Gaussian 09 GINC-KIMIK2159 CBGUSER 000122311 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:15,8,10,11,6,7,9,13,12,14,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24OOOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s1s10;s2s11s12;s3s4s9;s1;s8;s5;s10;s11;s2;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7609.inp" -scrdir="/scratch/" chk=000122311.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 15 15 15 12 15 13 20 14 24 14 7 9 17 7 8 10 11 9 16 14 12 18 13 19 13 21 22 23 1.3639 1.4254 1.3647 0.9727 1.3751 0.981 1.2441 1.3767 1.369 1.0109 1.3966 1.4229 1.409 1.3994 1.3758 1.0821 1.4288 1.3998 1.0867 1.3977 1.0853 1.3935 1.0935 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 7 7 9 7 7 8 5 5 6 6 6 9 5 5 8 6 6 12 7 7 13 1 1 10 2 2 11 3 3 4 1 1 1 21 21 22 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 20 24 9 17 17 8 10 10 6 11 11 9 16 16 8 14 14 12 18 18 13 19 19 10 13 13 11 12 12 4 9 9 21 22 23 22 23 23 116.968 108.5746 111.5535 110.1786 124.7172 125.1042 107.0673 118.771 134.1617 107.1079 130.2295 122.6626 107.7175 126.4794 125.8031 107.9288 123.7058 128.3654 119.1963 120.3738 120.4298 117.5506 121.1492 121.3002 118.9401 120.2856 120.7743 118.8131 120.1418 121.0451 119.4358 115.2402 125.324 108.2688 110.3949 110.8762 108.6148 108.6189 110.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 20 20 24 24 9 9 17 17 7 7 17 17 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 16 16 5 5 8 8 6 6 18 18 7 7 19 19 1 1 10 10 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 13 13 14 14 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 10 13 21 22 23 11 12 4 9 6 11 6 11 8 14 8 14 5 11 5 11 9 16 9 16 12 18 12 18 13 19 13 19 5 14 5 14 3 4 3 4 1 13 1 13 2 12 2 12 2 11 2 11 -89.9754 90.0011 -177.6288 63.5966 -58.5677 -177.2219 2.7676 0.0086 179.9865 -0.0267 179.9697 179.976 -0.0276 -0.008 179.9529 179.9892 -0.0498 0.0496 -179.9471 -179.9682 0.0351 -0.055 179.9968 179.9667 0.0185 -0.0418 -179.9615 179.9345 0.0148 179.9964 -0.0015 -0.0077 179.9944 0.0389 -179.9196 179.9876 0.029 0.0664 -179.9572 -179.981 -0.0046 179.9989 0.0226 -0.0814 179.9423 179.9766 -0.0128 -0.0255 179.9851 0.04 -179.9708 -179.984 0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5285 LenP2D= 18100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.66D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00681 0.01527 0.01706 0.01925 0.02007 0.02017 0.02021 0.02049 0.02066 0.02077 0.02104 0.02109 0.02146 0.02156 0.02179 0.02270 0.03178 0.03357 0.05994 0.10089 0.10687 0.12880 0.15386 0.15930 0.16008 0.16021 0.16062 0.16177 0.16524 0.17226 0.21786 0.22954 0.23494 0.24010 0.24495 0.24743 0.25015 0.25232 0.25893 0.26520 0.31655 0.33857 0.34317 0.34439 0.35298 0.35383 0.35762 0.37058 0.38846 0.39524 0.41135 0.42101 0.43517 0.45437 0.45577 0.45828 0.46168 0.46839 0.47853 0.48548 0.50336 0.50874 0.51807 0.52307 0.53565 0.85809 RFO step: Lambda=-5.41606064D-07. 1 2 3 0.00131177 0.00000133 0.00000000 0.00000192 0.00000185 0.00000185 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 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 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 2.67018 2.76397 2.63751 1.88067 2.68866 1.87708 2.37274 2.62567 2.66039 1.92488 2.73339 2.71208 2.69790 2.67429 2.65600 2.05627 2.74772 2.63896 2.06655 2.64395 2.06516 2.73086 2.07807 2.09162 2.09185 2.05082 1.88677 1.89542 1.90613 2.22727 2.14979 1.87212 2.08501 2.32605 1.87493 2.26996 2.13829 1.87095 2.23531 2.17693 1.90065 2.13070 2.25184 2.05764 2.10108 2.12447 2.04096 2.15389 2.08834 2.21025 1.94668 2.12625 2.09327 2.07169 2.11822 2.12689 1.92938 2.22692 1.84311 1.93459 1.93383 1.91785 1.91800 1.91540 -0.00555 3.13657 -3.13909 1.06786 -1.06308 3.14002 -0.00087 0.00132 -3.14149 -0.00038 3.14090 3.14095 -0.00096 0.00164 -3.14130 -3.13970 0.00055 -0.00098 3.14090 -3.14159 0.00029 0.00196 -3.14148 -3.14082 -0.00107 0.00037 3.14088 -3.13993 0.00059 3.14146 0.00043 -0.00049 -3.14152 -0.00222 3.14084 3.14115 0.00102 0.00107 3.14136 3.14103 -0.00187 3.14136 -0.00082 0.00086 -3.14132 -3.14083 0.00004 0.00022 3.14109 -0.00058 -3.14146 3.14151 0.00063 0.00006 -0.00002 0.00000 0.00005 -0.00025 -0.00007 -0.00001 -0.00009 -0.00009 -0.00001 -0.00007 -0.00008 0.00003 -0.00002 -0.00007 0.00000 -0.00006 -0.00001 -0.00005 -0.00004 0.00000 -0.00004 -0.00003 0.00002 -0.00005 -0.00006 0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 0.00002 -0.00003 0.00001 -0.00013 0.00007 0.00005 0.00002 0.00002 -0.00004 0.00001 0.00005 -0.00005 0.00002 -0.00007 -0.00001 0.00001 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00004 -0.00001 0.00001 -0.00007 -0.00004 -0.00004 -0.00001 0.00004 0.00002 0.00001 0.00000 -0.00008 -0.00001 -0.00005 0.00002 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00010 0.00006 0.00003 -0.00001 -0.00006 0.00002 -0.00002 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00014 -0.00003 -0.00006 -0.00013 0.00023 0.00000 0.00002 0.00003 0.00005 0.00002 -0.00002 0.00005 0.00005 0.00006 0.00008 0.00001 -0.00006 -0.00003 0.00005 -0.00002 0.00001 0.00014 0.00001 0.00003 0.00006 -0.00033 0.00023 -0.00025 -0.00007 0.00002 0.00005 0.00005 0.00000 -0.00005 0.00004 -0.00005 0.00001 -0.00010 -0.00003 0.00013 0.00008 -0.00008 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00008 0.00008 -0.00019 0.00019 0.00001 -0.00015 0.00017 -0.00003 0.00006 -0.00023 0.00013 -0.00024 0.00011 -0.00006 0.00015 0.00000 0.00003 0.00066 0.00104 0.00047 0.00038 0.00030 -0.00041 -0.00020 -0.00048 0.00048 0.00031 0.00035 -0.00019 -0.00015 -0.00110 -0.00050 -0.00062 -0.00003 0.00057 0.00053 0.00036 0.00032 -0.00122 -0.00029 -0.00097 -0.00004 -0.00019 0.00008 -0.00046 -0.00019 -0.00020 -0.00004 -0.00015 0.00000 0.00143 0.00078 0.00053 -0.00012 -0.00098 0.00006 -0.00025 0.00079 0.00034 -0.00009 0.00006 -0.00037 0.00007 -0.00014 -0.00008 -0.00028 -0.00031 -0.00010 0.00006 0.00026 0.00029 -0.00001 0.00009 0.00027 -0.00077 -0.00010 -0.00002 -0.00016 -0.00022 -0.00004 -0.00007 -0.00020 -0.00003 -0.00014 -0.00022 -0.00003 -0.00001 0.00005 -0.00018 -0.00003 -0.00002 -0.00029 -0.00008 0.00000 -0.00020 0.00049 -0.00026 0.00051 0.00014 -0.00011 -0.00003 -0.00009 0.00002 0.00007 -0.00007 0.00006 0.00001 0.00017 0.00007 -0.00024 -0.00015 0.00013 0.00002 -0.00014 -0.00012 0.00026 0.00003 0.00001 -0.00004 0.00000 -0.00015 0.00015 0.00030 -0.00023 -0.00007 -0.00008 0.00048 -0.00040 0.00046 -0.00042 0.00004 -0.00023 -0.00001 0.00017 -0.00022 -0.00120 -0.00090 -0.00067 -0.00062 0.00016 -0.00017 -0.00011 0.00015 0.00025 0.00091 -0.00018 0.00047 -0.00107 -0.00059 -0.00066 -0.00018 0.00063 0.00004 0.00001 -0.00059 -0.00127 -0.00012 -0.00052 0.00063 -0.00008 0.00023 -0.00090 -0.00059 -0.00019 -0.00041 0.00054 0.00033 0.00144 0.00092 0.00034 -0.00018 -0.00030 -0.00002 0.00028 0.00056 -0.00032 0.00075 -0.00063 0.00044 -0.00020 0.00013 0.00000 0.00034 0.00045 0.00012 -0.00047 -0.00081 0.00015 -0.00004 0.00003 0.00014 -0.00054 -0.00010 -0.00001 -0.00014 -0.00017 -0.00002 -0.00009 -0.00015 0.00002 -0.00008 -0.00014 -0.00001 -0.00007 0.00002 -0.00013 -0.00005 -0.00001 -0.00015 -0.00006 0.00002 -0.00014 0.00016 -0.00003 0.00026 0.00007 -0.00008 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00007 0.00004 -0.00011 -0.00007 0.00006 0.00001 -0.00014 -0.00008 0.00022 0.00004 -0.00007 0.00003 -0.00019 0.00004 0.00015 0.00015 -0.00006 -0.00009 0.00000 0.00026 -0.00026 0.00022 -0.00032 -0.00002 -0.00008 0.00000 0.00020 0.00043 -0.00016 -0.00043 -0.00029 -0.00032 -0.00025 -0.00037 -0.00059 0.00064 0.00056 0.00126 -0.00037 0.00033 -0.00217 -0.00109 -0.00128 -0.00021 0.00120 0.00057 0.00036 -0.00027 -0.00249 -0.00041 -0.00149 0.00059 -0.00027 0.00031 -0.00136 -0.00078 -0.00039 -0.00045 0.00039 0.00034 0.00287 0.00170 0.00087 -0.00030 -0.00128 0.00004 0.00003 0.00135 0.00002 0.00066 -0.00057 0.00007 -0.00013 0.00000 -0.00007 0.00005 0.00014 0.00001 -0.00042 -0.00054 2.67033 2.76393 2.63754 1.88081 2.68812 1.87698 2.37273 2.62553 2.66022 1.92486 2.73329 2.71192 2.69792 2.67421 2.65586 2.05626 2.74765 2.63898 2.06642 2.64389 2.06515 2.73071 2.07801 2.09165 2.09171 2.05098 1.88674 1.89568 1.90620 2.22718 2.14980 1.87208 2.08503 2.32607 1.87490 2.26997 2.13831 1.87102 2.23535 2.17682 1.90058 2.13076 2.25185 2.05750 2.10100 2.12469 2.04099 2.15382 2.08837 2.21007 1.94671 2.12641 2.09343 2.07163 2.11813 2.12689 1.92964 2.22666 1.84332 1.93427 1.93381 1.91777 1.91799 1.91560 -0.00512 3.13641 -3.13952 1.06757 -1.06340 3.13977 -0.00124 0.00073 -3.14085 0.00019 -3.14103 3.14058 -0.00064 -0.00053 3.14080 -3.14099 0.00034 0.00022 3.14147 -3.14122 0.00003 -0.00053 3.14130 3.14087 -0.00048 0.00010 3.14119 -3.14129 -0.00019 3.14107 -0.00002 -0.00010 -3.14118 0.00065 -3.14065 -3.14116 0.00072 -0.00021 3.14140 3.14107 -0.00052 3.14138 -0.00015 0.00029 -3.14124 -3.14096 0.00004 0.00015 3.14114 -0.00045 -3.14145 3.14109 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000044 0.007171 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.433276e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 15 15 15 12 15 13 20 14 24 14 7 9 17 7 8 10 11 9 16 14 12 18 13 19 13 21 22 23 1.413 1.4626 1.3957 0.9952 1.4228 0.9933 1.2556 1.3894 1.4078 1.0186 1.4464 1.4352 1.4277 1.4152 1.4055 1.0881 1.454 1.3965 1.0936 1.3991 1.0928 1.4451 1.0997 1.1068 1.107 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0|-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 = -0.0001 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 A38 A39 12 13 14 7 7 9 7 7 8 5 5 6 6 6 9 5 5 8 6 6 12 7 7 13 1 1 10 2 2 11 3 3 4 1 1 1 21 21 22 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 20 24 9 17 17 8 10 10 6 11 11 9 16 16 8 14 14 12 18 18 13 19 19 10 13 13 11 12 12 4 9 9 21 22 23 22 23 23 117.5032 108.1042 108.5995 109.2133 127.6129 123.1738 107.2648 119.4623 133.2729 107.4256 130.0594 122.5151 107.1973 128.0739 124.7287 108.899 122.0801 129.0209 117.8939 120.3831 121.723 116.9382 123.4089 119.6529 126.6383 111.5365 121.8252 119.9357 118.699 121.3653 121.862 110.5451 127.5928 105.6022 110.8438 110.8003 109.8845 109.8931 109.7442 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 15 15 12 12 12 20 20 24 24 9 9 17 17 7 7 17 17 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 16 16 5 5 8 8 6 6 18 18 7 7 19 19 1 1 10 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 15 15 15 13 13 14 14 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 10 13 21 22 23 11 12 4 9 6 11 6 11 8 14 8 14 5 11 5 11 9 16 9 16 12 18 12 18 13 19 13 19 5 14 5 14 3 4 3 4 1 13 1 13 2 12 2 12 2 11 2 -0.3182 179.7122 -179.8568 61.184 -60.9103 179.9098 -0.05 0.0759 -179.994 -0.0217 -180.0398 179.963 -0.0551 0.0938 180.017 -179.8917 0.0315 -0.0562 179.9602 -179.9996 0.0169 0.1122 180.0062 180.0444 -0.0615 0.0209 179.9592 -179.9047 0.0335 179.9924 0.0248 -0.0281 -179.9956 -0.1269 -180.0432 -180.0255 0.0583 0.0614 179.9866 179.968 -0.1069 179.9865 -0.0467 0.0491 -179.9841 -179.9563 0.0024 0.0125 179.9712 -0.0334 -179.9926 179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 198.11129999999991 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13216 0.85960 0.92933 0.89416 1.07795 1.29564 1.11570 0.23503 0.42354 0.32756 1.13223 0.85948 0.94714 0.88365 0.99896 1.17916 1.30627 0.19442 0.38834 0.51413 1.13225 0.85951 0.94499 0.87248 1.04980 1.15706 1.27532 0.26256 0.37489 0.52039 1.13250 0.85920 0.97356 0.85021 1.21953 1.13432 1.03440 0.35811 0.30098 0.37846 1.15905 0.83114 0.82631 0.71715 0.98379 1.01031 1.16075 0.11830 0.17427 0.44598 1.17422 0.81392 0.75282 0.37693 0.93452 0.90894 0.82787 -0.14658 -0.20107 0.21981 1.17426 0.81390 0.76293 0.27454 0.85160 0.95042 0.82693 -0.01760 -0.10377 0.19500 1.17426 0.81402 0.74374 0.57483 0.89826 0.95775 0.79919 0.08340 0.22195 0.23017 1.17421 0.81408 0.76298 0.27241 0.90970 0.86037 0.88039 -0.07053 -0.08063 0.22483 1.17431 0.81399 0.74635 0.56660 0.91484 0.94473 0.77799 0.14815 0.22520 0.24190 1.17420 0.81416 0.73694 0.54182 0.89738 0.94225 0.83916 0.09884 0.19007 0.25865 1.17424 0.81398 0.76037 0.28095 0.80836 0.91634 0.88237 0.02460 -0.05097 0.22104 1.17434 0.81392 0.77428 0.29111 0.85350 0.89372 0.83174 -0.04741 0.03872 0.19960 1.17451 0.81389 0.80185 0.18791 0.92659 0.80558 0.76184 0.16241 0.10824 0.17284 1.17431 0.81431 0.74816 0.67334 0.92669 0.95510 0.77949 0.18101 0.18664 0.09645 0.51290 0.19792 0.49092 0.17556 0.51527 0.21981 0.51363 0.22389 0.48712 0.14373 0.51642 0.24168 0.51755 0.25115 0.51957 0.26485 0.47404 0.13357 -2.1648 1.1935 -1.7260 3.0150 -74.7675 -84.2561 -88.6855 17.4246 4.8362 1.4172 7.8022 -1.6864 -6.1158 17.4246 4.8362 1.4172 -30.7828 -3.2414 4.5092 4.4548 43.0581 -29.8492 6.4741 0.4654 -0.8609 -10.9406 -3454.6565 -703.7406 -143.7889 340.2412 32.4469 45.9879 -8.5081 -18.7703 -1.7838 -892.4711 -722.3754 -154.3441 34.6682 2.3203 -9.0150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:15,8,10,11,6,7,9,13,12,14,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24OOOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s1s10;s2s11s12;s3s4s9;s1;s8;s5;s10;s11;s2;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.635584 0.000000 8.193185 7.620001 0.000000 8.206611 8.382817 2.342403 0.000000 5.568570 4.948948 2.704639 3.686933 0.000000 3.767382 4.221507 4.579124 4.458635 2.286148 0.000000 4.193290 3.687294 4.080359 4.712753 1.389444 1.446447 0.000000 5.111110 5.625292 3.732635 3.106424 2.288919 1.435169 2.320371 0.000000 6.023423 5.957997 2.364430 2.432740 1.407817 2.286460 2.280338 1.405494 0.000000 2.510338 3.734211 6.006745 5.734505 3.629902 1.427666 2.482302 2.628104 3.698620 0.000000 3.679975 2.419607 5.200446 6.097399 2.542484 2.509085 1.415173 3.675106 3.668430 2.909755 0.000000 1.412998 2.444066 6.780970 6.878100 4.159744 2.419470 2.792538 3.819341 4.635169 1.396478 2.480044 0.000000 2.363064 1.395709 6.445736 7.035513 3.741955 2.826645 2.398799 4.230580 4.627468 2.483317 1.399117 1.445110 0.000000 7.469316 7.350381 1.422775 1.255600 2.504096 3.713475 3.664371 2.581272 1.454029 5.099754 4.996856 6.086634 6.048302 0.000000 1.462630 4.095902 8.926730 8.566540 6.450821 4.350737 5.149852 5.485947 6.625314 2.927152 4.927134 2.458585 3.719748 8.015018 0.000000 5.586815 6.479929 4.295706 3.024203 3.333660 2.273721 3.381823 1.088130 2.214039 3.090239 4.693515 4.435259 5.089744 2.950258 5.688911 0.000000 6.326735 5.327987 2.406512 4.018443 1.018602 3.279830 2.166951 3.258971 2.142153 4.574224 2.934930 4.943397 4.284689 2.763588 7.316433 4.262407 0.000000 2.822071 4.622553 6.621448 5.969607 4.480079 2.193954 3.478535 2.966282 4.258385 1.093573 4.003328 2.179918 3.482731 5.546640 2.654862 3.038205 5.470055 0.000000 4.522602 2.649059 5.328829 6.600670 2.915044 3.514822 2.213618 4.532378 4.241230 4.002168 1.092837 3.466262 2.159805 5.412585 5.861441 5.594747 2.927413 5.095714 0.000000 2.053594 0.995209 8.384652 8.949223 5.684450 4.603701 4.348517 6.038254 6.560365 3.814120 3.230149 2.420386 1.949797 7.990930 3.441623 6.783058 6.165044 4.525307 3.610785 0.000000 2.052739 4.473904 9.974850 9.664450 7.448312 5.411486 6.112595 6.579200 7.694425 3.998152 5.725588 3.340650 4.414043 9.096096 1.099668 6.786106 8.275305 3.749469 6.572175 3.641466 0.000000 2.125195 4.629409 8.803820 8.289265 6.444377 4.283192 5.220425 5.281480 6.482866 2.909556 5.174322 2.772370 4.095368 7.821306 1.106839 5.374969 7.348525 2.443057 6.153238 4.068727 1.806193 0.000000 2.124747 4.623931 8.800111 8.287710 6.439840 4.280944 5.215977 5.279540 6.479928 2.909187 5.168940 2.769805 4.090550 7.818550 1.106960 5.374566 7.343120 2.446332 6.147030 4.063621 1.806387 1.810599 0.000000 9.150514 8.612558 0.993308 2.405641 3.695290 5.487080 5.065372 4.515637 3.219571 6.910220 6.192952 7.740613 7.437150 1.977996 9.836902 4.923055 3.368563 7.459734 6.295975 9.377306 10.897138 9.681583 9.678042 0.000000 1.5712028 0.2881632 0.2438922 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5268 LenP2D= 17980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.20D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -740.923276257515 -741.007884218534 -0.084607961020 -741.068269496532 -0.060385277998 -740.594205334045 0.474064162487 -741.154718791529 -0.560513457484 -741.182046935373 -0.027328143843 -741.194475622773 -0.012428687401 -741.194915620948 -0.000439998175 -741.194931740161 -0.000016119213 -741.194940411919 -0.000008671759 -741.194927576579 0.000012835340 -741.194927650690 -0.000000074111 -741.194927750231 -0.000000099541 -741.194927843570 -0.000000093339 -741.194927853217 -0.000000009647 -741.194927853569 -0.000000000352 -741.194927853592 -0.000000000023 -741.194927853605 -0.000000000013 -741.194927854 18 7.389644604145e+02 -3.628391098642e+03 1.201277545884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289920. IVT= 106294 IEndB= 106294 NGot= 2818572288 MDV= 2717695689 LenX= 2717695689 LenY= 2717667024 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.51713570e-01 4.69562457e-01 -6.79079384e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.033506825 0.000298490 0.031100100 -0.008906502 0.023776696 -0.004141340 -0.010985090 0.033248457 -0.002856883 0.010954721 -0.024998233 0.001880144 -0.005118623 0.038258997 -0.003620260 -0.006925988 -0.028254530 0.003800922 -0.002046693 0.026866947 -0.002889982 -0.004958185 -0.031674319 0.003438295 0.006795178 -0.001516417 -0.000207574 -0.000693254 -0.002856639 0.000108593 0.002435959 0.007393879 -0.000559669 0.039032213 -0.032549557 -0.002512907 0.019614363 0.022062689 -0.002630701 0.012484307 -0.011480336 0.000624913 -0.009737139 -0.007566455 -0.015734188 0.002964320 -0.003382737 0.000310259 0.005469787 0.005109373 -0.000676859 -0.003502040 -0.004907510 0.001074634 -0.003372109 0.005891560 -0.000107084 -0.017465242 -0.008112094 0.005563470 -0.004112887 -0.001702885 0.003552709 0.003851391 -0.004893298 -0.006327339 -0.000500578 0.005345866 -0.009286934 0.008228914 -0.004357945 0.000097680 0.039032213 0.013954843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.219171750012 -741.219196832197 -0.000025082185 -741.219193673529 0.000003158668 -741.219197334329 -0.000003660801 -741.219197449342 -0.000000115013 -741.219197461834 -0.000000012492 -741.219197463766 -0.000000001932 -741.219197463946 -0.000000000180 -741.219197463959 -0.000000000013 -741.219197464 9 7.378637412844e+02 -3.597215374066e+03 1.186476524964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289920. IVT= 106294 IEndB= 106294 NGot= 2818572288 MDV= 2717695689 LenX= 2717695689 LenY= 2717667024 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V V V V V V V V -18.814033 -18.806661 -18.792585 -18.759186 -14.049865 -10.035244 -9.976182 -9.974268 -9.967000 -9.952926 -9.950932 -9.919297 -9.918270 -9.913577 -9.910147 -1.006950 -0.994553 -0.965474 -0.928858 -0.908352 -0.778360 -0.726293 -0.700531 -0.678398 -0.659567 -0.605444 -0.567448 -0.549700 -0.533290 -0.519492 -0.486671 -0.476114 -0.451167 -0.429139 -0.415394 -0.414062 -0.404841 -0.401221 -0.392986 -0.388791 -0.376371 -0.371783 -0.350570 -0.342166 -0.339399 -0.308831 -0.305913 -0.303610 -0.272584 -0.266938 -0.247994 -0.232135 -0.193057 -0.184270 -0.084672 -0.028590 -0.005564 0.012077 0.035645 0.056822 0.073446 0.076635 0.082751 0.096548 0.111731 0.121720 0.129058 0.137226 0.145809 0.148247 0.154999 0.158726 0.178123 0.184375 0.199590 0.215219 0.217585 0.247216 0.251178 0.258514 0.262582 0.277130 0.282293 0.291428 0.296933 0.316845 0.319602 0.326967 0.341296 0.347504 0.365710 0.371345 0.374174 0.383979 0.390771 0.393705 0.403342 0.407207 0.417387 0.432952 0.450242 0.451696 0.469849 0.474709 0.490101 0.518671 0.524068 0.538170 0.548385 0.575509 0.584762 0.598133 0.626975 0.664884 0.669896 0.687083 0.688861 0.699003 0.713915 0.734930 0.749927 0.787035 0.792883 0.798308 0.803469 0.839125 0.845586 0.872712 0.873966 0.924587 0.950398 0.961037 0.981032 0.988843 1.000407 1.011773 1.035109 1.038669 1.052944 1.073782 1.117357 1.145954 1.166349 1.200330 1.211392 1.302480 1.318407 1.387369 1.475802 1.603854 1.705115 1.743450 1.780742 22.240749 22.414775 22.498170 22.515080 22.580267 22.584192 22.635009 22.703455 22.731350 22.783642 31.506099 41.462021 41.522729 41.540888 41.543076 29.116941 29.116695 29.116751 29.117359 22.044790 15.956967 15.956312 15.955709 15.958483 15.954289 15.954972 15.954015 15.953405 15.954101 15.954169 2.493614 2.462395 2.666646 2.838310 1.841410 1.643603 1.693529 1.753524 1.786284 1.623869 1.869934 1.553388 1.733706 1.546057 1.683457 1.777037 1.783221 1.516348 1.181493 1.749068 1.549230 1.282288 2.121768 1.376021 1.583362 1.320323 1.640894 1.495878 2.085318 1.979313 2.097288 2.069936 1.757391 2.336245 1.615739 1.490106 2.473880 1.625705 1.769337 1.945472 1.686221 1.869480 1.926265 1.578466 2.038684 1.341180 1.352463 1.794542 1.569359 1.908727 1.247785 1.746463 2.116788 1.733126 1.869611 1.163251 1.781641 1.405129 1.830026 1.961172 1.975300 1.128638 1.657701 1.879082 1.261740 1.644750 1.721420 1.273659 1.868344 1.796508 1.997547 1.454276 1.486297 1.374011 1.950186 1.833698 1.453583 2.193257 2.064636 1.496130 2.405223 2.423290 1.934021 2.254464 2.327088 2.317166 1.531002 1.537175 2.031705 2.158016 1.548575 2.711775 2.280358 2.139705 2.705649 2.311691 2.796305 2.923542 2.618936 2.761700 2.590879 2.256944 2.712806 2.665086 2.772341 2.374823 2.563306 2.642389 2.673931 2.713042 2.735243 2.927374 2.994563 2.611699 3.004684 2.765234 2.607664 2.923242 2.682812 2.797287 2.982387 2.499766 2.779055 2.901768 2.688894 2.977735 2.917565 2.854268 2.842717 2.836656 2.846520 2.842723 2.968166 3.874685 4.828563 5.186205 5.075706 5.399047 57.410196 57.411660 57.390121 57.412772 57.396734 57.404771 57.396517 57.399274 57.392376 57.381617 80.072340 105.853341 105.845558 105.841239 105.841604 7.378637412844D+02 PT2162.500S 2017-08-27T15:55:44.000+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 O O O O N C C C C C C C C C C H H H H H H H H H -0.290657 -0.403781 -0.449245 -0.241282 -0.427038 0.338634 0.271784 -0.497571 0.252186 -0.554049 -0.493472 0.168731 0.176490 0.084339 -0.535495 0.289183 0.333525 0.264921 0.262488 0.369154 0.241897 0.231295 0.215573 0.392392 0.00000 -10.03524 -9.97618 -9.97427 -9.96700 -9.95293 -9.95093 -9.91930 -9.91827 -9.91358 -9.91015 -1.00695 -0.99455 -0.96547 -0.92886 -0.90835 -0.77836 -0.72629 -0.70053 -0.67840 -0.65957 -0.60544 -0.56745 -0.54970 -0.53329 -0.51949 -0.48667 -0.47611 -0.45117 -0.42914 -0.41539 -0.41406 -0.40484 -0.40122 -0.39299 -0.38879 -0.37637 -0.37178 -0.35057 -0.34217 -0.33940 -0.30883 -0.30591 -0.30361 -0.27258 -0.26694 -0.24799 -0.23214 -0.19306 -0.18427 -0.08467 -0.02859 -0.00556 0.01208 0.03564 0.05682 0.07345 0.07663 0.08275 0.09655 0.11173 0.12172 0.12906 0.13723 0.14581 0.14825 0.15500 0.15873 0.17812 0.18437 0.19959 0.21522 0.21759 0.24722 0.25118 0.25851 0.26258 0.27713 0.28229 0.29143 0.29693 0.31685 0.31960 0.32697 0.34130 0.34750 0.36571 0.37135 0.37417 0.38398 0.39077 0.39371 0.40334 0.40721 0.41739 0.43295 0.45024 0.45170 0.46985 0.47471 0.49010 0.51867 0.52407 0.53817 0.54839 0.57551 0.58476 0.59813 0.62697 0.66488 0.66990 0.68708 0.68886 0.69900 0.71391 0.73493 0.74993 0.78704 0.79288 0.79831 0.80347 0.83912 0.84559 0.87271 0.87397 0.92459 0.95040 0.96104 0.98103 0.98884 1.00041 1.01177 1.03511 1.03867 1.05294 1.07378 1.11736 1.14595 1.16635 1.20033 1.21139 1.30248 1.31841 1.38737 1.47580 1.60385 1.70512 1.74345 1.78074 22.24075 22.41478 22.49817 22.51508 22.58027 22.58419 22.63501 22.70345 22.73135 22.78364 31.50610 41.46202 41.52273 41.54089 41.54308 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|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|V|V|V|V|V|V|V|V|V|V|V -18.81403 -18.80666 -18.79258 -18.75919 -14.04986 -10.03524 -9.97618 -9.97427 -9.96700 -9.95293 -9.95093 -9.91930 -9.91827 -9.91358 -9.91015 -1.00695 -0.99455 -0.96547 -0.92886 -0.90835 -0.77836 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85947 0.93550 0.90604 1.05061 1.07229 1.31836 0.28459 0.28412 0.48814 1.13230 0.85945 0.94836 0.89898 0.99129 1.16561 1.30044 0.21143 0.39772 0.51993 1.13235 0.85942 0.94921 0.89395 1.04072 1.12960 1.27565 0.27684 0.38344 0.52947 1.13254 0.85916 0.97681 0.85496 1.21930 1.11242 1.04063 0.36453 0.29716 0.38107 1.15911 0.83114 0.82479 0.74202 0.97687 0.99928 1.14828 0.13219 0.19630 0.44502 1.17429 0.81396 0.74935 0.42970 0.91950 0.88686 0.82530 -0.13373 -0.19746 0.21635 1.17432 0.81397 0.76007 0.31551 0.83410 0.93411 0.82603 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0.315899 0.270337 -0.483863 0.273085 -0.536990 -0.478901 0.221129 0.172699 0.073132 -0.520706 0.281758 0.339920 0.257752 0.264547 0.383538 0.244249 0.228715 0.228734 0.386092 0.00000 -1.07757214e+00 -1.61360863e-01 -5.99966849e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7389 -0.4101 -0.1525 2.7736 -74.8600 -82.6270 -89.4806 23.4349 4.6207 1.8477 7.4625 -0.3044 -7.1581 23.4349 4.6207 1.8477 -30.2885 -28.5707 26.8865 -6.9800 13.8977 9.2966 6.8327 -8.2581 6.8250 -4.6437 -3494.6347 -850.7153 -127.2097 439.2176 44.3349 127.2412 -50.8067 -50.2176 -64.8793 -875.9857 -730.0395 -171.4955 -15.4613 1.6236 11.7292 0 -741.2191975 8.88E-9 8.6E-5 5.5481814,-0.226342,-5.3218394,17.4232577,3.4353873,1.3737476 C01 [X(C10H9N1O4)] -1.0775721 -0.1613609 -0.0599967 @ -0.000054783 -0.000079737 -0.000021903 0.000040079 0.000004573 0.000015193 -0.000018580 -0.000246398 -0.000085268 -0.000028253 0.000008103 -0.000059262 -0.000037013 -0.000121084 0.000060145 0.000103526 0.000087208 -0.000152790 0.000060048 -0.000036504 0.000063464 -0.000038648 0.000045259 0.000262018 -0.000010313 0.000031255 -0.000253977 -0.000126382 -0.000128791 -0.000102668 -0.000042672 -0.000047110 -0.000033451 0.000145902 0.000154144 0.000128060 0.000021346 0.000014633 -0.000017524 0.000051696 0.000256654 0.000177011 -0.000008259 -0.000047493 -0.000086696 0.000004253 0.000001184 0.000014302 -0.000011913 -0.000004993 0.000029110 0.000031361 0.000042416 0.000010320 0.000021614 -0.000006451 0.000000260 -0.000051870 -0.000013707 -0.000016570 0.000027661 -0.000006178 -0.000003304 0.000014735 0.000031561 0.000042553 -0.000028595 0.000040060 0.000029980 -0.000064939 0.000021393 0.000000997 198.11129999999991 AuxInfo=1/0/N:15,8,10,11,6,7,9,13,12,14,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24OOOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s1s10;s2s11s12;s3s4s9;s1;s8;s5;s10;s11;s2;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000122311 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:15,8,10,11,6,7,9,13,12,14,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24OOOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s1s10;s2s11s12;s3s4s9;s1;s8;s5;s10;s11;s2;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21985.inp" -scrdir="/scratch/" chk=000122311-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000122311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000087 0.007775 0.002860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.530989e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.6559321811 168 396 168 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:15,8,10,11,6,7,9,13,12,14,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24OOOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s1s10;s2s11s12;s3s4s9;s1;s8;s5;s10;s11;s2;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.635584 0.000000 8.193184 7.620001 0.000000 8.206611 8.382818 2.342402 0.000000 5.568569 4.948948 2.704639 3.686934 0.000000 3.767381 4.221507 4.579124 4.458636 2.286148 0.000000 4.193289 3.687294 4.080359 4.712754 1.389445 1.446446 0.000000 5.111110 5.625292 3.732634 3.106424 2.288919 1.435169 2.320371 0.000000 6.023423 5.957997 2.364429 2.432740 1.407817 2.286460 2.280338 1.405494 0.000000 2.510338 3.734211 6.006745 5.734505 3.629902 1.427665 2.482301 2.628104 3.698620 0.000000 3.679974 2.419607 5.200446 6.097400 2.542484 2.509084 1.415173 3.675106 3.668431 2.909755 0.000000 1.412998 2.444066 6.780970 6.878100 4.159744 2.419469 2.792537 3.819341 4.635169 1.396478 2.480043 0.000000 2.363064 1.395709 6.445736 7.035513 3.741954 2.826644 2.398798 4.230580 4.627468 2.483317 1.399117 1.445110 0.000000 7.469316 7.350381 1.422775 1.255599 2.504096 3.713475 3.664371 2.581271 1.454028 5.099753 4.996856 6.086634 6.048302 0.000000 1.462630 4.095902 8.926729 8.566540 6.450820 4.350737 5.149851 5.485947 6.625314 2.927152 4.927134 2.458585 3.719748 8.015017 0.000000 5.586815 6.479930 4.295705 3.024204 3.333660 2.273721 3.381822 1.088130 2.214039 3.090238 4.693515 4.435259 5.089743 2.950257 5.688911 0.000000 6.326735 5.327988 2.406511 4.018443 1.018602 3.279830 2.166952 3.258970 2.142152 4.574224 2.934931 4.943396 4.284689 2.763587 7.316433 4.262406 0.000000 2.822071 4.622553 6.621447 5.969607 4.480078 2.193953 3.478534 2.966282 4.258385 1.093573 4.003328 2.179918 3.482731 5.546639 2.654862 3.038205 5.470054 0.000000 4.522602 2.649059 5.328829 6.600670 2.915044 3.514821 2.213618 4.532378 4.241230 4.002168 1.092837 3.466261 2.159804 5.412585 5.861441 5.594747 2.927414 5.095713 0.000000 2.053594 0.995209 8.384652 8.949224 5.684451 4.603701 4.348517 6.038254 6.560365 3.814121 3.230150 2.420386 1.949798 7.990930 3.441623 6.783058 6.165045 4.525308 3.610785 0.000000 2.052739 4.473904 9.974850 9.664451 7.448312 5.411486 6.112595 6.579201 7.694425 3.998153 5.725588 3.340651 4.414044 9.096096 1.099669 6.786107 8.275305 3.749470 6.572175 3.641465 0.000000 2.125195 4.629409 8.803820 8.289266 6.444377 4.283193 5.220425 5.281480 6.482866 2.909556 5.174322 2.772370 4.095369 7.821306 1.106839 5.374969 7.348525 2.443057 6.153238 4.068727 1.806193 0.000000 2.124747 4.623930 8.800111 8.287711 6.439840 4.280944 5.215977 5.279540 6.479928 2.909188 5.168940 2.769806 4.090550 7.818549 1.106959 5.374566 7.343120 2.446332 6.147029 4.063620 1.806388 1.810599 0.000000 9.150515 8.612559 0.993309 2.405641 3.695291 5.487080 5.065372 4.515637 3.219572 6.910220 6.192953 7.740613 7.437150 1.977997 9.836902 4.923055 3.368563 7.459734 6.295975 9.377307 10.897138 9.681583 9.678042 0.000000 C10H9NO4 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 0 198.11129999999991 AuxInfo=1/0/N:15,8,10,11,6,7,9,13,12,14,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24OOOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s1s10;s2s11s12;s3s4s9;s1;s8;s5;s10;s11;s2;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5712030 0.2881631 0.2438922 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= 5886 NPrTT= 30723 LenC2= 5268 LenP2D= 17980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.20D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -740.960511652304 -741.038213242857 -0.077701590553 -741.093426293188 -0.055213050332 -740.596455981237 0.496970311951 -741.179156219790 -0.582700238552 -741.207732591256 -0.028576371467 -741.218654608302 -0.010922017045 -741.219152624915 -0.000498016613 -741.219179938646 -0.000027313731 -741.219187059641 -0.000007120995 -741.219206573732 -0.000019514091 -741.219206136092 0.000000437640 -741.219206765737 -0.000000629645 -741.219206795065 -0.000000029328 -741.219206801862 -0.000000006797 -741.219206802118 -0.000000000256 -741.219206802128 -0.000000000010 -741.219206802146 -0.000000000018 -741.219206802 18 7.378636800529e+02 -3.597215163269e+03 1.186476344233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103290196. IVT= 106570 IEndB= 106570 NGot= 2818572288 MDV= 2717695413 LenX= 2717695413 LenY= 2717666748 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190906. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.21D-15 1.33D-09 XBig12= 1.01D+03 2.83D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 2.58D+02 2.92D+00. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 1.37D+00 1.79D-01. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 1.56D-03 5.76D-03. 64 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 2.25D-07 5.77D-05. 16 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 1.01D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 1.92D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.919 7.968 131.203 -0.010 0.023 56.283 550.602 52.452 290.237 -0.059 0.081 83.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT854.400S 2017-08-27T15:57:10.000+02:00 -18.81404 -18.80667 -18.79259 -18.75919 -14.04987 -10.03525 -9.97618 -9.97427 -9.96700 -9.95293 -9.95094 -9.91929 -9.91827 -9.91358 -9.91015 -1.00695 -0.99455 -0.96548 -0.92886 -0.90836 -0.77836 -0.72629 -0.70053 -0.67840 -0.65957 -0.60545 -0.56745 -0.54970 -0.53329 -0.51949 -0.48667 -0.47612 -0.45117 -0.42914 -0.41540 -0.41406 -0.40485 -0.40122 -0.39299 -0.38879 -0.37637 -0.37178 -0.35057 -0.34217 -0.33940 -0.30883 -0.30591 -0.30361 -0.27259 -0.26694 -0.24799 -0.23214 -0.19306 -0.18427 -0.08467 -0.02859 -0.00557 0.01208 0.03564 0.05681 0.07345 0.07664 0.08275 0.09655 0.11172 0.12172 0.12906 0.13722 0.14581 0.14824 0.15498 0.15872 0.17812 0.18436 0.19958 0.21522 0.21756 0.24719 0.25116 0.25848 0.26255 0.27711 0.28222 0.29141 0.29693 0.31683 0.31960 0.32700 0.34127 0.34749 0.36570 0.37131 0.37417 0.38397 0.39075 0.39370 0.40335 0.40719 0.41737 0.43295 0.45023 0.45169 0.46980 0.47471 0.49012 0.51865 0.52407 0.53818 0.54838 0.57553 0.58478 0.59813 0.62695 0.66488 0.66992 0.68708 0.68887 0.69902 0.71394 0.73497 0.74996 0.78706 0.79289 0.79828 0.80343 0.83913 0.84559 0.87271 0.87400 0.92459 0.95040 0.96104 0.98103 0.98883 1.00040 1.01175 1.03510 1.03869 1.05295 1.07378 1.11743 1.14593 1.16637 1.20032 1.21143 1.30245 1.31835 1.38738 1.47581 1.60385 1.70511 1.74347 1.78074 22.24075 22.41477 22.49818 22.51508 22.58026 22.58419 22.63501 22.70345 22.73135 22.78364 31.50609 41.46201 41.52274 41.54089 41.54308 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C H H H H H H H H H -0.331413 -0.425501 -0.470617 -0.238584 -0.454868 0.316023 0.270073 -0.483891 0.272911 -0.537160 -0.478876 0.221367 0.172729 0.073143 -0.520748 0.281786 0.339918 0.257791 0.264567 0.383546 0.244251 0.228719 0.228739 0.386095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N C C C C C C C C C C -0.331413 -0.041955 -0.084523 -0.238584 -0.114950 0.316023 0.270073 -0.202105 0.272911 -0.279369 -0.214309 0.221367 0.172729 0.073143 0.180961 0.00000 1.07769537e+00 -1.71070741e-01 5.96570880e-03 2.56918808e+02 7.96762282e+00 1.31203280e+02 -1.03133656e-02 2.33589905e-02 5.62828245e+01 -4.7689 -0.0006 -0.0005 0.0004 3.7592 8.9974 61.7802 79.0608 98.5314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.7785 79.0605 98.5290 115.3221 156.3048 186.1215 198.7612 236.5827 291.6714 313.9772 337.1626 349.3579 394.9411 423.0402 469.3685 504.8854 510.8247 515.8737 533.4655 602.6339 609.0190 610.8663 646.1284 674.7719 712.9812 732.6136 738.7656 760.9280 820.7235 843.8390 852.9801 865.1948 927.1566 988.3051 1019.2953 1112.1177 1117.7181 1133.8234 1152.9340 1171.3038 1193.8927 1222.8709 1231.0407 1276.6664 1307.7263 1361.5399 1387.4468 1414.8231 1439.9788 1464.5863 1474.5805 1489.4264 1519.3470 1540.8781 1592.0326 1652.0686 1667.2749 2966.3434 3056.0109 3129.1977 3162.8409 3173.6461 3229.9630 3498.7785 3549.2532 3606.3132 4.6030 9.3525 4.5744 6.4532 4.3594 3.7142 2.6320 1.5658 5.6415 9.9877 4.6122 5.1153 8.5062 2.7919 6.3208 5.0480 1.0897 7.1309 1.4063 1.9229 4.0676 1.3830 4.9122 6.6640 4.6088 5.8059 3.3937 6.9926 1.4013 1.6146 2.8839 1.5885 8.3584 5.8851 2.9731 2.1745 1.2566 1.7388 1.3382 1.7825 2.1005 1.6833 1.9705 2.1727 1.7802 6.6765 6.7126 2.7487 1.2937 1.0491 1.0751 4.8566 5.3106 7.2870 5.8840 7.7919 8.6174 1.0325 1.1044 1.1003 1.0918 1.0932 1.0985 1.0644 1.0646 1.0810 0.0104 0.0344 0.0262 0.0506 0.0628 0.0758 0.0613 0.0516 0.2828 0.5801 0.3089 0.3678 0.7817 0.2944 0.8204 0.7582 0.1675 1.1181 0.2358 0.4115 0.8889 0.3041 1.2083 1.7877 1.3804 1.8360 1.0913 2.3855 0.5561 0.6774 1.2362 0.7006 4.2333 3.3868 1.8200 1.5846 0.9250 1.3170 1.0480 1.4409 1.7640 1.4831 1.7594 2.0864 1.7937 7.2922 7.6133 3.2418 1.5806 1.3259 1.3773 6.3477 7.2228 10.1939 8.7867 12.5300 14.1137 5.3528 6.0772 6.3476 6.4350 6.4875 6.7519 7.6768 7.9017 8.2833 5.0425 1.6855 1.8143 2.4100 0.5096 2.8291 0.3873 0.1700 4.6230 3.7470 0.2803 1.2712 0.0128 4.9313 7.0710 52.7420 151.1047 26.9763 108.2033 118.7274 0.0163 10.4232 4.7674 8.8379 43.3604 21.3774 0.0429 3.1215 1.4512 20.1494 20.9679 90.7313 150.7976 14.8163 255.0332 57.5738 0.1184 228.2912 61.4275 254.0311 4.4904 84.5870 33.4416 186.9530 99.3551 183.1535 38.9338 58.6501 9.1792 15.1642 42.6392 5.7739 38.3903 129.7991 44.6537 51.8964 682.7408 57.4436 43.0082 22.3640 8.1459 2.5628 0.1017 148.7171 64.0251 101.4767 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.29 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.30 0.00 0.00 -0.21 0.00 0.00 0.04 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.45 0.13 -0.14 0.32 -0.13 0.14 0.32 0.00 0.00 0.38 0.00 0.00 0.13 0.00 0.00 0.31 0.00 0.00 -0.21 0.00 0.00 0.52 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 0.35 0.00 0.00 -0.08 0.04 0.19 -0.26 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