Gaussian 09 GINC-KIMIK2074 CBGUSER 000281626 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:10,11,12,6,7,8,9,5,4,2,1,3/E:(1,2)(4,5)/CRV:6.3,7.3,10.1,12.1/rA:27OO1O1NCCCC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s1s3s5;s6;s7;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s4;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9192.inp" -scrdir="/scratch/" chk=000281626.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 000281626 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 R25 R26 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 9 27 8 9 8 12 23 6 7 8 9 10 13 14 11 15 16 17 18 19 20 21 22 24 25 26 1.3742 0.9963 1.2194 1.2079 1.3908 1.4773 1.0109 1.5483 1.5533 1.5463 1.5301 1.5227 1.1085 1.1121 1.5236 1.1075 1.111 1.1028 1.0957 1.0959 1.1016 1.0953 1.0982 1.102 1.1104 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 9 8 8 12 6 6 6 7 7 8 5 5 5 10 10 13 5 5 5 11 11 15 2 2 4 1 1 3 6 6 6 17 17 18 7 7 7 20 20 21 4 4 4 24 24 25 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 12 23 23 7 8 9 8 9 9 10 13 14 13 14 14 11 15 16 15 16 16 4 5 5 3 5 5 17 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 112.2882 120.4166 122.7282 116.6492 109.0763 114.181 107.9116 107.4925 108.8032 109.2731 114.369 109.4747 108.4929 109.8251 109.3083 104.9377 113.5821 109.0537 108.737 109.8241 108.9967 106.3918 121.0821 122.6497 116.1064 119.2735 111.7144 128.9353 111.671 112.8097 111.1727 106.0874 107.2047 107.5697 111.2628 111.1823 112.6411 107.1583 106.7102 107.6006 111.0825 110.4175 110.4636 107.6996 109.2617 107.8154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 12 12 23 23 8 8 8 23 23 23 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 5 2 5 2 5 24 25 26 24 25 26 10 13 14 10 13 14 10 13 14 11 15 16 11 15 16 11 15 16 2 4 2 4 2 4 1 3 1 3 1 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -7.246 175.6593 3.2043 178.699 177.8114 -6.6939 115.5519 -3.8667 -123.0337 -59.373 -178.7915 62.0414 171.6768 47.9596 -66.0299 51.4173 -72.2999 173.7106 -70.2764 166.0064 52.0169 178.0592 -59.104 56.5175 -57.6479 65.1889 -179.1897 60.5744 -176.5889 -60.9674 -144.6194 39.9633 94.2397 -81.1776 -23.6785 160.9042 70.9751 -105.7665 -170.8028 12.4556 -53.7097 129.5487 53.5538 -65.8255 173.2389 177.0828 57.7035 -63.2321 -68.2939 172.3267 51.3911 -66.0798 174.56 53.6958 171.5081 52.1479 -68.7162 55.317 -64.0433 175.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5067 LenP2D= 17592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00268 0.00419 0.00454 0.00630 0.00832 0.00972 0.01096 0.01811 0.02029 0.03246 0.03564 0.03857 0.04728 0.04809 0.04902 0.05469 0.05514 0.05588 0.05683 0.05755 0.06392 0.07116 0.07276 0.07621 0.08994 0.09248 0.12629 0.12973 0.14369 0.15811 0.15952 0.15989 0.16000 0.16002 0.16006 0.16034 0.16046 0.16171 0.16191 0.16938 0.19669 0.21417 0.22010 0.23263 0.25332 0.25799 0.27462 0.27721 0.28076 0.28989 0.29393 0.30261 0.31784 0.32407 0.32508 0.32700 0.32769 0.33078 0.33144 0.33451 0.33512 0.33819 0.34052 0.34159 0.34219 0.34698 0.34833 0.38089 0.45857 0.46671 0.48461 0.50289 0.81158 0.99578 RFO step: Lambda=-4.25133851D-07. 1 2 3 0.00137406 0.00000120 0.00000000 0.00000095 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A46 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 2.63903 1.88171 2.39453 2.36357 2.61847 2.77476 1.92781 2.97606 2.96948 2.93773 2.90944 2.91687 2.09952 2.09392 2.91384 2.09489 2.09118 2.08120 2.08746 2.08949 2.08309 2.08917 2.08585 2.08984 2.08173 2.08949 1.90073 2.13069 2.08106 2.07115 1.87857 2.00336 1.89635 1.88420 1.90109 1.89824 2.05740 1.87332 1.86670 1.91515 1.90946 1.82773 2.02862 1.87257 1.86969 1.91171 1.90384 1.87109 2.13350 2.12805 2.01780 2.11816 1.96486 2.19843 1.94474 1.95157 1.91650 1.86981 1.89163 1.88742 1.93604 1.91335 1.95571 1.88501 1.88468 1.88699 1.94310 1.87393 1.94170 1.89967 1.90234 1.90215 -0.11174 3.08958 0.00834 3.05754 3.12408 -0.10991 2.06007 -0.01759 -2.09747 -1.05580 -3.13346 1.06984 3.03166 0.86019 -1.09332 0.93369 -1.23777 3.09190 -1.19542 2.91630 0.96278 -3.07000 -0.92431 1.08003 -0.89827 1.24742 -3.03143 1.16015 -2.97734 -0.97301 -2.60082 0.63286 1.58751 -1.46200 -0.47273 2.76094 1.24662 -1.83195 -2.99481 0.20980 -0.94527 2.25934 1.09565 -0.99638 -3.09152 -3.03700 1.15416 -0.94099 -1.04096 -3.13299 1.05505 -1.05118 -3.13139 1.05663 3.10688 1.02666 -1.06850 1.06390 -1.01631 -3.11147 -0.00005 0.00005 0.00007 -0.00006 -0.00011 -0.00003 -0.00002 -0.00005 -0.00001 0.00001 -0.00009 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 -0.00008 -0.00003 0.00004 -0.00001 -0.00003 0.00003 -0.00010 0.00007 0.00001 -0.00006 0.00006 0.00009 -0.00008 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00017 0.00008 0.00009 -0.00006 0.00001 -0.00002 0.00002 0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00004 0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00013 0.00003 0.00006 -0.00001 -0.00012 -0.00005 -0.00003 0.00012 0.00002 -0.00025 -0.00022 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00006 -0.00009 -0.00007 -0.00002 -0.00007 -0.00010 -0.00003 0.00003 -0.00002 -0.00020 0.00001 -0.00012 0.00012 -0.00009 -0.00005 -0.00001 0.00019 -0.00022 0.00017 -0.00008 0.00001 0.00004 -0.00004 0.00009 -0.00002 -0.00001 0.00016 -0.00012 0.00019 -0.00023 0.00001 0.00002 -0.00024 0.00022 -0.00031 0.00034 -0.00003 -0.00007 0.00001 0.00004 0.00001 0.00008 -0.00006 -0.00014 0.00002 0.00011 0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00003 -0.00005 -0.00002 0.00008 0.00022 0.00017 -0.00031 -0.00018 0.00033 0.00046 -0.00013 -0.00009 -0.00017 -0.00076 -0.00072 -0.00080 0.00004 0.00015 0.00015 -0.00009 0.00001 0.00001 -0.00027 -0.00016 -0.00017 -0.00094 -0.00057 -0.00054 -0.00094 -0.00058 -0.00054 -0.00076 -0.00039 -0.00035 -0.00100 -0.00114 -0.00099 -0.00113 -0.00092 -0.00106 0.00027 0.00024 0.00004 0.00000 0.00023 0.00019 -0.00054 -0.00051 -0.00046 -0.00063 -0.00059 -0.00055 -0.00062 -0.00058 -0.00054 0.00046 0.00052 0.00039 0.00010 0.00017 0.00003 0.00011 0.00017 0.00004 0.00011 0.00009 0.00013 0.00006 -0.00010 -0.00004 0.00001 -0.00028 -0.00001 0.00029 0.00000 0.00004 0.00000 0.00004 0.00011 0.00004 -0.00004 -0.00008 -0.00005 -0.00001 -0.00008 0.00000 -0.00010 -0.00005 0.00007 -0.00002 0.00001 0.00015 -0.00058 0.00041 0.00037 -0.00021 -0.00005 0.00033 -0.00009 -0.00034 -0.00003 -0.00002 -0.00002 -0.00001 0.00014 -0.00007 0.00027 0.00009 -0.00024 0.00015 -0.00021 -0.00009 0.00002 0.00033 -0.00041 -0.00038 -0.00005 0.00039 -0.00032 0.00007 -0.00023 0.00018 0.00030 0.00003 -0.00003 -0.00011 -0.00018 0.00024 0.00018 -0.00008 -0.00001 -0.00004 -0.00008 0.00014 -0.00009 0.00009 -0.00065 0.00012 0.00042 -0.00031 -0.00081 -0.00154 0.00116 0.00102 0.00098 0.00239 0.00225 0.00222 -0.00105 -0.00099 -0.00090 -0.00160 -0.00154 -0.00145 -0.00098 -0.00093 -0.00083 -0.00084 -0.00038 -0.00056 -0.00067 -0.00022 -0.00039 -0.00094 -0.00048 -0.00066 0.00186 0.00260 0.00129 0.00203 0.00140 0.00214 -0.00133 -0.00050 -0.00097 -0.00014 -0.00082 0.00002 -0.00025 -0.00031 -0.00024 -0.00031 -0.00037 -0.00030 -0.00032 -0.00038 -0.00031 -0.00127 -0.00148 -0.00118 -0.00170 -0.00191 -0.00161 -0.00156 -0.00177 -0.00147 -0.00002 0.00012 0.00019 0.00006 -0.00023 -0.00009 -0.00001 -0.00016 0.00001 0.00003 -0.00022 0.00006 -0.00001 0.00005 0.00014 0.00001 -0.00004 -0.00014 -0.00014 -0.00008 -0.00010 -0.00007 -0.00020 -0.00007 0.00010 -0.00004 -0.00019 0.00016 -0.00070 0.00052 0.00027 -0.00026 -0.00006 0.00051 -0.00031 -0.00017 -0.00011 -0.00002 0.00002 -0.00006 0.00023 -0.00008 0.00026 0.00025 -0.00036 0.00034 -0.00044 -0.00007 0.00005 0.00009 -0.00019 -0.00070 0.00030 0.00036 -0.00040 0.00008 -0.00019 0.00019 0.00038 -0.00003 -0.00017 -0.00009 -0.00007 0.00025 0.00014 -0.00005 0.00001 -0.00003 -0.00011 0.00009 -0.00011 0.00016 -0.00043 0.00029 0.00011 -0.00049 -0.00048 -0.00108 0.00103 0.00093 0.00081 0.00163 0.00153 0.00142 -0.00101 -0.00084 -0.00075 -0.00169 -0.00153 -0.00144 -0.00126 -0.00109 -0.00100 -0.00178 -0.00096 -0.00110 -0.00161 -0.00079 -0.00093 -0.00169 -0.00087 -0.00101 0.00086 0.00146 0.00030 0.00090 0.00048 0.00108 -0.00106 -0.00026 -0.00094 -0.00014 -0.00059 0.00021 -0.00079 -0.00081 -0.00070 -0.00094 -0.00097 -0.00085 -0.00094 -0.00097 -0.00085 -0.00081 -0.00095 -0.00079 -0.00160 -0.00174 -0.00158 -0.00145 -0.00159 -0.00143 2.63901 1.88183 2.39472 2.36362 2.61825 2.77466 1.92780 2.97590 2.96949 2.93777 2.90922 2.91694 2.09951 2.09397 2.91399 2.09490 2.09114 2.08106 2.08732 2.08941 2.08300 2.08910 2.08565 2.08977 2.08183 2.08946 1.90054 2.13085 2.08037 2.07167 1.87885 2.00310 1.89629 1.88471 1.90078 1.89808 2.05729 1.87330 1.86672 1.91509 1.90969 1.82765 2.02887 1.87282 1.86933 1.91204 1.90340 1.87101 2.13354 2.12814 2.01761 2.11746 1.96515 2.19879 1.94435 1.95165 1.91631 1.87000 1.89200 1.88739 1.93587 1.91325 1.95564 1.88526 1.88482 1.88695 1.94311 1.87391 1.94159 1.89976 1.90223 1.90231 -0.11217 3.08987 0.00845 3.05705 3.12359 -0.11100 2.06110 -0.01666 -2.09666 -1.05417 -3.13193 1.07126 3.03065 0.85935 -1.09407 0.93200 -1.23930 3.09046 -1.19668 2.91521 0.96178 -3.07178 -0.92526 1.07893 -0.89988 1.24663 -3.03236 1.15845 -2.97822 -0.97402 -2.59996 0.63431 1.58782 -1.46109 -0.47225 2.76202 1.24557 -1.83221 -2.99574 0.20966 -0.94586 2.25954 1.09486 -0.99719 -3.09222 -3.03794 1.15319 -0.94184 -1.04190 -3.13395 1.05420 -1.05199 -3.13235 1.05584 3.10528 1.02492 -1.07008 1.06246 -1.01790 -3.11290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000038 0.005331 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.143994e-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 R25 R26 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 9 27 8 9 8 12 23 6 7 8 9 10 13 14 11 15 16 17 18 19 20 21 22 24 25 26 1.3965 0.9958 1.2671 1.2507 1.3856 1.4683 1.0202 1.5749 1.5714 1.5546 1.5396 1.5435 1.111 1.1081 1.5419 1.1086 1.1066 1.1013 1.1046 1.1057 1.1023 1.1055 1.1038 1.1059 1.1016 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 8 8 12 6 6 6 7 7 8 5 5 5 10 10 13 5 5 5 11 11 15 2 2 4 1 1 3 6 6 6 17 17 18 7 7 7 20 20 21 4 4 4 24 24 25 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 12 23 23 7 8 9 8 9 9 10 13 14 13 14 14 11 15 16 15 16 16 4 5 5 3 5 5 17 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 108.904 122.0795 119.2362 118.6681 107.6343 114.7841 108.6529 107.9566 108.9243 108.7614 117.8802 107.3333 106.9541 109.7298 109.4038 104.7211 116.2311 107.2906 107.1254 109.5327 109.0818 107.2053 122.2404 121.9282 115.6114 121.3617 112.578 125.9607 111.4257 111.8166 109.8072 107.1323 108.3823 108.1413 110.9269 109.6267 112.0537 108.0029 107.9841 108.1166 111.3315 107.3686 111.2512 108.8428 108.9963 108.9852 -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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-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 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 27 27 12 12 23 23 8 8 8 23 23 23 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 5 2 5 2 5 24 25 26 24 25 26 10 13 14 10 13 14 10 13 14 11 15 16 11 15 16 11 15 16 2 4 2 4 2 4 1 3 1 3 1 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -6.4024 177.0199 0.478 175.184 178.9963 -6.2976 118.0334 -1.0077 -120.176 -60.4931 -179.5342 61.2976 173.7014 49.2855 -62.6427 53.4967 -70.9192 177.1526 -68.4925 167.0916 55.1634 -175.8982 -52.9588 61.8811 -51.4673 71.4721 -173.688 66.4715 -170.5892 -55.7493 -149.0158 36.26 90.9578 -83.7663 -27.0855 158.1903 71.4262 -104.9632 -171.5899 12.0206 -54.1602 129.4504 62.776 -57.0882 -177.1312 -174.0076 66.1282 -53.9147 -59.6428 -179.507 60.45 -60.2281 -179.4157 60.5404 178.011 58.8234 -61.2205 60.9571 -58.2305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 158.09049999999996 AuxInfo=1/0/N:10,11,12,6,7,8,9,5,4,2,1,3/E:(1,2)(4,5)/CRV:6.3,7.3,10.1,12.1/rA:27OO1O1NCCCC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s1s3s5;s6;s7;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s4;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877617 0.000000 2.229549 3.683243 0.000000 4.014883 2.274345 4.823628 0.000000 2.405353 2.431562 2.474530 2.493614 0.000000 2.982958 3.670181 3.384204 2.940881 1.548283 0.000000 3.734479 3.257080 2.851374 3.174724 1.553348 2.526287 0.000000 2.837538 1.219428 3.549288 1.390840 1.546272 2.597972 2.499556 0.000000 1.374233 2.786375 1.207900 3.761488 1.530119 2.489106 2.507256 2.508806 0.000000 2.892178 3.956488 4.159590 3.252894 2.580928 1.522670 3.913253 3.060883 3.112543 0.000000 4.222571 3.193161 3.049598 3.822494 2.574489 3.911305 1.523624 2.970775 3.019154 5.146417 0.000000 5.029637 2.778586 6.036331 1.477315 3.877619 4.375677 4.487410 2.489463 4.978468 4.426290 4.825450 0.000000 4.030563 4.147159 4.281040 2.816412 2.184093 1.108479 2.660014 2.948607 3.445194 2.166129 4.125463 4.215856 0.000000 3.272972 4.509350 3.197005 4.015070 2.173962 1.112059 2.794856 3.533077 2.639426 2.162171 4.195767 5.467825 1.760938 0.000000 4.565463 3.689006 3.937944 2.925948 2.182354 2.743125 1.107500 2.763690 3.466975 4.126218 2.166218 4.178668 2.410730 3.157020 0.000000 4.053328 4.221463 2.737209 4.152526 2.180802 2.718027 1.110988 3.467773 2.739014 4.192278 2.158180 5.529369 2.895951 2.523726 1.776319 0.000000 2.150734 3.910314 3.774206 3.827328 2.814348 2.185157 4.282328 3.295778 2.777095 1.102812 5.333325 4.912238 3.096668 2.575896 4.734560 4.520504 0.000000 3.306507 3.668065 4.811933 2.679762 2.920856 2.193788 4.267018 2.823258 3.653258 1.095715 5.381626 3.608165 2.525903 3.095582 4.327416 4.777642 1.756836 0.000000 3.805857 5.045113 4.956917 4.128206 3.526415 2.173666 4.698350 4.109617 4.026592 1.095872 6.043794 5.253176 2.536959 2.456398 4.808952 4.809423 1.769766 1.768181 0.000000 3.932293 3.431374 2.405503 4.543784 2.893123 4.275633 2.179966 3.443715 2.740967 5.415860 1.101585 5.548300 4.722748 4.398535 3.088545 2.479956 5.389320 5.764691 6.327019 0.000000 5.289210 4.187050 3.915807 4.577565 3.524296 4.698415 2.174230 3.931891 4.036116 6.040430 1.095345 5.505814 4.734756 4.888821 2.467740 2.531927 6.314781 6.285947 6.867406 1.767825 0.000000 4.309702 2.547693 3.616711 3.384622 2.817647 4.259158 2.194494 2.599386 3.349424 5.296625 1.098223 4.115151 4.449283 4.776995 2.595728 3.095093 5.471840 5.317219 6.278566 1.765017 1.770130 0.000000 4.441898 3.190328 5.143722 1.010931 2.675563 2.623942 3.230174 2.115841 4.102050 3.010092 4.184062 2.131703 2.163993 3.671945 2.748904 4.058603 3.830053 2.500989 3.688376 4.978472 4.831161 3.955744 0.000000 5.378463 3.510886 6.681580 2.137318 4.496837 4.704817 5.308060 3.194570 5.544800 4.418549 5.804526 1.102012 4.537573 5.816650 4.992876 6.286261 4.915698 3.431953 5.113861 6.483563 6.527205 5.150585 2.518471 0.000000 4.896075 2.339114 5.941991 2.135433 4.110877 4.892489 4.756746 2.574861 4.945300 4.916792 4.797295 1.110425 4.935407 5.949290 4.651961 5.836494 5.183627 4.147771 5.849962 5.378961 5.532891 3.931611 3.025428 1.786491 0.000000 5.957812 3.553043 6.706425 2.129752 4.503912 5.008259 4.783250 3.231696 5.728519 5.257249 5.023806 1.102197 4.649984 6.063707 4.269210 5.831357 5.851093 4.487581 6.021103 5.879835 5.509765 4.285886 2.524305 1.797400 1.787958 0.000000 0.996315 3.564868 2.349745 4.964062 3.295180 3.885977 4.473587 3.735699 1.979827 3.751314 4.777459 5.901858 4.961216 4.003127 5.395986 4.679064 2.864220 4.206747 4.562795 4.275997 5.819413 4.893723 5.431365 6.244385 5.653531 6.840548 0.000000 1.1263318 0.8023067 0.6714767 -9.99961 -9.93691 -9.92706 -9.91428 -9.90166 -9.87793 -9.86667 -1.03319 -0.97174 -0.94320 -0.84182 -0.76546 -0.68896 -0.64996 -0.63662 -0.58552 -0.55253 -0.53946 -0.52359 -0.48998 -0.43494 -0.41610 -0.41532 -0.40732 -0.39688 -0.38739 -0.37526 -0.37344 -0.35890 -0.35344 -0.34221 -0.33885 -0.32966 -0.31572 -0.30723 -0.29491 -0.28979 -0.28610 -0.26957 -0.23081 -0.21527 -0.20544 -0.04119 -0.01618 0.03943 0.04587 0.09101 0.09740 0.10203 0.11754 0.12669 0.13189 0.13873 0.14684 0.15007 0.15969 0.16789 0.16885 0.17429 0.18141 0.18631 0.18951 0.20277 0.20868 0.22041 0.22580 0.23399 0.24145 0.24820 0.25992 0.26855 0.28030 0.30013 0.30861 0.31429 0.32970 0.33156 0.35812 0.36157 0.37712 0.38582 0.40195 0.42050 0.43259 0.46330 0.48080 0.49342 0.51740 0.52887 0.53946 0.54720 0.56613 0.58332 0.61163 0.62247 0.63007 0.63765 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79993 -18.76235 -18.73133 -14.02480 -10.03260 -9.99961 -9.93691 -9.92706 -9.91428 -9.90166 -9.87793 -9.86667 -1.03319 -0.97174 -0.94320 -0.84182 -0.76546 -0.68896 -0.64996 -0.63662 -0.58552 -0.55253 -0.53946 -0.52359 -0.48998 -0.43494 -0.41610 -0.41532 -0.40732 -0.39688 -0.38739 -0.37526 -0.37344 -0.35890 -0.35344 -0.34221 -0.33885 -0.32966 -0.31572 -0.30723 -0.29491 -0.28979 -0.28610 -0.26957 -0.23081 -0.21527 -0.20544 -0.04119 -0.01618 0.03943 0.04587 0.09101 0.09740 0.10203 0.11754 0.12669 0.13189 0.13873 0.14684 0.15007 0.15969 0.16789 0.16885 0.17429 0.18141 0.18631 0.18951 0.20277 0.20868 0.22041 0.22580 0.23399 0.24145 0.24820 0.25992 0.26855 0.28030 0.30013 0.30861 0.31429 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1.786234 0.000000 4.619869 2.695207 3.885612 3.371244 2.939801 4.329581 2.207716 2.693973 3.615877 5.490787 1.103783 4.043485 4.376231 4.818129 2.554218 3.106910 5.856166 5.450767 6.385554 1.784600 1.788700 0.000000 4.381831 3.225205 5.094021 1.020154 2.609478 2.529762 3.227283 2.083627 4.032829 2.960061 4.157394 2.152661 2.065397 3.568491 2.777030 4.075380 3.862308 2.499978 3.526641 4.883750 4.876409 3.885226 0.000000 5.436407 3.594048 6.742251 2.135510 4.523251 4.743648 5.344870 3.220317 5.578897 4.553528 5.791727 1.105898 4.537624 5.850232 5.057294 6.333547 5.199498 3.576821 5.152993 6.366708 6.600974 5.108430 2.554174 0.000000 4.924830 2.352903 5.948462 2.082129 4.075093 4.879753 4.721424 2.536135 4.930508 5.039125 4.720268 1.101604 4.865152 5.919979 4.670281 5.792222 5.495579 4.244213 5.895080 5.164575 5.564364 3.865205 3.002862 1.795403 0.000000 5.995661 3.610593 6.716817 2.134375 4.482427 4.975046 4.764919 3.231541 5.729306 5.325061 4.936455 1.105713 4.555104 6.002259 4.298039 5.828138 6.072809 4.585808 5.955739 5.695855 5.536051 4.121153 2.557297 1.800465 1.796847 0.000000 0.995759 3.624986 2.376049 4.968884 3.304616 3.932514 4.483514 3.764972 1.960319 3.880428 4.917455 5.966985 4.997172 4.065647 5.394212 4.599034 3.104789 4.189138 4.821131 4.375426 5.912005 5.214435 5.371190 6.329632 5.711150 6.894402 0.000000 1.0671624 0.7908114 0.6567087 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5062 LenP2D= 17501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.172059069118 -593.100344446411 0.071714622707 -593.402335353676 -0.301990907265 -593.412317591296 -0.009982237620 -593.525902201356 -0.113584610060 -593.536457740295 -0.010555538939 -593.536982589418 -0.000524849123 -593.537019001415 -0.000036411996 -593.537023403854 -0.000004402440 -593.537132845992 -0.000109442137 -593.537133150177 -0.000000304186 -593.537133133588 0.000000016590 -593.537133220932 -0.000000087344 -593.537133236165 -0.000000015233 -593.537133236598 -0.000000000433 -593.537133236613 -0.000000000015 -593.537133236617 -0.000000000003 -593.537133237 17 5.912643101461e+02 -2.973342046622e+03 9.957735809806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.88687779e-01 -9.38933709e-01 -1.07760263e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007170542 -0.020880678 0.017939652 -0.000884719 0.024590479 0.062386915 -0.049587986 0.046647261 -0.011225774 0.008475520 0.002020071 0.011748047 -0.000026594 0.004910016 -0.006456771 -0.003558442 -0.004023659 -0.005818080 -0.003694968 0.002231526 -0.006396888 0.002773776 -0.023172749 -0.053005001 0.036087225 -0.029533220 0.006112707 -0.004226413 -0.013223518 0.005104036 -0.001779928 0.009578999 0.006439915 -0.000471832 0.003127889 0.001765730 0.000754468 0.002154946 -0.000508278 0.002156662 0.001459124 0.001109310 0.000825196 -0.002113320 0.000755804 0.001248965 -0.001453293 0.001764668 0.000444308 0.000594532 -0.002274650 0.005990154 0.000547992 0.000999305 -0.000346296 -0.004270847 -0.005642108 -0.000852276 -0.000487796 -0.000515092 0.000763266 0.004554628 -0.004944786 0.003906091 -0.000456279 0.001015617 -0.004563742 -0.002126396 -0.007419393 0.001258064 -0.002694782 -0.000656994 -0.004585062 -0.001687532 -0.006877992 0.002307596 0.000422036 -0.001369560 0.000416423 0.003284567 -0.004030341 0.062386915 0.014394005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.548590959368 -593.548626689894 -0.000035730526 -593.548625567931 0.000001121964 -593.548627002646 -0.000001434716 -593.548627025716 -0.000000023070 -593.548627034442 -0.000000008726 -593.548627034850 -0.000000000408 -593.548627034870 -0.000000000020 -593.548627034876 -0.000000000005 -593.548627035 9 5.906922978925e+02 -2.951119074099e+03 9.850039676521e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807422 -18.765134 -18.730525 -14.031901 -10.036586 -10.002010 -9.943651 -9.929687 -9.920159 -9.904379 -9.888935 -9.872564 -1.016423 -0.945936 -0.934222 -0.844878 -0.759499 -0.685924 -0.654461 -0.637783 -0.584567 -0.552825 -0.540292 -0.520271 -0.485430 -0.430371 -0.419218 -0.412713 -0.407846 -0.395605 -0.386695 -0.373199 -0.371406 -0.359033 -0.354155 -0.343006 -0.337081 -0.322784 -0.315655 -0.306922 -0.300509 -0.292978 -0.287572 -0.270885 -0.230961 -0.216749 -0.202146 -0.052405 -0.024566 0.034153 0.043751 0.089908 0.094319 0.098862 0.112990 0.119345 0.127167 0.133680 0.140408 0.142081 0.156719 0.160956 0.165167 0.170946 0.175546 0.185615 0.187069 0.193243 0.198547 0.206998 0.220743 0.226929 0.236452 0.245155 0.257942 0.267562 0.276215 0.291461 0.294068 0.304715 0.324318 0.324975 0.345488 0.351267 0.376203 0.379158 0.389838 0.408751 0.414910 0.451868 0.470751 0.481272 0.502525 0.512804 0.525981 0.529234 0.547511 0.571978 0.603609 0.617946 0.621791 0.632154 0.656328 0.697231 0.758930 0.773172 0.784494 0.831057 0.845792 0.849631 0.879525 0.888847 0.909758 0.916946 0.948349 0.959694 1.009264 1.026120 1.039568 1.045230 1.055221 1.082217 1.095438 1.126049 1.128332 1.141051 1.148418 1.167143 1.185554 1.200843 1.227626 1.274424 1.337896 1.400972 1.473415 1.624151 1.775471 1.780538 22.389992 22.497717 22.545444 22.557703 22.615038 22.651092 22.664822 22.681949 31.488671 41.469896 41.561718 41.594830 29.115468 29.116781 29.117008 22.045932 15.956850 15.957128 15.957216 15.958004 15.958032 15.957899 15.956924 15.956860 2.503569 2.450184 2.853247 2.121677 1.438528 1.366601 1.523998 1.553020 1.533754 1.597427 1.510285 1.519731 1.396354 1.372310 1.887362 1.314142 1.377368 1.404589 1.210326 1.380918 1.634136 1.217807 1.391939 1.564048 1.887153 1.468663 1.302356 1.330194 1.495694 1.119836 1.448648 2.352472 2.436770 1.990242 2.336700 2.328755 2.136879 1.331492 1.484673 1.326986 1.249457 1.250453 1.423019 1.394587 1.123101 1.153079 1.554671 1.260181 1.498471 1.068314 1.065362 1.116142 1.059067 1.239939 1.446439 1.494878 1.235968 1.408247 1.541112 1.597722 1.358297 1.219620 1.297245 1.504255 1.690831 2.013201 1.517332 1.509885 1.822748 2.063184 2.070792 1.917916 2.061346 2.275419 1.998994 2.582368 2.015293 2.095369 2.450038 2.798191 2.604327 2.126518 2.101034 2.538259 2.064923 2.182950 2.104630 2.335186 2.267290 2.215196 2.106629 2.631383 2.638847 2.551502 2.627130 2.936247 2.838117 2.641343 2.988236 2.933805 2.894533 2.963965 3.058908 2.949500 2.786064 2.812885 2.962284 2.715441 2.634626 2.728240 2.706986 2.645931 2.678494 2.628812 2.696624 2.755204 2.770696 2.710977 2.724517 3.093753 3.182619 2.906145 3.567262 4.818088 5.259534 5.213669 57.405482 57.399678 57.392419 57.405640 57.411416 57.388866 57.388487 57.381954 80.073007 105.853759 105.839797 105.841672 5.906922978925D+02 PT1812S 2018-04-25T18:00:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.423495 -0.224725 -0.197115 -0.397283 0.145111 -0.445085 -0.402363 0.215663 0.124582 -0.713776 -0.738735 -0.620539 0.194870 0.231096 0.197580 0.223270 0.274619 0.217803 0.210094 0.260475 0.208865 0.245733 0.304889 0.225488 0.277705 0.226349 0.378922 0.00000 -10.00201 -9.94365 -9.92969 -9.92016 -9.90438 -9.88894 -9.87256 -1.01642 -0.94594 -0.93422 -0.84488 -0.75950 -0.68592 -0.65446 -0.63778 -0.58457 -0.55283 -0.54029 -0.52027 -0.48543 -0.43037 -0.41922 -0.41271 -0.40785 -0.39560 -0.38669 -0.37320 -0.37141 -0.35903 -0.35415 -0.34301 -0.33708 -0.32278 -0.31566 -0.30692 -0.30051 -0.29298 -0.28757 -0.27088 -0.23096 -0.21675 -0.20215 -0.05241 -0.02457 0.03415 0.04375 0.08991 0.09432 0.09886 0.11299 0.11934 0.12717 0.13368 0.14041 0.14208 0.15672 0.16096 0.16517 0.17095 0.17555 0.18561 0.18707 0.19324 0.19855 0.20700 0.22074 0.22693 0.23645 0.24515 0.25794 0.26756 0.27622 0.29146 0.29407 0.30472 0.32432 0.32498 0.34549 0.35127 0.37620 0.37916 0.38984 0.40875 0.41491 0.45187 0.47075 0.48127 0.50253 0.51280 0.52598 0.52923 0.54751 0.57198 0.60361 0.61795 0.62179 0.63215 0.65633 0.69723 0.75893 0.77317 0.78449 0.83106 0.84579 0.84963 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0.51041 0.27146 0.51031 0.28177 0.50855 0.23626 0.51087 0.28447 0.51066 0.25640 0.49752 0.19448 0.51103 0.26322 0.50250 0.21834 0.51121 0.26358 0.47225 0.14884 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 25 26 27 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.410766 -0.261704 -0.228323 -0.380959 0.112804 -0.421560 -0.373612 0.218244 0.136097 -0.687142 -0.711567 -0.613700 0.186130 0.232948 0.187357 0.227160 0.252706 0.218130 0.207921 0.255195 0.204656 0.232941 0.308000 0.225754 0.279162 0.225215 0.378915 0.00000 8.28310759e-01 -1.03430331e+00 -1.22989253e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1054 -2.6289 -3.1261 4.5952 -68.2874 -74.5297 -71.9314 2.8303 -5.7543 -1.8942 3.2954 -2.9468 -0.3486 2.8303 -5.7543 -1.8942 39.6369 -13.8663 22.9856 2.8663 -26.7908 18.1155 -14.2037 -12.0019 3.6685 4.2545 -1196.7930 -952.4979 -506.2995 72.4366 -40.6467 28.6813 -6.5728 -56.8276 -14.1452 -370.2333 -251.0919 -240.3473 -17.9691 -7.1729 15.0996 0 -593.548627 9.834E-9 5.391E-5 2.450071,-2.190897,-0.259174,2.1042642,-4.2781777,-1.4082629 C01 [X(C8H15N1O3)] 0.8283108 -1.0343033 -1.2298925 @ -0.000036153 0.000027701 -0.000040133 0.000010710 0.000036192 0.000056031 -0.000007580 -0.000101893 0.000087297 0.000059745 0.000059074 0.000031677 -0.000025858 -0.000025228 -0.000087577 -0.000007002 0.000016615 0.000073280 0.000026700 -0.000048457 0.000017940 0.000039594 -0.000184572 -0.000087739 0.000188650 0.000138110 -0.000086935 0.000042458 -0.000103068 0.000077015 -0.000028026 0.000107725 0.000050541 -0.000003695 -0.000007957 -0.000018682 -0.000022274 -0.000013567 -0.000003676 -0.000013996 0.000010752 -0.000016533 -0.000033776 0.000000896 -0.000030785 -0.000007774 0.000005270 0.000034838 0.000034393 0.000054607 -0.000022412 -0.000043705 0.000006318 -0.000036329 0.000023666 0.000042153 0.000017254 0.000008834 -0.000032531 -0.000019547 0.000014331 -0.000039149 0.000008499 -0.000073220 0.000000698 -0.000048784 -0.000096338 -0.000009003 0.000031940 0.000002922 0.000034924 -0.000036329 -0.000005530 0.000010564 0.000028146 -0.000013279 -0.000007440 -0.000016500 -0.000033798 0.000021267 0.000037504 158.09049999999996 AuxInfo=1/0/N:10,11,12,6,7,8,9,5,4,2,1,3/E:(1,2)(4,5)/CRV:6.3,7.3,10.1,12.1/rA:27OO1O1NCCCC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s1s3s5;s6;s7;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s4;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000281626 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:10,11,12,6,7,8,9,5,4,2,1,3/E:(1,2)(4,5)/CRV:6.3,7.3,10.1,12.1/rA:27OO1O1NCCCC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s1s3s5;s6;s7;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s4;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9911.inp" -scrdir="/scratch/" chk=000281626-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 000281626 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000345 0.000098 0.049684 0.017231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.308342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.8741859598 150 348 150 47 47 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 27 27 27 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 0 0 0 158.09049999999996 AuxInfo=1/0/N:10,11,12,6,7,8,9,5,4,2,1,3/E:(1,2)(4,5)/CRV:6.3,7.3,10.1,12.1/rA:27OO1O1NCCCC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s1s3s5;s6;s7;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s4;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943138 0.000000 2.309265 3.711325 0.000000 4.014983 2.323562 4.838448 0.000000 2.443697 2.471011 2.489250 2.489776 0.000000 3.052414 3.762981 3.427466 2.939648 1.574864 0.000000 3.787997 3.283963 2.835452 3.217013 1.571380 2.539451 0.000000 2.870784 1.267132 3.575043 1.385636 1.554582 2.636197 2.528280 0.000000 1.396516 2.808542 1.250745 3.752923 1.539607 2.530132 2.531577 2.515295 0.000000 3.027816 4.183905 4.268739 3.322935 2.671366 1.543543 3.981679 3.202381 3.210773 0.000000 4.386439 3.208998 3.176849 3.831842 2.643612 3.969855 1.541940 3.002734 3.162375 5.287647 0.000000 5.074820 2.846685 6.070738 1.468337 3.878149 4.381169 4.498363 2.497422 4.993247 4.537331 4.786186 0.000000 4.085725 4.193537 4.299811 2.789364 2.181085 1.111017 2.639868 2.946052 3.467054 2.185117 4.099691 4.170018 0.000000 3.365467 4.576991 3.227006 3.998852 2.173868 1.108056 2.746480 3.550261 2.683076 2.178701 4.218751 5.456757 1.757218 0.000000 4.599377 3.774980 3.906826 3.011086 2.175698 2.667151 1.108569 2.824471 3.470439 4.111956 2.179340 4.231356 2.288567 2.996077 0.000000 4.038251 4.204598 2.616685 4.198807 2.172073 2.740853 1.106607 3.473062 2.692448 4.231439 2.172053 5.545967 2.940113 2.481492 1.783042 0.000000 2.418829 4.313890 3.940625 4.016443 2.979570 2.199407 4.403516 3.578391 2.956053 1.101323 5.593323 5.182234 3.108696 2.532743 4.772947 4.545305 0.000000 3.279600 3.810799 4.826997 2.742165 2.945682 2.206825 4.322216 2.898964 3.636471 1.104639 5.471098 3.723005 2.588857 3.111276 4.360324 4.813294 1.774791 0.000000 4.042119 5.247402 5.135154 4.104693 3.599997 2.182149 4.716055 4.200710 4.185287 1.105709 6.131325 5.259423 2.480621 2.515838 4.686614 4.836029 1.789846 1.789810 0.000000 4.047654 3.269430 2.572797 4.453827 2.919528 4.353050 2.192465 3.358459 2.862025 5.558636 1.102326 5.398787 4.728130 4.492193 3.101747 2.527162 5.650502 5.799859 6.472152 0.000000 5.418577 4.269576 3.952910 4.670289 3.578730 4.716765 2.178294 4.018268 4.127393 6.140211 1.105540 5.566556 4.686909 4.830073 2.503155 2.491416 6.508112 6.381532 6.888865 1.786234 0.000000 4.619868 2.695206 3.885612 3.371243 2.939800 4.329581 2.207716 2.693973 3.615876 5.490787 1.103783 4.043485 4.376230 4.818129 2.554218 3.106911 5.856166 5.450766 6.385554 1.784599 1.788700 0.000000 4.381831 3.225206 5.094020 1.020155 2.609478 2.529761 3.227282 2.083627 4.032828 2.960062 4.157393 2.152662 2.065396 3.568491 2.777029 4.075380 3.862307 2.499978 3.526640 4.883749 4.876409 3.885225 0.000000 5.436407 3.594048 6.742251 2.135510 4.523251 4.743648 5.344869 3.220316 5.578897 4.553529 5.791726 1.105897 4.537623 5.850232 5.057294 6.333548 5.199497 3.576822 5.152993 6.366707 6.600974 5.108429 2.554175 0.000000 4.924830 2.352902 5.948462 2.082128 4.075092 4.879752 4.721423 2.536134 4.930507 5.039125 4.720267 1.101603 4.865152 5.919979 4.670281 5.792222 5.495578 4.244213 5.895080 5.164574 5.564364 3.865204 3.002862 1.795403 0.000000 5.995661 3.610593 6.716817 2.134374 4.482427 4.975045 4.764919 3.231541 5.729306 5.325062 4.936455 1.105713 4.555104 6.002259 4.298039 5.828138 6.072808 4.585807 5.955738 5.695855 5.536051 4.121153 2.557297 1.800465 1.796846 0.000000 0.995760 3.624987 2.376050 4.968885 3.304616 3.932514 4.483514 3.764973 1.960320 3.880429 4.917455 5.966986 4.997172 4.065647 5.394212 4.599034 3.104790 4.189138 4.821131 4.375426 5.912005 5.214435 5.371191 6.329633 5.711151 6.894403 0.000000 C8H15NO3 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 0 0 0 158.09049999999996 AuxInfo=1/0/N:10,11,12,6,7,8,9,5,4,2,1,3/E:(1,2)(4,5)/CRV:6.3,7.3,10.1,12.1/rA:27OO1O1NCCCC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s1s3s5;s6;s7;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s4;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0671625 0.7908114 0.6567086 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= 5253 NPrTT= 26403 LenC2= 5062 LenP2D= 17501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.182036156944 -593.025948512640 0.156087644304 -593.392418977487 -0.366470464846 -593.421921860243 -0.029502882757 -593.530707438671 -0.108785578427 -593.547561193570 -0.016853754900 -593.548358096672 -0.000796903101 -593.548506614568 -0.000148517896 -593.548515447679 -0.000008833110 -593.548607677687 -0.000092230009 -593.548607237857 0.000000439830 -593.548608044475 -0.000000806617 -593.548608151755 -0.000000107280 -593.548608206947 -0.000000055193 -593.548608207831 -0.000000000883 -593.548608207862 -0.000000000032 -593.548608207897 -0.000000000035 -593.548608207886 0.000000000011 -593.548608208 18 5.906922488414e+02 -2.951119088094e+03 9.850040450853e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862796. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.76D-15 1.19D-09 XBig12= 1.23D+02 4.42D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 5.82D+01 2.80D+00. 81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 1.15D-01 3.12D-02. 81 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 5.91D-05 8.47D-04. 42 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 3.97D-09 5.32D-06. 4 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 3.45D-13 6.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.365 -6.141 99.474 3.675 -0.460 93.783 183.949 -24.031 153.322 12.572 -6.422 175.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1078.600S 2018-04-25T18:05:07.000+02:00 -18.80743 -18.76513 -18.73051 -14.03191 -10.03657 -10.00202 -9.94365 -9.92969 -9.92015 -9.90439 -9.88894 -9.87257 -1.01642 -0.94593 -0.93422 -0.84488 -0.75950 -0.68592 -0.65446 -0.63778 -0.58457 -0.55283 -0.54029 -0.52027 -0.48543 -0.43037 -0.41922 -0.41271 -0.40784 -0.39560 -0.38670 -0.37320 -0.37140 -0.35904 -0.35415 -0.34300 -0.33708 -0.32279 -0.31565 -0.30692 -0.30051 -0.29298 -0.28757 -0.27088 -0.23095 -0.21675 -0.20214 -0.05238 -0.02460 0.03415 0.04374 0.08991 0.09432 0.09886 0.11299 0.11933 0.12714 0.13368 0.14039 0.14208 0.15671 0.16094 0.16514 0.17094 0.17553 0.18561 0.18704 0.19325 0.19856 0.20699 0.22073 0.22691 0.23646 0.24508 0.25794 0.26756 0.27622 0.29145 0.29404 0.30469 0.32431 0.32495 0.34550 0.35127 0.37620 0.37918 0.38983 0.40873 0.41492 0.45185 0.47073 0.48126 0.50252 0.51275 0.52597 0.52919 0.54747 0.57196 0.60361 0.61794 0.62180 0.63214 0.65635 0.69723 0.75890 0.77319 0.78455 0.83105 0.84579 0.84958 0.87952 0.88884 0.90979 0.91694 0.94836 0.95971 1.00926 1.02613 1.03957 1.04523 1.05521 1.08220 1.09542 1.12604 1.12833 1.14106 1.14842 1.16715 1.18556 1.20082 1.22763 1.27444 1.33789 1.40098 1.47341 1.62416 1.77547 1.78057 22.39000 22.49772 22.54544 22.55771 22.61504 22.65110 22.66482 22.68195 31.48867 41.46990 41.56172 41.59484 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 25 26 27 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.410728 -0.261706 -0.228392 -0.380871 0.112725 -0.421524 -0.373600 0.217972 0.136485 -0.687207 -0.711616 -0.613846 0.186107 0.232955 0.187321 0.227185 0.252726 0.218142 0.207929 0.255180 0.204671 0.232963 0.307999 0.225797 0.279168 0.225260 0.378904 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.031824 -0.261706 -0.228392 -0.072872 0.112725 -0.002462 0.040907 0.217972 0.136485 -0.008410 -0.018802 0.116379 0.00000 -9.57691602e-01 9.22817309e-01 -1.22455365e+00 1.11365113e+02 -6.14082571e+00 9.94737155e+01 3.67490265e+00 -4.60370615e-01 9.37832643e+01 -14.5757 0.0005 0.0006 0.0007 4.0809 9.4709 26.5183 72.4566 89.0451 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 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|A|A|A|A|A|A|A|A|A 26.1003 72.4069 89.0076 109.9812 113.1109 138.1546 153.9246 189.4840 198.8518 212.5392 237.7804 256.1297 268.1600 322.3874 340.1637 369.1796 393.4698 474.9468 498.5955 558.4880 567.7270 615.4427 696.0667 711.3641 735.6122 776.9368 792.1945 894.2123 929.5809 940.7257 1034.0302 1042.5216 1043.8993 1075.3990 1081.5844 1109.3864 1121.8945 1134.5007 1159.5072 1171.3883 1226.9018 1255.8218 1277.9599 1305.8702 1334.3827 1346.6365 1398.7357 1400.0020 1415.8322 1446.4672 1456.3826 1471.2433 1473.3801 1480.2423 1487.0227 1487.9956 1493.2794 1514.0069 1607.9102 1647.1367 2953.7210 2978.5527 2979.5704 2992.2131 2993.7251 3016.0592 3041.9709 3057.8734 3079.0607 3082.4225 3106.7369 3110.1424 3111.0396 3511.6789 3561.2304 5.1096 5.2638 2.3164 1.0715 2.2299 2.9347 2.0648 2.7308 1.7423 2.2681 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