Gaussian 09 GINC-KIMIK2020 CBGUSER 000136449 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8958.inp" -scrdir="/scratch/" chk=000136449.chk nprocshared=4 mem=7GB #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 000136449 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 2 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 23 24 4 5 10 11 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 1.2275 1.3785 1.0151 1.0146 1.5302 1.53 1.0966 1.0966 1.5301 1.097 1.0973 1.5268 1.0971 1.0972 1.5208 1.0964 1.0965 1.5161 1.0966 1.0965 1.0944 1.0945 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 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 9 9 23 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 20 20 21 1 1 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 8 8 8 9 9 9 23 24 24 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 2 7 7 122.322 120.9479 116.7301 111.2354 109.5492 109.4342 109.7492 109.6006 107.1828 113.3369 109.3064 109.2083 109.1017 108.931 106.7447 111.3656 109.7805 109.5679 109.5427 109.7537 106.7187 113.5585 109.3093 109.3329 108.861 108.7331 106.8259 112.4015 110.0049 109.9918 108.284 108.1128 107.9171 110.3552 110.8797 110.8612 108.1772 108.1851 108.2855 123.734 123.9626 112.3033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 1 7 1 7 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 -179.9716 -0.0533 0.0474 179.9656 -178.7407 59.3362 -57.1078 59.7473 -62.1757 -178.6198 -57.4925 -179.4156 64.1404 178.7076 57.2136 -59.6768 -59.8972 178.6088 61.7184 57.5568 -63.9372 179.1724 178.9168 -59.3164 57.2974 -59.0459 62.7208 179.3346 57.1288 178.8956 -64.4906 178.4164 -60.8403 57.8998 -59.9512 60.792 179.5321 56.9089 177.6521 -63.6077 179.9561 -60.1996 60.1139 57.9401 177.7844 -61.9021 -58.0905 61.7538 -177.9327 -0.0875 179.9945 -121.8158 58.2662 121.5068 -58.4112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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= 3302 LenP2D= 11420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.14D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00366 0.00368 0.00372 0.00490 0.00543 0.01955 0.01973 0.03456 0.03492 0.03527 0.03542 0.03551 0.04315 0.04801 0.04818 0.04830 0.04891 0.05174 0.05534 0.05604 0.08297 0.08391 0.08437 0.08458 0.09299 0.12179 0.12246 0.12262 0.12298 0.13023 0.13690 0.15119 0.16000 0.16025 0.16084 0.21323 0.21686 0.21906 0.21909 0.22435 0.23610 0.25292 0.29402 0.29446 0.29606 0.29668 0.30199 0.33358 0.33903 0.33992 0.34000 0.34015 0.34045 0.34057 0.34074 0.34092 0.34122 0.34263 0.34291 0.34312 0.34963 0.45262 0.45378 0.49509 0.77946 RFO step: Lambda=-4.67077930D-08. 1 2 0.00097635 0.00000073 0.00000047 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.39147 2.62649 1.92457 1.92707 2.92028 2.91839 2.09934 2.09930 2.92112 2.09755 2.09757 2.91049 2.09079 2.09061 2.91791 2.09653 2.09650 2.90550 2.09707 2.09721 2.08932 2.09087 2.09086 2.13262 2.06819 2.08237 1.97117 1.90416 1.90421 1.91308 1.91326 1.85428 1.97808 1.90777 1.90790 1.90645 1.90650 1.85295 1.96277 1.91986 1.92046 1.90553 1.90508 1.84642 1.97084 1.90521 1.90532 1.91227 1.91221 1.85434 1.96970 1.91971 1.91912 1.89881 1.89793 1.85485 1.94769 1.93632 1.93620 1.88179 1.88181 1.87725 2.11793 2.16118 2.00407 3.14155 -0.00066 -0.00068 3.14030 3.14116 1.01029 -1.01100 1.00910 -1.12177 3.14013 -1.00971 -3.14058 1.12132 3.14158 1.01366 -1.01383 -1.01456 3.14071 1.11321 1.01434 -1.11357 -3.14107 -3.14105 -1.00950 1.01058 -1.00944 1.12210 -3.14100 1.01032 -3.14131 -1.12123 3.13578 -1.02346 1.01340 -1.01137 1.11257 -3.13376 0.99931 3.12325 -1.12308 3.14049 -1.04382 1.04168 1.01292 3.11178 -1.08590 -1.01501 1.08386 -3.11382 -0.00900 3.13322 -2.14471 0.99752 2.12531 -1.01565 -0.00009 0.00003 0.00001 0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00012 0.00007 0.00003 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 0.00003 -0.00003 -0.00002 0.00006 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00009 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 0.00026 0.00005 -0.00032 -0.00009 0.00002 0.00000 0.00000 0.00001 0.00007 0.00004 0.00000 -0.00003 -0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00003 0.00004 0.00002 0.00008 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00017 -0.00017 -0.00012 0.00011 0.00003 -0.00004 -0.00013 0.00009 0.00014 -0.00005 -0.00005 0.00000 0.00012 -0.00003 -0.00008 -0.00009 -0.00003 -0.00007 -0.00001 0.00022 0.00022 0.00020 0.00026 0.00026 0.00025 0.00016 0.00016 0.00015 -0.00013 -0.00013 -0.00013 -0.00016 -0.00016 -0.00016 -0.00007 -0.00007 -0.00007 -0.00032 -0.00029 -0.00033 -0.00031 -0.00028 -0.00032 -0.00030 -0.00027 -0.00031 0.00055 0.00070 0.00048 0.00053 0.00068 0.00046 0.00060 0.00074 0.00053 0.00010 0.00001 0.00016 0.00006 -0.00004 0.00012 0.00011 0.00002 0.00017 -0.00023 -0.00030 -0.00022 -0.00028 -0.00025 -0.00031 -0.00002 -0.00001 -0.00001 0.00007 0.00007 0.00010 0.00004 0.00003 0.00001 0.00004 0.00004 0.00004 0.00003 0.00004 -0.00005 0.00005 0.00004 -0.00006 0.00006 0.00005 0.00010 0.00004 0.00003 0.00002 0.00009 -0.00011 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00007 0.00008 -0.00005 0.00001 0.00000 0.00003 0.00002 0.00001 0.00004 -0.00007 -0.00003 0.00004 -0.00002 0.00000 -0.00005 0.00013 -0.00002 -0.00004 0.00001 -0.00003 -0.00005 0.00004 0.00003 0.00002 -0.00017 0.00015 0.00003 -0.00011 -0.00018 -0.00006 -0.00012 -0.00001 0.00004 0.00001 0.00001 0.00005 0.00002 0.00000 0.00005 0.00002 0.00041 0.00038 0.00033 0.00039 0.00036 0.00031 0.00040 0.00037 0.00032 0.00006 -0.00001 0.00006 0.00002 -0.00006 0.00002 0.00003 -0.00004 0.00003 0.00089 0.00104 0.00096 0.00095 0.00110 0.00103 0.00099 0.00114 0.00107 0.00005 0.00008 0.00005 0.00009 0.00012 0.00008 0.00009 0.00012 0.00009 -0.00071 -0.00065 -0.00079 -0.00073 -0.00081 -0.00074 -0.00013 0.00006 0.00001 0.00007 0.00006 0.00009 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00010 0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00015 0.00004 0.00004 0.00006 0.00001 0.00000 0.00029 0.00014 -0.00043 -0.00010 0.00001 0.00001 0.00000 0.00001 0.00008 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00011 0.00007 -0.00009 0.00004 0.00004 0.00005 0.00010 0.00001 0.00002 -0.00010 -0.00005 0.00002 0.00015 -0.00017 -0.00017 0.00024 0.00001 -0.00008 -0.00013 0.00006 0.00008 -0.00002 -0.00002 0.00002 -0.00006 0.00011 -0.00006 -0.00020 -0.00021 -0.00013 -0.00014 0.00021 0.00025 0.00021 0.00027 0.00031 0.00027 0.00016 0.00021 0.00017 0.00028 0.00025 0.00020 0.00023 0.00020 0.00015 0.00033 0.00030 0.00025 -0.00026 -0.00031 -0.00027 -0.00029 -0.00034 -0.00030 -0.00027 -0.00032 -0.00028 0.00144 0.00174 0.00145 0.00149 0.00178 0.00149 0.00159 0.00189 0.00160 0.00015 0.00009 0.00021 0.00014 0.00008 0.00020 0.00020 0.00014 0.00026 -0.00095 -0.00094 -0.00101 -0.00100 -0.00105 -0.00105 2.39133 2.62655 1.92458 1.92714 2.92034 2.91848 2.09932 2.09930 2.92117 2.09756 2.09759 2.91060 2.09080 2.09064 2.91789 2.09655 2.09654 2.90536 2.09711 2.09724 2.08938 2.09088 2.09086 2.13291 2.06833 2.08194 1.97107 1.90417 1.90422 1.91308 1.91327 1.85435 1.97810 1.90776 1.90791 1.90642 1.90649 1.85299 1.96266 1.91993 1.92037 1.90557 1.90513 1.84647 1.97094 1.90522 1.90534 1.91217 1.91215 1.85437 1.96985 1.91954 1.91895 1.89905 1.89794 1.85477 1.94757 1.93638 1.93628 1.88177 1.88179 1.87727 2.11788 2.16130 2.00401 3.14135 -0.00086 -0.00081 3.14016 3.14136 1.01054 -1.01079 1.00937 -1.12145 3.14040 -1.00955 -3.14037 1.12149 -3.14132 1.01392 -1.01363 -1.01433 3.14091 1.11336 1.01467 -1.11327 -3.14082 -3.14130 -1.00981 1.01032 -1.00973 1.12176 -3.14130 1.01006 3.14155 -1.12151 3.13723 -1.02172 1.01485 -1.00988 1.11435 -3.13227 1.00090 3.12514 -1.12148 3.14065 -1.04373 1.04189 1.01306 3.11187 -1.08570 -1.01480 1.08400 -3.11356 -0.00995 3.13228 -2.14572 0.99651 2.12426 -1.01670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000013 0.004349 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.737646e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 23 24 4 5 10 11 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 1.2655 1.3899 1.0184 1.0198 1.5453 1.5443 1.1109 1.1109 1.5458 1.11 1.11 1.5402 1.1064 1.1063 1.5441 1.1094 1.1094 1.5375 1.1097 1.1098 1.1056 1.1064 1.1064 -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 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 9 9 23 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 20 20 21 1 1 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 8 8 8 9 9 9 23 24 24 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 2 7 7 122.1903 118.4984 119.3113 112.9395 109.1002 109.1031 109.6114 109.6216 106.2421 113.3357 109.3074 109.3148 109.2314 109.2347 106.1665 112.4584 109.9998 110.0344 109.1788 109.1532 105.7923 112.9208 109.1602 109.1669 109.5648 109.5613 106.2461 112.8553 109.9911 109.9572 108.7939 108.7433 106.2748 111.5946 110.9428 110.9361 107.8185 107.8196 107.5587 121.3486 123.8268 114.8247 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 9 9 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 1 7 1 7 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 179.9975 -0.0376 -0.0389 179.926 179.975 57.8853 -57.9258 57.8171 -64.2725 179.9164 -57.8521 -179.9418 64.2471 -180.0008 58.0787 -58.0884 -58.1302 179.9493 63.7822 58.1176 -63.8029 -179.9701 -179.9688 -57.8401 57.9022 -57.8369 64.2918 -179.9659 57.8873 180.016 -64.2417 179.6672 -58.6397 58.0636 -57.9474 63.7457 -179.5511 57.2561 178.9492 -64.3476 179.9371 -59.8066 59.684 58.0358 178.2921 -62.2174 -58.1556 62.1007 -178.4088 -0.5159 179.5203 -122.8826 57.1535 121.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 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0.05969 0.01480 0.65101 -0.09161 0.41680 -0.06266 0.03867 0.01399 -0.02408 0.07844 0.03879 -0.01272 0.04016 0.82846 -0.05132 0.02142 -0.36289 -0.02545 -0.03822 -0.03263 -0.03309 -0.03357 0.02875 0.00264 -0.02034 -0.02027 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13245 0.85926 0.97198 0.83589 1.32098 1.05974 1.02642 0.44942 0.19986 0.36962 1.15913 0.83127 0.82650 0.71985 0.97828 0.97843 1.19156 0.19392 0.18278 0.55948 1.17426 0.81420 0.72491 0.60311 0.87074 0.88477 0.91933 0.04641 0.14068 0.19518 1.17427 0.81422 0.72643 0.59660 0.86614 0.88395 0.92272 0.03613 0.13734 0.20012 1.17425 0.81423 0.72532 0.60410 0.85293 0.88842 0.93718 0.03439 0.10434 0.23886 1.17426 0.81426 0.72614 0.58744 0.86414 0.88762 0.92265 0.04827 0.14133 0.20192 1.17421 0.81416 0.72731 0.62626 0.87735 0.90105 0.92586 0.10219 0.18252 0.23138 1.17422 0.81433 0.72673 0.66972 0.89379 0.90565 0.92350 0.16790 0.19058 0.23307 1.17455 0.81410 0.79332 0.20762 0.89489 0.87330 0.72123 0.10392 0.04163 0.15870 0.51937 0.28906 0.51938 0.29206 0.51862 0.28601 0.51847 0.28849 0.51618 0.26317 0.51585 0.26129 0.51968 0.28235 0.51966 0.28311 0.51485 0.24699 0.51489 0.24682 0.51604 0.26744 0.51556 0.27239 0.51553 0.27227 0.49683 0.18839 0.49217 0.18167 0.5964 3.8975 -0.0455 3.9431 -49.6889 -59.2860 -56.6380 12.4024 -0.2070 -0.0391 5.5154 -4.0817 -1.4337 12.4024 -0.2070 -0.0391 104.1047 6.9076 0.1996 8.6121 41.6836 -0.4365 5.9867 -2.8034 -0.1110 -0.0024 -2724.3222 -254.1630 -95.3039 92.7603 -3.9973 18.5679 -0.5862 -0.1745 0.1332 -561.4291 -544.4508 -53.5719 -0.9770 -0.8788 -9.3808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315900 0.000000 4.399048 5.030602 0.000000 5.302992 6.363329 1.545347 0.000000 2.863981 3.818431 1.544348 2.575551 0.000000 6.779272 7.612828 2.582645 1.545793 3.961034 0.000000 2.476255 2.467820 2.564060 3.947515 1.540167 5.146705 0.000000 7.827122 8.927093 3.960507 2.575432 5.150956 1.544092 6.487484 0.000000 1.265510 1.389879 3.940391 5.139802 2.564299 6.486646 1.537526 7.715225 0.000000 4.835565 5.169856 1.110921 2.178477 2.184224 2.808150 2.797516 4.246761 4.230664 0.000000 4.844465 5.169215 1.110904 2.178502 2.184342 2.808463 2.797570 4.247307 4.234220 1.777250 0.000000 5.256919 6.535960 2.180463 1.109975 2.803132 2.179869 4.236960 2.801439 5.258003 2.534597 3.094887 0.000000 5.265533 6.535798 2.180569 1.109988 2.803572 2.179921 4.237292 2.801892 5.261237 3.094955 2.534576 1.774881 0.000000 2.783406 4.089601 2.185843 2.813808 1.106398 4.258290 2.171599 5.277920 2.789627 3.101922 2.546771 3.133274 2.586120 0.000000 2.767565 4.089876 2.186214 2.814384 1.106301 4.258630 2.171196 5.278090 2.783774 2.546952 3.102225 2.586317 3.134324 1.764723 0.000000 7.065894 7.700794 2.808808 2.178544 4.247894 1.109433 5.262670 2.182288 6.662407 2.576840 3.129845 2.534126 3.093792 4.789847 4.451236 0.000000 7.072659 7.701221 2.809394 2.178622 4.248582 1.109423 5.263497 2.182235 6.665443 3.130228 2.577829 3.093802 2.533933 4.451493 4.790735 1.774921 0.000000 3.188364 2.720414 2.805887 4.247338 2.184544 5.277886 1.109722 6.680267 2.166758 3.134487 2.580640 4.782485 4.439963 2.535274 3.093373 5.455463 5.158466 0.000000 3.182136 2.727099 2.800842 4.243771 2.184163 5.272288 1.109794 6.675506 2.166152 2.575026 3.126882 4.438515 4.779647 3.093501 2.538434 5.151864 5.449133 1.775782 0.000000 8.838256 9.806041 4.781469 3.539642 6.092918 2.205273 7.343603 1.105622 8.646653 4.936071 4.937063 3.818254 3.819124 6.269519 6.269326 2.530989 2.531683 7.460650 7.454730 0.000000 7.843600 9.088768 4.282468 2.841609 5.307785 2.197668 6.704408 1.106438 7.836064 4.810934 4.469402 3.163085 2.614960 5.201079 5.495911 3.108259 2.547654 6.838220 7.062465 1.787534 0.000000 7.836163 9.087472 4.281393 2.840546 5.306177 2.197579 6.702908 1.106433 7.832407 4.468178 4.810476 2.613297 3.162176 5.493907 5.199612 2.548374 3.108174 7.065583 6.833695 1.787542 1.785228 0.000000 3.238238 1.018437 5.116458 6.565709 4.145144 7.671879 2.632591 9.075157 2.115927 5.124790 5.119722 6.834919 6.831416 4.545696 4.550854 7.672752 7.670276 2.621078 2.633749 9.876976 9.304668 9.305974 0.000000 2.541527 1.019764 5.947569 7.210407 4.637381 8.520522 3.407634 9.785040 2.079474 6.120626 6.121828 7.316717 7.318095 4.792697 4.790625 8.637325 8.639023 3.684796 3.689209 10.698541 9.903757 9.901241 1.758977 0.000000 6.2485222 0.4294801 0.4080453 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= 118 118 118 118 118 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 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= 3290 LenP2D= 11360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.39D-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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.884592977384 -404.872098925975 0.012494051409 -405.092615227573 -0.220516301598 -404.964609567714 0.128005659859 -405.167246663908 -0.202637096194 -405.196358226382 -0.029111562473 -405.196837233237 -0.000479006856 -405.196952628353 -0.000115395116 -405.196962440415 -0.000009812062 -405.197148704692 -0.000186264277 -405.197148763476 -0.000000058785 -405.197148747327 0.000000016150 -405.197148789511 -0.000000042184 -405.197148791938 -0.000000002428 -405.197148791966 -0.000000000028 -405.197148791970 -0.000000000004 -405.197148792 16 4.036045412459e+02 -1.825583940675e+03 5.760192816636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27404025. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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. 2.34649006e-01 1.53338104e+00 -1.79146765e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006473772 -0.051383045 0.000668041 0.014589147 0.006174051 -0.000162684 -0.000588370 -0.007305162 -0.000715860 -0.002961256 0.004154596 -0.000180746 0.000028528 0.005277674 0.000466094 0.002215881 0.001177080 0.000132212 -0.004768323 -0.004936529 0.000348335 -0.002829445 -0.000819499 0.000227679 -0.003970071 0.041375234 -0.000639175 -0.000402657 0.005636489 0.006368820 -0.000699681 0.006031720 -0.006158501 0.000428752 -0.005667249 0.005828356 0.000595041 -0.005408208 -0.005954997 0.000572849 -0.004150041 -0.003898681 0.001250688 -0.004219763 0.003689932 0.000684732 0.005973266 0.006040673 0.001086109 0.006197423 -0.005680909 -0.001246298 0.006257594 -0.004957847 -0.001314659 0.006440462 0.004963566 -0.007472250 0.002128389 -0.000040360 -0.000942849 -0.005066542 -0.005622662 -0.001176429 -0.005356229 0.005243102 -0.002823302 0.002834103 -0.000036208 0.003270091 -0.005345812 0.000071823 0.051383045 0.008886361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -405.202474681808 -405.202493590006 -0.000018908198 -405.202492619635 0.000000970372 -405.202493789248 -0.000001169613 -405.202493799085 -0.000000009837 -405.202493799976 -0.000000000891 -405.202493800016 -0.000000000040 -405.202493800024 -0.000000000009 -405.202493800 8 4.030613749296e+02 -1.812967615153e+03 5.700602398027e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27402176. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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. (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 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 -18.728202 -14.018873 -10.001322 -9.906094 -9.886376 -9.885760 -9.885561 -9.882781 -9.876638 -0.940056 -0.822911 -0.726379 -0.696680 -0.648126 -0.588535 -0.537856 -0.511873 -0.509225 -0.483389 -0.427359 -0.418433 -0.403573 -0.375368 -0.366115 -0.351996 -0.337918 -0.329378 -0.328630 -0.303289 -0.297347 -0.279393 -0.278458 -0.270412 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13252 0.85921 0.97394 0.85482 1.31814 1.03392 1.02533 0.46199 0.21488 0.38215 1.15915 0.83128 0.82591 0.72744 0.97224 0.97767 1.18753 0.19745 0.18598 0.55648 1.17431 0.81422 0.72320 0.62029 0.86199 0.87796 0.91186 0.04820 0.14503 0.18086 1.17432 0.81424 0.72500 0.61184 0.85693 0.87719 0.91621 0.03770 0.13640 0.20267 1.17428 0.81425 0.72436 0.61591 0.84376 0.88335 0.93375 0.03443 0.10592 0.23685 1.17431 0.81428 0.72455 0.60650 0.85363 0.87916 0.91576 0.05011 0.14110 0.19515 1.17426 0.81419 0.72543 0.64136 0.86473 0.89332 0.91967 0.09865 0.17979 0.22415 1.17426 0.81436 0.72499 0.68430 0.88552 0.89685 0.91642 0.17151 0.19317 0.23368 1.17463 0.81412 0.79320 0.24578 0.88124 0.85906 0.70899 0.09773 0.03202 0.16844 0.51357 0.30426 0.51360 0.30419 0.51321 0.29627 0.51321 0.29635 0.51188 0.26948 0.51179 0.26859 0.51418 0.29268 0.51419 0.29267 0.50936 0.25788 0.50926 0.25743 0.51144 0.27415 0.51086 0.27858 0.51086 0.27856 0.49422 0.19293 0.48815 0.18054 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.256897 -0.621125 -0.357915 -0.352496 -0.366848 -0.354543 -0.535555 -0.695065 0.224790 0.182164 0.182208 0.190520 0.190439 0.218641 0.219626 0.193139 0.193147 0.232760 0.233315 0.214408 0.210557 0.210576 0.312848 0.331307 0.00000 2.17286129e-01 1.55826679e+00 3.83264822e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5523 3.9607 0.0097 3.9991 -49.2649 -59.3029 -57.0374 12.8698 0.0226 -0.0230 5.9368 -4.1012 -1.8357 12.8698 0.0226 -0.0230 104.6400 6.7694 0.4734 8.0363 41.9739 0.2345 5.4527 -2.8990 0.2002 -0.0014 -2788.0921 -258.5159 -96.7085 99.1887 -0.9574 18.1611 -0.7657 -0.5289 -0.2525 -578.5023 -564.4431 -54.3200 -0.2773 -0.2127 -9.9375 0 -405.2024938 9.136E-9 2.515E-5 4.4138988,-3.049107,-1.3647919,9.5683773,0.0167769,-0.0170977 C01 [X(C7H15N1O1)] 0.2172861 1.5582668 0.0038326 @ 0.000009487 0.000087986 0.000007176 -0.000061576 -0.000005386 -0.000005091 -0.000006470 0.000044679 0.000000685 0.000004043 -0.000012202 -0.000000171 -0.000003407 -0.000027401 -0.000016788 -0.000001943 -0.000009809 -0.000004901 0.000078314 -0.000009526 -0.000013781 0.000023380 -0.000009351 0.000005740 -0.000055616 -0.000112203 0.000003350 0.000002186 -0.000000747 0.000001683 -0.000001273 -0.000002611 -0.000009103 -0.000000010 0.000001521 0.000012461 -0.000000078 -0.000009177 -0.000005419 0.000004835 -0.000010672 -0.000000406 -0.000010591 0.000002767 0.000019144 -0.000006717 0.000004398 0.000011007 -0.000004111 0.000005369 -0.000013212 -0.000023218 0.000020195 -0.000005357 -0.000007733 0.000002907 0.000014670 -0.000014788 0.000015166 -0.000000259 -0.000003405 -0.000009482 -0.000002918 -0.000005655 -0.000002173 0.000007264 0.000043803 0.000011192 -0.000007862 0.000040544 0.000024560 0.000002089 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000136449 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28868.inp" -scrdir="/scratch/" chk=000136449-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136449 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 2 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| 0.000123 0.000027 0.016291 0.004085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.663811e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 434.6435098290 120 276 120 36 36 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 0 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315900 0.000000 4.399048 5.030602 0.000000 5.302992 6.363329 1.545347 0.000000 2.863981 3.818431 1.544347 2.575551 0.000000 6.779272 7.612827 2.582645 1.545792 3.961033 0.000000 2.476255 2.467820 2.564060 3.947515 1.540167 5.146704 0.000000 7.827123 8.927093 3.960508 2.575432 5.150956 1.544092 6.487483 0.000000 1.265510 1.389878 3.940391 5.139802 2.564299 6.486646 1.537526 7.715225 0.000000 4.835565 5.169855 1.110921 2.178477 2.184223 2.808150 2.797516 4.246761 4.230664 0.000000 4.844465 5.169214 1.110904 2.178502 2.184342 2.808462 2.797570 4.247307 4.234220 1.777250 0.000000 5.256919 6.535959 2.180462 1.109975 2.803131 2.179869 4.236959 2.801440 5.258004 2.534597 3.094887 0.000000 5.265534 6.535798 2.180568 1.109988 2.803572 2.179921 4.237292 2.801892 5.261238 3.094954 2.534576 1.774880 0.000000 2.783406 4.089601 2.185843 2.813808 1.106397 4.258290 2.171599 5.277920 2.789627 3.101921 2.546772 3.133274 2.586120 0.000000 2.767565 4.089875 2.186214 2.814384 1.106302 4.258630 2.171196 5.278090 2.783774 2.546952 3.102225 2.586317 3.134324 1.764723 0.000000 7.065894 7.700793 2.808808 2.178543 4.247894 1.109433 5.262669 2.182289 6.662407 2.576839 3.129845 2.534126 3.093791 4.789847 4.451236 0.000000 7.072659 7.701220 2.809394 2.178621 4.248581 1.109422 5.263496 2.182235 6.665443 3.130228 2.577828 3.093801 2.533932 4.451493 4.790735 1.774920 0.000000 3.188364 2.720414 2.805887 4.247338 2.184544 5.277886 1.109721 6.680267 2.166758 3.134486 2.580641 4.782485 4.439963 2.535275 3.093372 5.455462 5.158465 0.000000 3.182136 2.727098 2.800842 4.243772 2.184163 5.272287 1.109794 6.675506 2.166152 2.575026 3.126882 4.438515 4.779647 3.093501 2.538434 5.151864 5.449132 1.775781 0.000000 8.838256 9.806041 4.781469 3.539642 6.092918 2.205274 7.343603 1.105622 8.646653 4.936071 4.937063 3.818254 3.819124 6.269519 6.269326 2.530989 2.531683 7.460650 7.454730 0.000000 7.843599 9.088767 4.282468 2.841608 5.307785 2.197668 6.704407 1.106438 7.836064 4.810933 4.469402 3.163085 2.614959 5.201078 5.495910 3.108260 2.547654 6.838220 7.062465 1.787534 0.000000 7.836162 9.087471 4.281392 2.840546 5.306177 2.197579 6.702907 1.106433 7.832407 4.468177 4.810475 2.613297 3.162176 5.493907 5.199612 2.548373 3.108174 7.065582 6.833695 1.787542 1.785228 0.000000 3.238238 1.018437 5.116458 6.565709 4.145144 7.671878 2.632592 9.075157 2.115927 5.124789 5.119722 6.834919 6.831417 4.545696 4.550854 7.672751 7.670276 2.621078 2.633749 9.876975 9.304668 9.305974 0.000000 2.541527 1.019764 5.947569 7.210408 4.637381 8.520522 3.407634 9.785040 2.079474 6.120626 6.121828 7.316717 7.318095 4.792697 4.790624 8.637324 8.639022 3.684797 3.689208 10.698541 9.903757 9.901241 1.758977 0.000000 C7H15NO 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 0 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 6.2485217 0.4294801 0.4080453 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= 3290 LenP2D= 11360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.39D-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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.900458467085 -404.840269970371 0.060188496715 -405.080877079484 -0.240607109113 -404.973524342517 0.107352736967 -405.177111116575 -0.203586774058 -405.201476236008 -0.024365119433 -405.202124135391 -0.000647899383 -405.202275621718 -0.000151486327 -405.202285291782 -0.000009670064 -405.202491798036 -0.000206506254 -405.202491853381 -0.000000055345 -405.202491838273 0.000000015108 -405.202491869962 -0.000000031689 -405.202491873522 -0.000000003560 -405.202491873569 -0.000000000047 -405.202491873575 -0.000000000006 -405.202491874 16 4.030614000568e+02 -1.812967671472e+03 5.700602697129e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27402620. IVT= 63682 IEndB= 63682 NGot= 2818572288 MDV= 2792151177 LenX= 2792151177 LenY= 2792136336 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27398921. 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= 4.03D-15 1.33D-09 XBig12= 1.01D+02 5.27D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 2.27D+01 1.27D+00. 72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 5.13D-02 4.78D-02. 71 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 4.78D-05 1.04D-03. 28 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 3.68D-09 1.31D-05. 2 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 1.25D-13 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 317 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.098 -3.945 83.343 0.030 -0.027 64.763 133.003 -8.685 157.112 0.071 -0.173 108.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT409.900S 2017-07-10T18:44:02.000+02:00 -18.72820 -14.01887 -10.00132 -9.90609 -9.88638 -9.88576 -9.88556 -9.88278 -9.87664 -0.94006 -0.82291 -0.72638 -0.69668 -0.64813 -0.58853 -0.53786 -0.51187 -0.50922 -0.48339 -0.42736 -0.41843 -0.40357 -0.37537 -0.36611 -0.35200 -0.33792 -0.32938 -0.32863 -0.30329 -0.29735 -0.27939 -0.27846 -0.27041 -0.26857 -0.22600 -0.19747 -0.01861 0.05286 0.08330 0.09356 0.09984 0.10980 0.11983 0.14202 0.14750 0.14950 0.15416 0.16559 0.17801 0.18292 0.18397 0.19649 0.19700 0.20686 0.21976 0.23138 0.23703 0.24293 0.24832 0.26435 0.28116 0.28542 0.29290 0.30912 0.30932 0.33079 0.33815 0.35761 0.36576 0.38214 0.39473 0.40981 0.43090 0.44762 0.45801 0.47470 0.47524 0.49972 0.51412 0.52176 0.53380 0.55057 0.61366 0.71389 0.75363 0.80022 0.80867 0.85240 0.87498 0.89132 0.91113 0.94352 0.95290 0.99660 0.99904 1.00755 1.02399 1.07462 1.08004 1.08750 1.09307 1.14679 1.15372 1.17079 1.18501 1.19730 1.27124 1.32216 1.38405 1.51393 1.66894 22.42217 22.51761 22.57799 22.61981 22.65646 22.67874 22.68879 31.45195 41.54978 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.256896 -0.621119 -0.357917 -0.352503 -0.366848 -0.354535 -0.535550 -0.695064 0.224783 0.182166 0.182209 0.190522 0.190441 0.218641 0.219626 0.193138 0.193145 0.232759 0.233314 0.214406 0.210555 0.210574 0.312848 0.331305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.256896 0.023033 0.006458 0.028460 0.071419 0.031749 -0.069477 -0.059529 0.224783 0.00000 2.43681591e-01 -1.55434838e+00 4.67227566e-03 1.09098143e+02 -3.94542228e+00 8.33429586e+01 2.99668852e-02 -2.68562883e-02 6.47633520e+01 -27.8898 -2.2284 -0.0003 0.0005 0.0010 10.1993 41.0007 49.3936 72.7172 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 -13.6742 48.5933 72.7157 80.2847 115.5361 143.9161 183.4303 226.4597 245.2913 334.8851 433.1497 471.8929 480.9009 514.5161 588.2190 626.3911 725.0173 738.6990 796.3278 833.6025 882.6439 891.7414 981.4062 1006.5650 1033.5132 1060.4080 1072.7416 1085.5195 1105.3157 1121.8221 1192.8938 1218.5244 1242.9927 1262.1486 1280.9249 1289.7168 1296.5831 1305.4935 1342.6356 1357.6868 1369.4955 1390.0984 1445.6491 1463.5600 1466.4809 1473.7500 1476.5937 1482.3271 1489.7663 1596.0502 1644.6104 2948.6160 2958.2843 2963.4463 2968.5142 2972.9823 2987.5939 3000.7090 3003.6886 3011.5030 3031.7541 3064.3150 3069.8631 3071.4194 3515.6441 3672.8888 2.4516 3.1118 3.8969 1.7832 2.1357 1.9544 3.8885 1.1294 4.2793 3.1842 3.2729 2.7135 1.3572 1.2854 4.2746 1.4394 1.0718 1.1371 1.2599 3.1580 1.3061 1.8823 1.2154 3.3856 3.1570 2.0179 2.6009 2.0702 1.4239 2.6829 1.6518 1.3549 1.3221 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