Gaussian 09 GINC-KIMIK2070 CBGUSER 000117923 EM64L-G09RevD.01 3-Oct-2017 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 150.11309999999997 1 1 AuxInfo=1/0/N:10,5,6,9,7,8,12,11,3,4,2,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ONC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s2s6;s4;s2;s1s4;s1s9;s5;s6;s7;s8;s9;s11;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1649.inp" -scrdir="/scratch/" chk=000117923.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 000117923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 12 11 12 7 8 10 4 5 6 9 11 7 13 8 14 15 16 12 17 19 20 21 18 22 1.371 1.4109 1.3829 1.3806 1.4803 1.437 1.4188 1.4175 1.4556 1.3921 1.3853 1.0991 1.3872 1.097 1.1033 1.1034 1.3645 1.0754 1.1088 1.1089 1.1111 1.0737 1.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 4 4 5 3 3 9 3 3 7 3 3 8 2 2 5 2 2 6 4 4 12 2 2 2 19 19 20 1 1 4 1 1 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 8 10 10 5 6 6 9 11 11 7 13 13 8 14 14 5 15 15 6 16 16 12 17 17 19 20 21 20 21 21 4 18 18 9 22 22 106.5662 120.0384 119.9364 120.0176 121.4043 121.8247 116.7711 126.2826 128.0349 105.6826 121.1951 119.7482 119.0567 121.1412 120.1906 118.6682 120.402 118.2232 121.3748 120.4516 118.2866 121.2618 106.954 125.5922 127.4538 112.0211 111.9734 110.9438 106.4514 107.6033 107.5849 110.7456 113.8115 135.4429 110.0516 112.752 137.1964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 8 8 10 10 7 7 10 10 7 7 7 8 8 8 5 5 6 6 4 4 6 6 4 4 5 5 3 3 11 11 3 3 9 9 3 3 13 13 3 3 14 14 4 4 17 17 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 11 11 12 12 7 7 7 7 8 8 8 8 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 4 18 9 22 5 15 5 15 6 16 6 16 19 20 21 19 20 21 9 11 9 11 7 13 7 13 8 14 8 14 12 17 12 17 1 18 1 18 2 15 2 15 2 16 2 16 1 22 1 22 0.0075 -179.9905 -0.0121 179.9793 -0.2908 179.6738 -179.2903 0.6743 0.2881 -179.6834 179.2868 -0.6847 -150.5992 -31.0869 89.129 30.401 149.9133 -89.8707 -0.1957 179.7896 179.8062 -0.2085 -179.929 0.0605 0.0693 -179.9412 179.9261 -0.0841 -0.0721 179.9177 179.9811 -0.0418 -0.0068 179.9703 -179.9883 0.0092 -0.0006 179.9969 0.1103 -179.8532 -179.8793 0.1573 -0.1048 179.8658 179.9052 -0.1241 0.0117 -179.9766 -179.9648 0.0469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3998 LenP2D= 14110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.16D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00625 0.01420 0.01599 0.01657 0.01781 0.01782 0.01874 0.01952 0.01999 0.02008 0.02073 0.02089 0.02091 0.02142 0.02152 0.02166 0.02360 0.07378 0.07460 0.10780 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16067 0.16078 0.16129 0.21988 0.22999 0.23202 0.23885 0.24158 0.24968 0.25015 0.28994 0.31890 0.32524 0.32720 0.32766 0.33312 0.33506 0.33860 0.34037 0.36552 0.36776 0.36955 0.38371 0.40407 0.41026 0.41243 0.42747 0.44345 0.45166 0.47185 0.48556 0.49298 0.50633 0.51942 RFO step: Lambda=-1.25432472D-06. 1 2 0.00101987 0.00000096 0.00000092 0.00000041 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 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 2.60761 2.68001 2.60646 2.60976 2.82110 2.74463 2.70410 2.70657 2.76115 2.65203 2.63195 2.06297 2.62974 2.06391 2.06350 2.06325 2.59806 2.05584 2.07876 2.07875 2.08348 2.05476 2.05164 1.87071 2.08548 2.09902 2.09811 2.11948 2.13713 2.02658 2.22460 2.21019 1.84840 2.11200 2.11263 2.05855 2.11204 2.11546 2.05568 2.11532 2.03504 2.13283 2.11495 2.03508 2.13316 1.87058 2.22940 2.18320 1.91253 1.91270 1.91803 1.89716 1.91146 1.91182 1.92268 2.01470 2.34581 1.91241 2.01545 2.35533 -0.00011 -3.14121 0.00095 -3.14115 -0.00207 3.13923 -3.10735 0.03394 0.00212 -3.13893 3.10742 -0.03363 -2.63140 -0.55108 1.55062 0.54677 2.62709 -1.55440 -0.00526 3.13639 3.13860 -0.00294 -3.13908 -0.00066 0.00039 3.13880 3.13911 0.00004 -0.00033 -3.13940 -3.14028 -0.00012 0.00126 3.14143 3.14085 -0.00137 -0.00070 3.14027 0.00081 -3.14047 -3.13770 0.00421 -0.00092 3.14011 3.13823 -0.00393 -0.00137 3.14086 -3.14158 0.00065 -0.00007 -0.00047 -0.00015 -0.00015 0.00008 0.00026 0.00003 -0.00015 -0.00006 0.00005 0.00015 -0.00002 0.00019 0.00001 -0.00001 -0.00001 0.00013 -0.00010 0.00007 0.00007 0.00009 -0.00011 -0.00008 0.00003 0.00012 -0.00002 -0.00010 0.00003 0.00005 -0.00008 0.00010 0.00003 -0.00013 0.00007 -0.00014 0.00007 0.00005 -0.00008 0.00003 -0.00010 0.00009 0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00011 -0.00009 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00006 -0.00009 0.00004 0.00007 -0.00004 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00025 -0.00007 -0.00005 -0.00003 -0.00015 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00008 0.00000 0.00001 -0.00002 -0.00011 0.00006 0.00005 0.00007 -0.00009 0.00002 -0.00002 0.00005 -0.00003 -0.00003 0.00006 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00023 -0.00020 -0.00010 -0.00011 -0.00016 0.00012 0.00013 0.00013 0.00003 0.00005 -0.00008 0.00006 0.00014 -0.00021 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00010 0.00012 0.00000 -0.00003 -0.00010 -0.00012 0.00000 0.00002 0.00001 0.00010 0.00011 0.00011 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00014 -0.00118 -0.00034 -0.00029 0.00042 0.00065 0.00005 -0.00037 -0.00015 0.00011 0.00033 -0.00005 0.00039 0.00004 -0.00002 0.00000 0.00024 -0.00030 0.00021 0.00021 0.00027 -0.00031 -0.00023 0.00005 0.00047 -0.00005 -0.00040 0.00005 0.00024 -0.00028 0.00043 -0.00003 -0.00040 0.00036 -0.00083 0.00047 0.00021 -0.00044 0.00022 -0.00049 0.00050 -0.00002 -0.00028 0.00029 -0.00001 0.00003 0.00080 -0.00083 -0.00005 -0.00009 0.00004 -0.00021 0.00021 0.00011 0.00019 -0.00042 0.00023 0.00014 0.00004 -0.00018 0.00003 0.00082 -0.00179 -0.00041 0.00025 0.00013 -0.00035 -0.00047 -0.00027 -0.00016 0.00034 0.00045 0.00247 0.00213 0.00222 0.00185 0.00150 0.00160 -0.00071 0.00040 -0.00100 0.00011 -0.00027 -0.00026 0.00000 0.00001 0.00026 0.00024 -0.00001 -0.00004 -0.00173 0.00009 -0.00266 -0.00084 0.00068 -0.00032 0.00160 0.00060 -0.00012 0.00001 -0.00013 0.00000 0.00015 0.00003 0.00017 0.00005 0.00275 0.00099 0.00099 -0.00077 -0.00013 -0.00123 -0.00036 -0.00025 0.00067 0.00058 0.00000 -0.00040 -0.00030 0.00012 0.00032 -0.00003 0.00035 0.00005 0.00001 0.00003 0.00027 -0.00030 0.00019 0.00019 0.00023 -0.00034 -0.00025 -0.00004 0.00048 -0.00004 -0.00042 -0.00006 0.00029 -0.00023 0.00051 -0.00012 -0.00039 0.00034 -0.00078 0.00044 0.00018 -0.00037 0.00019 -0.00050 0.00052 -0.00003 -0.00028 0.00028 0.00000 0.00000 0.00103 -0.00103 -0.00015 -0.00020 -0.00012 -0.00010 0.00033 0.00023 0.00022 -0.00037 0.00015 0.00020 0.00018 -0.00039 0.00003 0.00082 -0.00177 -0.00040 0.00026 0.00016 -0.00025 -0.00034 -0.00027 -0.00019 0.00024 0.00033 0.00248 0.00215 0.00224 0.00195 0.00162 0.00171 -0.00072 0.00039 -0.00100 0.00010 -0.00030 -0.00029 -0.00003 -0.00002 0.00029 0.00026 0.00002 -0.00001 -0.00171 0.00009 -0.00263 -0.00083 0.00067 -0.00033 0.00158 0.00059 -0.00010 -0.00001 -0.00011 -0.00001 0.00013 0.00004 0.00016 0.00007 0.00272 0.00098 0.00099 -0.00076 2.60747 2.67879 2.60611 2.60951 2.82177 2.74521 2.70410 2.70617 2.76086 2.65215 2.63227 2.06294 2.63009 2.06396 2.06352 2.06328 2.59833 2.05554 2.07895 2.07894 2.08372 2.05442 2.05139 1.87067 2.08595 2.09898 2.09769 2.11941 2.13742 2.02635 2.22510 2.21007 1.84801 2.11234 2.11185 2.05899 2.11222 2.11509 2.05587 2.11483 2.03556 2.13280 2.11467 2.03536 2.13316 1.87059 2.23043 2.18217 1.91237 1.91250 1.91791 1.89706 1.91180 1.91205 1.92290 2.01433 2.34596 1.91261 2.01563 2.35495 -0.00008 -3.14039 -0.00083 -3.14155 -0.00181 3.13939 -3.10760 0.03360 0.00185 -3.13912 3.10767 -0.03330 -2.62892 -0.54893 1.55286 0.54871 2.62870 -1.55269 -0.00598 3.13678 3.13759 -0.00283 -3.13938 -0.00095 0.00036 3.13878 3.13940 0.00030 -0.00031 -3.13941 3.14120 -0.00003 -0.00137 3.14059 3.14152 -0.00170 0.00088 3.14085 0.00070 -3.14047 -3.13781 0.00419 -0.00079 3.14015 3.13839 -0.00386 0.00136 -3.14135 -3.14059 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000475 0.000079 0.004345 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.435515e-06 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 12 11 12 7 8 10 4 5 6 9 11 7 13 8 14 15 16 12 17 19 20 21 18 22 1.3799 1.4182 1.3793 1.381 1.4929 1.4524 1.4309 1.4323 1.4611 1.4034 1.3928 1.0917 1.3916 1.0922 1.092 1.0918 1.3748 1.0879 1.1 1.1 1.1025 1.0873 1.0857 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 7 7 8 4 4 5 3 3 9 3 3 7 3 3 8 2 2 5 2 2 6 4 4 12 2 2 2 19 19 20 1 1 4 1 1 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 8 10 10 5 6 6 9 11 11 7 13 13 8 14 14 5 15 15 6 16 16 12 17 17 19 20 21 20 21 21 4 18 18 9 22 22 107.1836 119.489 120.2652 120.2129 121.437 122.4484 116.1145 127.4599 126.6348 105.9053 121.0087 121.0447 117.9463 121.011 121.2068 117.7821 121.1991 116.5989 122.2019 121.1775 116.6015 122.221 107.1766 127.7353 125.088 109.5797 109.5896 109.8949 108.6992 109.5187 109.5389 110.1617 115.4336 134.4048 109.5727 115.4767 134.9506 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 12 11 11 8 8 10 10 7 7 10 10 7 7 7 8 8 8 5 5 6 6 4 4 6 6 4 4 5 5 3 3 11 11 3 3 9 9 3 3 13 13 3 3 14 14 4 4 17 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 11 11 12 12 7 7 7 7 8 8 8 8 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 4 18 9 22 5 15 5 15 6 16 6 16 19 20 21 19 20 21 9 11 9 11 7 13 7 13 8 14 8 14 12 17 12 17 1 18 1 18 2 15 2 15 2 16 2 16 1 22 1 -0.0064 -179.978 0.0542 -179.9744 -0.1183 179.8644 -178.0379 1.9448 0.1216 -179.8477 178.0423 -1.927 -150.7682 -31.5747 88.8441 31.3274 150.5209 -89.0603 -0.3012 179.702 179.8284 -0.1684 -179.8558 -0.038 0.0223 179.8402 179.8577 0.0023 -0.0191 -179.8745 180.075 -0.0069 0.0724 179.9905 179.9573 -0.0786 -0.0401 179.924 0.0462 -179.9355 -179.7771 0.2412 -0.0528 179.9148 179.8074 -0.225 -0.0782 -180.0418 -179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 0 150.11309999999997 AuxInfo=1/0/N:10,5,6,9,7,8,12,11,3,4,2,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ONC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s2s6;s4;s2;s1s4;s1s9;s5;s6;s7;s8;s9;s11;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 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6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13243 0.85921 0.96794 0.87638 1.14392 1.08496 1.18749 0.24982 0.21464 0.43725 1.15924 0.83104 0.84350 0.66887 1.00483 1.00246 1.06521 0.07466 0.03233 0.37733 1.17441 0.81377 0.76972 0.42097 0.94331 0.93132 0.71577 -0.11883 -0.24318 0.19529 1.17424 0.81398 0.75099 0.41770 0.90982 0.90471 0.84315 -0.14858 -0.18619 0.25309 1.17431 0.81397 0.75163 0.57620 0.92137 0.95516 0.76163 -0.00712 0.10781 0.20840 1.17432 0.81396 0.75166 0.58228 0.92034 0.95575 0.76161 0.00104 0.10922 0.20536 1.17441 0.81408 0.76755 0.50166 0.94466 0.87383 0.76142 0.06785 0.07656 0.18921 1.17441 0.81412 0.76866 0.48716 0.94569 0.87197 0.76364 0.06725 0.07636 0.19129 1.17429 0.81411 0.75085 0.52965 0.89932 0.94633 0.81010 0.01819 0.15884 0.24196 1.17423 0.81440 0.73637 0.72559 0.72164 0.99090 0.98364 0.04218 0.20131 0.21273 1.17440 0.81404 0.77264 0.53447 0.75546 0.99575 0.80653 0.06880 0.13567 0.19164 1.17448 0.81405 0.78076 0.48587 1.01011 0.70225 0.83018 0.11782 0.03606 0.20866 0.50640 0.23709 0.50728 0.23359 0.50250 0.21032 0.50247 0.21020 0.51405 0.21585 0.51428 0.19049 0.50242 0.22951 0.50240 0.22924 0.50074 0.21225 0.51079 0.19217 6.9096 0.4099 -0.0052 6.9218 -18.6444 -49.9895 -71.7226 -3.7325 0.2573 0.2702 28.1411 -3.2040 -24.9371 -3.7325 0.2573 0.2702 101.9421 -2.5298 5.3243 4.3261 22.2787 1.5418 0.2139 -1.0241 0.1559 0.2260 -1890.8725 -365.1765 -80.2255 -110.0667 -7.7167 11.2269 -0.8394 -4.2018 -2.8411 -447.3792 -483.8918 -99.2264 -0.6624 -6.8902 5.9622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,5,6,9,7,8,12,11,3,4,2,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ONC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s2s6;s4;s2;s1s4;s1s9;s5;s6;s7;s8;s9;s11;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502360 0.000000 3.687042 2.844817 0.000000 2.282220 4.297173 1.452397 0.000000 4.778008 2.415046 1.430949 2.514955 0.000000 4.407068 2.415287 1.432257 2.528447 2.429652 0.000000 6.072174 1.379282 2.457815 3.789962 1.392767 2.780424 0.000000 5.789343 1.381026 2.457973 3.797938 2.780596 1.391597 2.384319 0.000000 2.282069 5.308412 2.612624 1.461140 3.088009 3.908815 4.480419 5.069689 0.000000 7.987581 1.492864 4.337243 5.789565 3.780572 3.780178 2.491311 2.492151 6.771624 0.000000 1.379887 5.262061 2.551766 1.403394 3.837560 3.059396 5.007475 4.449693 2.286557 6.728373 0.000000 1.418202 6.508684 3.694377 2.282889 4.409885 4.788668 5.793753 6.080752 1.374834 7.993719 2.252041 0.000000 4.838439 3.384656 2.202403 2.768179 1.091677 3.438272 2.134633 3.871173 2.780535 4.625688 4.171391 4.155073 0.000000 4.158755 3.384471 2.205720 2.792668 3.439535 1.092176 3.871383 2.132192 4.253665 4.624104 2.783822 4.854191 4.376658 0.000000 6.958114 2.107961 3.461005 4.691681 2.180162 3.871238 1.091960 3.352352 5.160965 2.639508 5.981660 6.521057 2.486616 4.961272 0.000000 6.518647 2.109428 3.461328 4.703328 3.871266 2.179187 3.351935 1.091826 6.048329 2.640148 5.144256 6.967823 4.960961 2.483185 4.212791 0.000000 3.329297 5.372714 3.024490 2.294376 2.978986 4.440247 4.319759 5.412195 1.087905 6.759060 3.345465 2.189350 2.305164 4.985875 4.791650 6.461241 0.000000 2.091677 5.441145 3.055709 2.299413 4.463467 3.054367 5.456770 4.401452 3.367280 6.834483 1.087333 3.254983 4.984647 2.404295 6.500599 4.886640 4.412208 0.000000 8.354911 2.130580 4.827617 6.256797 4.514437 4.003354 3.344365 2.630737 7.365510 1.100032 7.038485 8.511886 5.440886 4.663819 3.622896 2.363739 7.466191 6.994716 0.000000 8.504690 2.130700 4.828247 6.253804 4.005424 4.514119 2.631919 3.344856 7.073894 1.100025 7.314648 8.361030 4.667962 5.439342 2.365863 3.622418 6.912390 7.532264 1.787740 0.000000 8.402994 2.136452 4.806735 6.230473 4.249623 4.250283 3.002368 3.004578 7.193688 1.102532 7.153453 8.407905 5.050466 5.050296 3.059006 3.062021 7.167062 7.246767 1.798913 1.799132 0.000000 2.124758 7.543686 4.754678 3.362515 5.363450 5.874046 6.755926 7.159592 2.275510 9.020760 3.246520 1.085680 4.970818 5.922068 7.411045 8.053230 2.769909 4.168214 9.566135 9.343981 9.425485 0.000000 3.4139207 0.4598311 0.4063252 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3993 LenP2D= 14084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.19D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.979851647395 -516.016846020781 -0.036994373385 -516.058684715713 -0.041838694933 -515.769271978012 0.289412737701 -516.079748995116 -0.310477017104 -516.105024135214 -0.025275140097 -516.106230462695 -0.001206327481 -516.106321063394 -0.000090600699 -516.106327018504 -0.000005955110 -516.106337347695 -0.000010329192 -516.106337308339 0.000000039357 -516.106337516909 -0.000000208570 -516.106337604746 -0.000000087836 -516.106337622287 -0.000000017541 -516.106337622924 -0.000000000637 -516.106337622986 -0.000000000062 -516.106337622991 -0.000000000005 -516.106337623 17 5.138665331266e+02 -2.458280344608e+03 7.926252884452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71845088e+00 1.61263812e-01 -2.05506876e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000725128 0.000504375 -0.000022975 0.003560208 0.002017229 -0.002426233 -0.000771947 -0.002282757 0.000042269 -0.004748284 0.005487773 -0.000044594 -0.005656892 0.011844358 0.000523946 -0.000927633 -0.011392035 0.000247557 0.006008984 0.004057163 0.000035172 0.003369887 -0.006192431 -0.000098843 0.004837651 -0.002651161 -0.000049321 0.019297863 0.000277496 0.002348207 -0.000798038 -0.006796357 -0.000081677 -0.008108344 -0.001577821 -0.000053133 0.005022173 -0.003235429 -0.000078124 0.003252109 0.001943841 -0.000023663 -0.001099504 -0.008481432 -0.000304459 -0.001244192 0.008577063 -0.000070873 -0.001420862 0.009224915 0.000130382 0.004330102 -0.009759593 -0.000149041 -0.006586481 0.002044722 0.001546250 -0.006511470 -0.002242079 0.001548729 -0.003983508 -0.000053615 -0.003130411 -0.007096695 0.008685775 0.000110836 0.019297863 0.005017793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.109487347323 -516.109499125146 -0.000011777823 -516.109492091067 0.000007034079 -516.109501806659 -0.000009715592 -516.109502038592 -0.000000231933 -516.109502048926 -0.000000010334 -516.109502051037 -0.000000002111 -516.109502051269 -0.000000000232 -516.109502051291 -0.000000000022 -516.109502051293 -0.000000000002 -516.109502051 10 5.136621545717e+02 -2.451022450274e+03 7.891567656037e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13244 0.85921 0.96712 0.88135 1.13849 1.08344 1.18786 0.25327 0.22146 0.43849 1.15926 0.83103 0.84410 0.66996 1.00315 1.00362 1.06134 0.07959 0.03614 0.37835 1.17445 0.81380 0.76798 0.44990 0.93550 0.92374 0.71071 -0.12631 -0.23529 0.19762 1.17427 0.81401 0.74991 0.43693 0.90171 0.90007 0.83998 -0.15050 -0.18415 0.25385 1.17433 0.81398 0.75225 0.57964 0.91520 0.95552 0.75975 -0.00214 0.11006 0.21103 1.17433 0.81398 0.75190 0.58406 0.91543 0.95395 0.76074 0.00535 0.10740 0.20841 1.17441 0.81408 0.76965 0.48931 0.94580 0.87560 0.76041 0.07208 0.07797 0.19098 1.17441 0.81411 0.77037 0.47676 0.94584 0.87308 0.76427 0.07001 0.07867 0.19353 1.17432 0.81413 0.75010 0.54121 0.89243 0.94270 0.80588 0.01437 0.15998 0.24404 1.17425 0.81435 0.74087 0.72090 0.71008 0.99498 0.98868 0.03970 0.19051 0.20692 1.17443 0.81406 0.77157 0.54551 0.74764 0.98900 0.80405 0.06703 0.12854 0.19567 1.17451 0.81408 0.77963 0.49210 1.00148 0.69894 0.82742 0.11237 0.03551 0.21220 0.50876 0.22883 0.50889 0.23208 0.50839 0.20625 0.50835 0.20614 0.50803 0.22509 0.50776 0.20341 0.50657 0.22852 0.50656 0.22828 0.50400 0.20784 0.50419 0.20147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C H H H H H H H H H H -0.163140 -0.066551 0.387888 0.263925 -0.269622 -0.275558 -0.170308 -0.161055 -0.339157 -0.581252 -0.237517 -0.148248 0.262410 0.259025 0.285363 0.285506 0.266871 0.288830 0.264914 0.265167 0.288164 0.294345 1.00000 2.72913631e+00 1.80430025e-01 1.70305797e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9368 0.4586 0.0043 6.9519 -17.9728 -49.8630 -71.8680 -4.2447 0.3228 0.2683 28.5951 -3.2950 -25.3001 -4.2447 0.3228 0.2683 101.8285 -1.9198 5.6457 3.7305 24.5538 2.3685 1.0840 -0.9815 0.0548 0.1357 -1921.3817 -366.6692 -80.5076 -119.9791 -4.2636 10.1291 -0.7997 -2.8380 -2.7909 -451.9079 -491.0722 -99.8878 -0.4971 -6.9892 6.4862 0 -516.1095021 6.408E-9 1.381E-4 21.2597853,-2.449779,-18.8100062,-3.1558341,0.2399601,0.1994476 C01 [X(C10H10N1O1)] 2.6018174 0.2078321 0.0406335 @ 0.000020065 0.000404867 0.000050418 -0.000441812 0.000032844 0.000035009 0.000142601 -0.000170070 -0.000027989 -0.000182091 0.000103724 -0.000085580 0.000048503 -0.000014812 0.000000513 -0.000137544 0.000186130 0.000009723 0.000379740 -0.000033315 -0.000032319 0.000397542 0.000047803 0.000002338 0.000237176 0.000050244 0.000117762 -0.000031487 -0.000038915 0.000012281 -0.000065902 -0.000031720 0.000040860 -0.000146837 -0.000485990 -0.000110124 -0.000082156 -0.000065169 -0.000002074 -0.000052994 0.000014181 0.000001213 -0.000040192 0.000009708 0.000005200 -0.000024061 -0.000005700 0.000004131 -0.000116656 -0.000073123 0.000007543 -0.000078439 0.000097386 -0.000003264 0.000036305 -0.000032519 -0.000065083 0.000035182 0.000051343 -0.000037289 0.000035450 -0.000004201 0.000085959 0.000067607 -0.000042696 -0.000009227 150.11309999999997 AuxInfo=1/0/N:10,5,6,9,7,8,12,11,3,4,2,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ONC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s2s6;s4;s2;s1s4;s1s9;s5;s6;s7;s8;s9;s11;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000117923 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 1 1 AuxInfo=1/0/N:10,5,6,9,7,8,12,11,3,4,2,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ONC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s2s6;s4;s2;s1s4;s1s9;s5;s6;s7;s8;s9;s11;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2022.inp" -scrdir="/scratch/" chk=000117923-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 000117923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000487 0.000138 0.171267 0.036834 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.050304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 632.0940204955 140 328 140 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,5,6,9,7,8,12,11,3,4,2,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ONC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s2s6;s4;s2;s1s4;s1s9;s5;s6;s7;s8;s9;s11;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502360 0.000000 3.687043 2.844817 0.000000 2.282220 4.297173 1.452397 0.000000 4.778008 2.415046 1.430948 2.514954 0.000000 4.407069 2.415286 1.432257 2.528447 2.429651 0.000000 6.072174 1.379282 2.457815 3.789962 1.392767 2.780424 0.000000 5.789343 1.381026 2.457973 3.797938 2.780595 1.391597 2.384319 0.000000 2.282069 5.308413 2.612624 1.461141 3.088009 3.908815 4.480419 5.069689 0.000000 7.987581 1.492864 4.337243 5.789565 3.780573 3.780177 2.491311 2.492151 6.771625 0.000000 1.379887 5.262061 2.551767 1.403394 3.837560 3.059396 5.007476 4.449693 2.286558 6.728374 0.000000 1.418202 6.508684 3.694377 2.282889 4.409885 4.788668 5.793753 6.080752 1.374834 7.993719 2.252042 0.000000 4.838439 3.384656 2.202402 2.768179 1.091676 3.438271 2.134633 3.871173 2.780535 4.625688 4.171391 4.155073 0.000000 4.158756 3.384471 2.205721 2.792668 3.439534 1.092176 3.871383 2.132192 4.253666 4.624104 2.783822 4.854191 4.376658 0.000000 6.958115 2.107962 3.461005 4.691681 2.180162 3.871238 1.091960 3.352352 5.160966 2.639508 5.981661 6.521057 2.486616 4.961272 0.000000 6.518647 2.109427 3.461328 4.703327 3.871265 2.179186 3.351935 1.091826 6.048329 2.640148 5.144256 6.967822 4.960960 2.483185 4.212791 0.000000 3.329297 5.372714 3.024490 2.294377 2.978986 4.440247 4.319759 5.412194 1.087906 6.759060 3.345466 2.189350 2.305164 4.985875 4.791650 6.461240 0.000000 2.091677 5.441145 3.055709 2.299412 4.463466 3.054367 5.456770 4.401451 3.367280 6.834483 1.087332 3.254983 4.984646 2.404295 6.500598 4.886640 4.412208 0.000000 8.354912 2.130580 4.827617 6.256797 4.514437 4.003354 3.344365 2.630737 7.365511 1.100031 7.038485 8.511886 5.440886 4.663819 3.622896 2.363740 7.466191 6.994716 0.000000 8.504691 2.130700 4.828247 6.253804 4.005425 4.514119 2.631919 3.344856 7.073895 1.100025 7.314649 8.361030 4.667962 5.439342 2.365863 3.622418 6.912390 7.532264 1.787740 0.000000 8.402994 2.136451 4.806734 6.230472 4.249623 4.250282 3.002368 3.004578 7.193688 1.102532 7.153453 8.407904 5.050466 5.050296 3.059006 3.062021 7.167061 7.246766 1.798912 1.799132 0.000000 2.124757 7.543687 4.754678 3.362516 5.363450 5.874046 6.755927 7.159592 2.275510 9.020761 3.246520 1.085681 4.970818 5.922069 7.411045 8.053230 2.769910 4.168214 9.566135 9.343981 9.425485 0.000000 C10H10NO(1+) 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 0 150.11309999999997 AuxInfo=1/0/N:10,5,6,9,7,8,12,11,3,4,2,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ONC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s2s6;s4;s2;s1s4;s1s9;s5;s6;s7;s8;s9;s11;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.4139208 0.4598310 0.4063252 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3993 LenP2D= 14084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.19D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.988073722230 -516.023981135831 -0.035907413601 -516.065283376796 -0.041302240965 -515.787455167487 0.277828209309 -516.083579437210 -0.296124269723 -516.108235576102 -0.024656138892 -516.109383471395 -0.001147895294 -516.109463650185 -0.000080178790 -516.109469135766 -0.000005485581 -516.109501359689 -0.000032223923 -516.109501236867 0.000000122822 -516.109501531584 -0.000000294717 -516.109501606971 -0.000000075388 -516.109501625652 -0.000000018681 -516.109501626413 -0.000000000761 -516.109501626504 -0.000000000091 -516.109501626497 0.000000000007 -516.109501626 17 5.136621576495e+02 -2.451022437686e+03 7.891567579142e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.97D-15 1.45D-09 XBig12= 7.72D+02 1.84D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.97D-15 1.45D-09 XBig12= 1.67D+02 2.20D+00. 66 vectors produced by pass 2 Test12= 5.97D-15 1.45D-09 XBig12= 8.12D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 5.97D-15 1.45D-09 XBig12= 4.25D-04 2.18D-03. 46 vectors produced by pass 4 Test12= 5.97D-15 1.45D-09 XBig12= 4.77D-08 2.81D-05. 6 vectors produced by pass 5 Test12= 5.97D-15 1.45D-09 XBig12= 1.91D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.45D-09 XBig12= 6.28D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.749 1.556 108.543 0.747 0.010 49.279 442.384 32.447 232.793 1.106 0.030 72.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT670.600S Tue Oct 3 15:16:38 2017 -18.97235 -14.26105 -10.13229 -10.13169 -10.11607 -10.10572 -10.09821 -10.09169 -10.09016 -10.08872 -10.07133 -10.04789 -1.16378 -1.09742 -0.94318 -0.88979 -0.88053 -0.83505 -0.81614 -0.77254 -0.75426 -0.68832 -0.67079 -0.65304 -0.62627 -0.62001 -0.59708 -0.59295 -0.57397 -0.55424 -0.53675 -0.53589 -0.52927 -0.51835 -0.51382 -0.50419 -0.48696 -0.45822 -0.45319 -0.42432 -0.38275 -0.35057 -0.26147 -0.22630 -0.17009 -0.13489 -0.10035 -0.06372 -0.06048 -0.05873 -0.05671 -0.03971 -0.02978 -0.02288 -0.01856 -0.00689 0.00015 0.01974 0.02787 0.02870 0.04869 0.06037 0.06821 0.07276 0.09712 0.10229 0.11406 0.12501 0.13631 0.14565 0.15223 0.15599 0.16213 0.16340 0.17298 0.17982 0.18351 0.19953 0.20206 0.21073 0.22339 0.23212 0.25447 0.26249 0.26392 0.26742 0.27881 0.29416 0.30636 0.31078 0.33597 0.34465 0.37576 0.38458 0.40775 0.45263 0.47068 0.49585 0.51282 0.51581 0.58396 0.58955 0.61638 0.68968 0.70698 0.71846 0.73134 0.75347 0.77748 0.78558 0.81066 0.83341 0.84683 0.87897 0.88586 0.90578 0.92726 0.96945 0.99638 1.00358 1.03315 1.06578 1.10052 1.14987 1.20882 1.25292 1.33761 1.55548 22.12286 22.30780 22.32606 22.34701 22.37482 22.42791 22.51252 22.52462 22.54153 22.59454 31.26525 41.33701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C H H H H H H H H H H -0.163140 -0.066546 0.387888 0.263923 -0.269621 -0.275556 -0.170307 -0.161064 -0.339158 -0.581252 -0.237517 -0.148248 0.262410 0.259025 0.285363 0.285509 0.266871 0.288831 0.264915 0.265167 0.288163 0.294345 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.163140 -0.066546 0.387888 0.263923 -0.007212 -0.016531 0.115056 0.124445 -0.072287 0.236993 0.051314 0.146097 1.00000 2.60204578e+00 2.07723659e-01 2.19181163e-02 2.08748512e+02 1.55594219e+00 1.08542920e+02 7.46564372e-01 1.00440189e-02 4.92791397e+01 -3.0690 -0.0006 -0.0005 0.0004 4.9291 14.6049 19.3622 45.7764 76.0442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6339 45.6682 76.0434 139.9756 190.8938 311.8105 322.1530 346.6107 405.3852 450.5800 506.9213 583.3145 611.8465 639.0598 660.8042 722.5523 748.3320 788.0463 806.4395 843.2011 845.5909 856.2053 871.3775 916.0706 965.3105 971.1255 976.3682 1036.8839 1051.3852 1059.1027 1100.1247 1120.7271 1143.9697 1160.9040 1189.7877 1234.5520 1236.2725 1304.8291 1325.5604 1370.4477 1374.8784 1431.5885 1467.9277 1470.1022 1478.6604 1482.4507 1517.4159 1538.6252 1580.9299 1647.2903 3022.0241 3126.4185 3145.3009 3183.5040 3186.7062 3202.0310 3206.9050 3229.6078 3249.8705 3281.7062 1.0336 3.5203 4.2418 4.3661 4.4015 6.3569 4.2398 3.1921 2.7725 3.6535 2.8761 3.5097 5.5293 2.4879 6.9041 2.8491 1.2907 5.5349 1.5518 6.2031 1.2856 1.6483 1.4426 5.8820 3.0991 1.3447 1.3880 2.8641 1.9753 2.4113 1.8400 1.3581 2.1530 1.3970 4.0709 1.1802 1.2506 1.7709 1.9080 2.1968 3.4876 1.2535 1.4542 1.2315 1.7307 2.1673 3.4956 4.5584 5.3510 5.4748 1.0343 1.1029 1.1039 1.0899 1.0906 1.0983 1.1009 1.0947 1.0989 1.1086 0.0002 0.0043 0.0145 0.0504 0.0945 0.3641 0.2592 0.2259 0.2684 0.4370 0.4354 0.7036 1.2196 0.5986 1.7762 0.8764 0.4258 2.0252 0.5946 2.5985 0.5416 0.7119 0.6453 2.9083 1.7014 0.7472 0.7796 1.8142 1.2865 1.5936 1.3120 1.0050 1.6601 1.1093 3.3953 1.0598 1.1261 1.7764 1.9753 2.4308 3.8843 1.5136 1.8463 1.5682 2.2296 2.8063 4.7422 6.3581 7.8797 8.7530 5.5652 6.3516 6.4346 6.5081 6.5254 6.6346 6.6709 6.7276 6.8382 7.0340 0.2069 0.1367 1.2296 0.1642 0.0434 5.0721 3.0752 0.5393 0.0011 1.0319 24.6124 17.8443 1.0028 1.1577 0.0186 2.0742 23.1344 4.1268 97.1815 17.7549 5.3877 56.4549 0.3160 39.2702 6.7022 0.0167 0.0045 0.6125 1.1260 2.0931 27.1781 19.7375 149.1702 52.9955 39.9169 15.3943 20.1913 17.7678 5.4671 0.5064 17.6308 0.6311 7.0517 16.6377 24.2698 24.1462 11.2593 26.8529 245.6134 363.8944 6.3080 2.8241 1.6609 0.4490 0.1773 0.6501 0.1519 3.2276 5.2256 6.3844 8 7 6 6 6 6 6 6 6 6 6 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