249 1.8083 1.2634 1.4294 1.2726 1.3293 1.2336 1.2934 1.4644 1.5017 1.6157 1.5384 1.4334 1.4161 1.3484 1.3651 1.3310 1.3753 1.3855 1.3696 7.8000 5.0009 5.0191 5.0801 5.5109 5.5765 5.5769 5.8371 5.7891 5.9446 6.0367 6.0725 5.9665 6.1863 6.1089 6.6975 0.4919 0.0902 1.0064 0.2041 2.1673 2.4137 2.6491 0.7832 1.8552 1.4974 0.4633 1.9133 0.8143 8.6973 7.6010 1.6879 4.9547 5.1880 0.2262 28.3210 59.1605 3.7702 21.7796 33.0552 7.7030 5.2617 14.1499 16.9634 6.3353 3.9084 0.6694 10.4749 0.3797 6.6108 13.0625 4.4209 4.4715 11.4234 0.0658 0.9410 1.8361 4.4812 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