Gaussian 09 GINC-KIMIK2023 CBGUSER 000296016 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:11,4,10,8,9,5,6,7,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;;s5s7;s6s7;s1;s7;s2;s4;s4;s4;s1;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19518.inp" -scrdir="/scratch/" chk=000296016.chk nprocshared=4 mem=7GB #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 000296016 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 2 10 16 3 4 12 5 6 13 14 15 8 17 9 18 8 9 11 19 20 21 22 23 24 25 26 1.5032 1.4888 1.0257 1.52 1.536 1.1244 1.401 1.4033 1.0986 1.0937 1.0963 1.3976 1.0883 1.3945 1.0921 1.4023 1.4053 1.495 1.0873 1.0876 1.1044 1.0996 1.102 1.0991 1.0972 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 10 1 1 1 3 3 4 2 2 5 2 2 2 13 13 14 3 3 8 3 3 9 8 8 9 5 5 7 6 6 7 1 1 1 21 21 22 7 7 7 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 11 11 11 10 16 16 3 4 12 4 12 12 5 6 6 13 14 15 14 15 15 8 17 17 9 18 18 9 11 11 7 19 19 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.113 109.5556 109.2564 109.6109 108.877 111.1886 109.7554 108.8959 108.4937 119.6518 120.9916 119.3468 111.0971 112.1161 110.8031 107.7358 107.0441 107.8302 120.392 120.249 119.3589 120.3662 119.2603 120.37 119.3282 120.8011 119.8707 120.2604 119.6265 120.1131 120.3061 119.8005 119.8934 109.3394 115.0333 108.5488 108.0387 107.0374 108.556 111.2032 112.776 111.1424 107.0933 107.2496 107.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 10 16 16 16 2 2 2 16 16 16 1 1 4 4 12 12 1 1 1 3 3 3 12 12 12 2 2 6 6 2 2 5 5 3 3 17 17 3 3 18 18 9 9 11 11 8 8 11 11 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 3 4 12 3 4 12 21 22 23 21 22 23 5 6 5 6 5 6 13 14 15 13 14 15 13 14 15 8 17 8 17 9 18 9 18 7 19 7 19 7 20 7 20 5 19 5 19 6 20 6 20 24 25 26 24 25 26 -73.1827 166.7483 47.2706 165.3439 45.2749 -74.2028 60.3475 -61.3954 176.7899 -178.0075 60.2495 -61.5652 140.2716 -40.8708 -100.1969 78.6606 18.4342 -162.7083 53.4013 -67.2115 172.2603 -66.5783 172.8089 52.2807 174.5426 53.9298 -66.5984 178.7978 -1.1157 -0.0786 -179.9921 -178.909 1.7734 -0.048 -179.3657 0.1006 -179.9217 -179.9851 -0.0074 0.1529 -179.8514 179.463 -0.5413 0.0039 -179.9737 179.9992 0.0216 -0.1303 179.874 179.8744 -0.1213 -121.0196 -0.7004 119.5711 58.9757 179.2949 -60.4336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4455 LenP2D= 15532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.17D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00342 0.00481 0.00679 0.00832 0.01411 0.01560 0.01627 0.02046 0.02078 0.02085 0.02095 0.02102 0.02108 0.02173 0.04911 0.05430 0.05486 0.05543 0.06112 0.06807 0.07176 0.07224 0.07264 0.11892 0.14879 0.15753 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16056 0.16145 0.16238 0.17436 0.18149 0.22023 0.22699 0.22968 0.24005 0.24805 0.24983 0.26868 0.28834 0.31160 0.31719 0.33209 0.33373 0.33422 0.33594 0.33773 0.33794 0.33916 0.33993 0.34160 0.34364 0.34530 0.34708 0.35038 0.35115 0.35262 0.41489 0.41602 0.43091 0.44842 0.45196 0.45829 0.49511 RFO step: Lambda=-3.86031044D-07. 1 2 3 0.00147435 0.00000138 0.00000000 0.00000688 0.00000681 0.00000681 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.79698 2.78664 1.94144 2.89766 2.92773 2.11970 2.67220 2.67910 2.08722 2.09319 2.08473 2.67301 2.07517 2.66400 2.07148 2.67788 2.68547 2.87276 2.07338 2.07470 2.08743 2.11233 2.08715 2.09080 2.08572 2.09103 2.01497 1.94396 1.96360 1.94232 1.89762 1.94372 1.92699 1.87210 1.88025 2.10769 2.10777 2.06673 1.91948 1.93640 1.93120 1.89559 1.89138 1.88870 2.10888 2.08580 2.08850 2.10633 2.06119 2.11546 2.05691 2.11709 2.10917 2.11211 2.08829 2.08277 2.11535 2.08776 2.08007 1.91234 1.98978 1.91366 1.87453 1.88024 1.88993 1.94415 1.94475 1.94293 1.88062 1.86796 1.87993 -1.21789 2.93916 0.87009 2.79797 0.67183 -1.39724 1.11326 -0.98784 -3.10977 -2.91216 1.26994 -0.85200 2.52461 -0.66565 -1.64959 1.44334 0.39458 -2.79568 1.02453 -1.07303 3.11352 -1.11092 3.07471 0.97807 3.13314 1.03558 -1.06105 3.08422 -0.06085 -0.00983 3.12829 -3.08788 0.07479 0.00617 -3.11435 0.00514 3.14028 -3.13297 0.00217 0.00227 -3.13798 3.12213 -0.01812 0.00331 -3.13184 3.13951 0.00435 -0.00699 3.13327 3.13998 -0.00295 -2.11146 -0.01073 2.08829 1.02458 3.12531 -1.05886 0.00009 -0.00004 0.00001 0.00019 -0.00010 -0.00005 0.00006 -0.00011 0.00004 -0.00001 0.00004 0.00000 0.00000 0.00009 -0.00002 -0.00002 -0.00004 -0.00008 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00004 0.00003 -0.00001 0.00003 -0.00004 0.00008 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00009 0.00009 0.00000 -0.00003 0.00006 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00005 0.00002 -0.00003 -0.00003 -0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00048 0.00033 0.00007 0.00028 -0.00006 -0.00007 0.00003 -0.00009 -0.00005 -0.00005 -0.00001 0.00016 -0.00007 0.00015 -0.00006 -0.00004 -0.00002 0.00011 -0.00007 -0.00008 0.00000 -0.00018 0.00004 -0.00003 -0.00005 -0.00004 -0.00031 -0.00030 -0.00058 0.00027 0.00008 -0.00048 0.00012 0.00017 -0.00017 -0.00005 0.00016 -0.00010 0.00005 0.00035 0.00000 -0.00013 -0.00022 -0.00007 0.00008 -0.00007 -0.00002 0.00005 -0.00002 -0.00003 -0.00005 0.00008 -0.00003 -0.00002 0.00007 -0.00005 0.00004 0.00002 -0.00007 0.00000 -0.00002 0.00004 0.00008 -0.00016 0.00005 0.00014 0.00031 0.00011 -0.00024 -0.00014 -0.00023 -0.00036 -0.00073 -0.00029 0.00090 0.00053 0.00097 -0.00100 -0.00109 -0.00117 -0.00212 -0.00221 -0.00229 -0.00126 -0.00127 -0.00091 -0.00092 -0.00094 -0.00095 -0.00089 -0.00098 -0.00113 -0.00134 -0.00144 -0.00159 -0.00152 -0.00161 -0.00176 0.00014 0.00026 0.00015 0.00026 -0.00016 -0.00030 -0.00017 -0.00031 0.00003 0.00001 -0.00008 -0.00010 0.00001 0.00005 0.00016 0.00020 -0.00019 -0.00017 -0.00008 -0.00006 0.00017 0.00013 0.00006 0.00002 -0.00006 -0.00004 -0.00005 0.00006 0.00007 0.00006 -0.00013 -0.00035 -0.00003 0.00027 -0.00035 -0.00010 0.00012 -0.00022 0.00020 -0.00002 0.00012 -0.00013 0.00004 0.00007 -0.00001 0.00002 -0.00007 -0.00039 0.00005 0.00004 -0.00001 0.00000 0.00004 0.00012 0.00016 0.00014 -0.00008 0.00016 -0.00005 0.00029 0.00007 0.00007 0.00004 -0.00034 -0.00015 -0.00041 0.00020 0.00018 -0.00020 0.00030 0.00010 0.00000 -0.00030 0.00010 -0.00006 0.00013 -0.00007 -0.00008 0.00020 -0.00012 0.00021 0.00002 -0.00023 -0.00014 0.00005 0.00009 -0.00010 -0.00002 0.00013 -0.00058 0.00023 0.00004 0.00024 -0.00017 0.00023 -0.00003 0.00004 0.00007 -0.00007 0.00003 -0.00005 -0.00107 -0.00135 -0.00126 -0.00108 -0.00136 -0.00127 -0.00060 -0.00064 -0.00113 -0.00049 -0.00053 -0.00102 0.00252 0.00191 0.00283 0.00222 0.00248 0.00187 -0.00005 -0.00011 -0.00050 -0.00049 -0.00055 -0.00093 -0.00002 -0.00008 -0.00046 -0.00007 -0.00042 0.00053 0.00018 0.00023 0.00035 -0.00038 -0.00026 -0.00040 -0.00023 -0.00005 0.00012 0.00010 0.00014 -0.00002 0.00002 0.00010 -0.00007 0.00014 -0.00003 0.00004 0.00000 0.00001 -0.00003 0.00027 0.00019 0.00020 0.00030 0.00023 0.00024 0.00035 -0.00001 0.00004 0.00055 -0.00041 -0.00017 0.00014 -0.00031 0.00015 -0.00006 0.00011 0.00003 -0.00003 0.00022 -0.00007 -0.00002 -0.00009 -0.00029 -0.00003 -0.00004 -0.00001 -0.00018 0.00009 0.00009 0.00011 0.00010 -0.00035 -0.00009 -0.00059 0.00056 0.00015 -0.00042 0.00015 -0.00017 -0.00031 -0.00046 0.00036 0.00008 -0.00016 0.00065 0.00011 -0.00013 -0.00053 0.00003 0.00002 0.00006 -0.00009 -0.00004 0.00018 -0.00014 0.00016 0.00010 -0.00026 -0.00015 0.00012 0.00004 -0.00006 0.00000 0.00006 -0.00058 0.00021 0.00009 0.00032 -0.00033 0.00028 0.00012 0.00036 0.00018 -0.00031 -0.00011 -0.00029 -0.00144 -0.00209 -0.00155 -0.00018 -0.00083 -0.00029 -0.00160 -0.00172 -0.00229 -0.00262 -0.00275 -0.00332 0.00125 0.00063 0.00192 0.00130 0.00154 0.00092 -0.00094 -0.00109 -0.00163 -0.00183 -0.00199 -0.00252 -0.00154 -0.00169 -0.00223 0.00007 -0.00016 0.00067 0.00044 0.00008 0.00005 -0.00055 -0.00057 -0.00036 -0.00021 -0.00013 0.00002 0.00010 0.00019 0.00014 0.00023 -0.00009 -0.00024 0.00006 -0.00010 0.00021 0.00013 0.00007 -0.00002 0.00021 0.00015 0.00015 0.00036 0.00030 0.00030 2.79733 2.78663 1.94147 2.89821 2.92732 2.11953 2.67235 2.67880 2.08737 2.09313 2.08483 2.67304 2.07514 2.66422 2.07140 2.67785 2.68539 2.87247 2.07335 2.07466 2.08742 2.11216 2.08724 2.09089 2.08583 2.09113 2.01461 1.94387 1.96301 1.94288 1.89777 1.94330 1.92715 1.87193 1.87994 2.10723 2.10813 2.06681 1.91932 1.93705 1.93130 1.89546 1.89085 1.88873 2.10891 2.08586 2.08841 2.10630 2.06137 2.11532 2.05707 2.11719 2.10892 2.11196 2.08841 2.08280 2.11529 2.08777 2.08013 1.91176 1.98999 1.91375 1.87484 1.87990 1.89022 1.94427 1.94511 1.94311 1.88031 1.86785 1.87964 -1.21932 2.93707 0.86853 2.79779 0.67100 -1.39753 1.11166 -0.98956 -3.11207 -2.91478 1.26719 -0.85532 2.52586 -0.66502 -1.64767 1.44464 0.39611 -2.79476 1.02359 -1.07413 3.11189 -1.11275 3.07272 0.97555 3.13161 1.03389 -1.06328 3.08430 -0.06101 -0.00915 3.12873 -3.08780 0.07483 0.00562 -3.11493 0.00478 3.14007 -3.13310 0.00219 0.00237 -3.13779 3.12227 -0.01789 0.00323 -3.13208 3.13957 0.00426 -0.00677 3.13339 3.14005 -0.00297 -2.11125 -0.01058 2.08845 1.02494 3.12560 -1.05855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000036 0.008147 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.237445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 2 10 16 3 4 12 5 6 13 14 15 8 17 9 18 8 9 11 19 20 21 22 23 24 25 26 1.4801 1.4746 1.0274 1.5334 1.5493 1.1217 1.4141 1.4177 1.1045 1.1077 1.1032 1.4145 1.0981 1.4097 1.0962 1.4171 1.4211 1.5202 1.0972 1.0979 1.1046 1.1178 1.1045 1.1064 1.1037 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 10 1 1 1 3 3 4 2 2 5 2 2 2 13 13 14 3 3 8 3 3 9 8 8 9 5 5 7 6 6 7 1 1 1 21 21 22 7 7 7 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 11 11 11 10 16 16 3 4 12 4 12 12 5 6 6 13 14 15 14 15 15 8 17 17 9 18 18 9 11 11 7 19 19 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.4491 111.3807 112.5062 111.2866 108.7256 111.3668 110.4086 107.2634 107.7305 120.7615 120.7664 118.4151 109.9779 110.9473 110.6494 108.6093 108.3678 108.2144 120.8302 119.5074 119.6621 120.684 118.0977 121.2071 117.8524 121.3001 120.8468 121.0151 119.6501 119.3338 121.2005 119.6201 119.1793 109.5693 114.0061 109.6448 107.4025 107.7296 108.2853 111.3915 111.4258 111.3217 107.7515 107.0262 107.7121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 10 16 16 16 2 2 2 16 16 16 1 1 4 4 12 12 1 1 1 3 3 3 12 12 12 2 2 6 6 2 2 5 5 3 3 17 17 3 3 18 18 9 9 11 11 8 8 11 11 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 3 4 12 3 4 12 21 22 23 21 22 23 5 6 5 6 5 6 13 14 15 13 14 15 13 14 15 8 17 8 17 9 18 9 18 7 19 7 19 7 20 7 20 5 19 5 19 6 20 6 20 24 25 26 24 25 -69.7798 168.4014 49.8522 160.3119 38.4931 -80.0561 63.7849 -56.5988 -178.1768 -166.8542 72.762 -48.816 144.6493 -38.1389 -94.5147 82.697 22.6076 -160.1807 58.701 -61.4803 178.3914 -63.6511 176.1676 56.0394 179.5159 59.3346 -60.7937 176.713 -3.4863 -0.5631 179.2377 -176.9225 4.2849 0.3534 -178.4392 0.2946 179.9247 -179.5058 0.1243 0.1301 -179.7929 178.8848 -1.0381 0.1899 -179.4414 179.8807 0.2494 -0.4003 179.523 179.9074 -0.1693 -120.9776 -0.6146 119.6505 58.704 179.067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,4,10,8,9,5,6,7,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;;s5s7;s6s7;s1;s7;s2;s4;s4;s4;s1;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.503154 0.000000 2.470554 1.520019 0.000000 2.472391 1.535987 2.499602 0.000000 3.677626 2.525970 1.401040 3.414817 0.000000 2.902162 2.544876 1.403306 3.237343 2.420604 0.000000 5.056324 4.332818 2.813019 5.050698 2.427900 2.428417 0.000000 4.816860 3.816089 2.428440 4.607724 1.397569 2.795900 1.402262 0.000000 4.250351 3.825935 2.427398 4.475831 2.794941 1.394459 1.405320 2.423167 0.000000 1.488781 2.482088 3.071480 3.804399 3.972349 3.515099 5.287542 4.999253 4.640020 0.000000 6.505806 5.827809 4.308012 6.494393 3.802027 3.794005 1.495028 2.519608 2.510539 6.650586 0.000000 2.178419 1.124397 2.163726 2.172367 2.607486 3.437682 4.812188 3.997356 4.580194 2.672074 6.280388 0.000000 2.679708 2.186577 2.812562 1.098647 3.930803 3.053187 5.079685 4.933896 4.265510 4.134347 6.458845 3.098260 0.000000 2.803198 2.195526 3.465305 1.093694 4.317681 4.252730 6.112249 5.589050 5.536944 4.092449 7.567470 2.490322 1.770668 0.000000 3.431944 2.181126 2.693000 1.096324 3.214971 3.529986 4.880385 4.308551 4.547655 4.642362 6.250513 2.554777 1.764946 1.769853 0.000000 1.025659 2.084117 3.348984 2.561452 4.518438 3.817281 6.022813 5.733550 5.195071 2.067760 7.483511 2.560652 2.769871 2.481358 3.620517 0.000000 4.006702 2.728080 2.164149 3.562343 1.088304 3.410867 3.409150 2.151513 3.883211 4.222569 4.669594 2.356038 4.321848 4.274434 3.253033 4.708810 0.000000 2.614616 2.742459 2.158735 3.241531 3.407378 1.092110 3.420416 3.887953 2.162667 3.402593 4.671838 3.791445 2.774837 4.142428 3.784002 3.405884 4.310371 0.000000 5.756291 4.678684 3.410016 5.439529 2.153537 3.883157 2.162953 1.087277 3.411660 5.838947 2.734972 4.665619 5.862768 6.364990 5.011363 6.645588 2.468630 4.975192 0.000000 4.901547 4.696253 3.410978 5.243706 3.882514 2.152853 2.163613 3.409988 1.087579 5.287404 2.715063 5.540731 4.844256 6.287505 5.377808 5.808010 4.970788 2.487134 4.313046 0.000000 2.127227 2.728990 2.729432 4.187285 3.458292 3.027640 4.464593 4.262796 3.917307 1.104375 5.744383 2.964275 4.476599 4.705205 4.870398 2.974636 3.861457 3.133240 5.086591 4.567105 0.000000 2.193426 2.820184 3.584183 4.140756 4.212005 4.326376 5.860009 5.331735 5.418900 1.099629 7.225901 2.549469 4.699752 4.254681 4.893785 2.495522 4.183846 4.365823 6.031295 6.170526 1.783517 0.000000 2.115327 3.423565 4.001319 4.579522 4.990758 4.169202 6.044237 5.925951 5.248102 1.101975 7.338033 3.712066 4.735257 4.775424 5.514830 2.409891 5.309014 3.821347 6.797257 5.722701 1.774019 1.787394 0.000000 6.774009 6.311685 4.813585 7.118542 4.448851 4.142770 2.152171 3.253943 2.822904 6.745506 1.099133 6.790818 7.035709 8.179796 7.011596 7.780244 5.345024 4.900234 3.507486 2.757917 5.759469 7.368590 7.309578 0.000000 7.150192 6.336886 4.844642 7.025964 4.039336 4.597190 2.169989 2.644885 3.440416 7.221825 1.097154 6.624911 7.124627 8.070593 6.669315 8.122722 4.713610 5.562647 2.399131 3.786932 6.302681 7.665280 7.985847 1.766564 0.000000 7.001488 6.302441 4.812000 6.745889 4.442092 4.147353 2.151479 3.245052 2.831714 7.328914 1.099216 6.862156 6.575758 7.836813 6.438343 7.935225 5.335464 4.911470 3.493566 2.775966 6.493827 7.975849 7.989214 1.770002 1.766592 0.000000 2.1917900 0.6187525 0.5862117 -9.88946 -9.88889 -9.88744 -9.88487 -9.88058 -9.87804 -0.81714 -0.77267 -0.70642 -0.66768 -0.66657 -0.61171 -0.58713 -0.54573 -0.53870 -0.50171 -0.43818 -0.42884 -0.40889 -0.39644 -0.38358 -0.37826 -0.36850 -0.36332 -0.35912 -0.33356 -0.33014 -0.32601 -0.31019 -0.30615 -0.29343 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2.178572 3.427328 1.097884 5.279504 2.757700 5.561293 4.893511 6.362036 5.543369 5.828167 5.006108 2.520436 4.338134 0.000000 2.117994 2.791778 2.805245 4.236635 3.678824 2.966106 4.617353 4.491331 3.922376 1.104623 5.925151 3.090617 4.479800 4.718846 4.958294 2.985990 4.134861 2.913721 5.370031 4.508442 0.000000 2.182931 2.812041 3.548406 4.159268 4.257046 4.246785 5.891162 5.388169 5.373572 1.117799 7.286823 2.569988 4.727986 4.263093 4.888413 2.600722 4.268414 4.219239 6.124808 6.105626 1.791158 0.000000 2.118836 3.436161 4.076557 4.570608 5.155960 4.212904 6.245274 6.134184 5.359837 1.104474 7.583676 3.740922 4.746649 4.681840 5.522500 2.386759 5.482629 3.752923 7.041914 5.809607 1.784128 1.801120 0.000000 6.923513 6.417008 4.901252 7.223823 4.514806 4.214281 2.182221 3.299509 2.877373 6.906608 1.106406 6.872865 7.088534 8.294418 7.152773 7.912082 5.416806 4.980177 3.542671 2.805836 5.932496 7.428917 7.586852 0.000000 7.259645 6.411159 4.904576 7.072718 4.077885 4.646282 2.180603 2.665923 3.476240 7.387517 1.103715 6.685795 7.101652 8.143520 6.739785 8.217627 4.757857 5.621486 2.408273 3.828169 6.525237 7.735610 8.244866 1.785205 0.000000 7.109683 6.395439 4.899842 6.832884 4.509427 4.221233 2.181435 3.291259 2.889246 7.450537 1.106523 6.945248 6.585481 7.940078 6.586965 8.011542 5.411319 4.998116 3.531775 2.830196 6.633372 8.025232 8.196634 1.779179 1.784852 0.000000 2.1926507 0.6042913 0.5639810 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4442 LenP2D= 15465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.88D-04 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.944933899115 -444.030731828572 -0.085797929457 -444.180745709037 -0.150013880465 -444.181986832564 -0.001241123527 -444.186301489301 -0.004314656737 -444.186531424469 -0.000229935167 -444.186539502420 -0.000008077952 -444.186588070053 -0.000048567633 -444.186587859630 0.000000210423 -444.186588298386 -0.000000438756 -444.186588324849 -0.000000026463 -444.186588326824 -0.000000001975 -444.186588326946 -0.000000000122 -444.186588326976 -0.000000000030 -444.186588326980 -0.000000000004 -444.186588327 15 4.421661185690e+02 -2.226490008524e+03 7.426140621054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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. 2.32104070e-01 -1.33408653e-01 2.75882193e-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 25 26 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004130551 -0.006573987 0.011767938 0.006142733 -0.001030776 -0.008711335 0.010413784 -0.004275226 0.005742650 -0.000909311 0.003769338 0.000373838 0.001936122 -0.000559745 0.004138966 0.005969955 0.004004845 -0.008148579 -0.007766160 -0.000804073 0.000843748 -0.002319776 -0.000179122 0.002950907 0.000343434 0.000829869 -0.001717965 -0.004995406 0.006014758 -0.012551403 -0.011058067 -0.000624375 -0.001530572 -0.001682996 0.001617909 -0.002443695 -0.001419468 0.000022800 -0.004697234 0.008827666 -0.000424939 0.002299810 -0.002526089 0.001214366 0.004432638 0.004614399 0.004000599 -0.001274033 0.003901975 -0.001666136 0.004902745 0.003019847 -0.000785850 -0.000706752 -0.004809987 -0.001648235 0.003982619 -0.003347767 0.001280273 -0.005460522 0.000171831 0.000762560 0.000432490 0.003543901 -0.003385591 0.008510608 0.001458125 -0.001731267 -0.001286939 -0.001953910 -0.002452226 -0.004061433 -0.000964595 -0.001308704 0.004363875 -0.002459689 0.003932936 -0.002152369 0.012551403 0.004459213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -444.190557667299 -444.190667475378 -0.000109808079 -444.190665796581 0.000001678797 -444.190668556829 -0.000002760248 -444.190735054328 -0.000066497499 -444.190735057366 -0.000000003038 -444.190735199097 -0.000000141730 -444.190735257842 -0.000000058746 -444.190735260681 -0.000000002839 -444.190735260814 -0.000000000133 -444.190735260848 -0.000000000034 -444.190735260842 0.000000000006 -444.190735261 12 4.417688637579e+02 -2.215315808393e+03 7.372581767066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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. (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 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 -13.975123 -9.927543 -9.905454 -9.903082 -9.897822 -9.893858 -9.893545 -9.891878 -9.888177 -9.885984 -9.882618 -0.818311 -0.765588 -0.702004 -0.665188 -0.661208 -0.610483 -0.587223 -0.544772 -0.536587 -0.498849 -0.434926 -0.429553 -0.410055 -0.396022 -0.383715 -0.376465 -0.365223 -0.359430 -0.355891 -0.334370 -0.331714 -0.327486 -0.311580 -0.308846 -0.291536 -0.281931 -0.281619 -0.214209 -0.200934 -0.163870 -0.027898 -0.023537 0.072560 0.097878 0.099720 0.103303 0.106296 0.125256 0.129460 0.138673 0.142626 0.158806 0.159435 0.163677 0.165999 0.178813 0.181594 0.185412 0.187594 0.191683 0.201118 0.204685 0.217886 0.236850 0.247850 0.251178 0.259202 0.265925 0.267878 0.282906 0.301194 0.315939 0.338779 0.343051 0.349181 0.356300 0.369782 0.374167 0.393950 0.401231 0.407814 0.413473 0.423035 0.431417 0.433528 0.454246 0.463098 0.484714 0.487541 0.495821 0.536594 0.558730 0.574758 0.599874 0.611733 0.646021 0.665050 0.681232 0.724193 0.756118 0.776191 0.797688 0.858762 0.896403 0.900139 0.921891 0.958384 0.967493 0.971474 1.013420 1.035525 1.048855 1.060091 1.078796 1.080664 1.094797 1.109410 1.118323 1.129675 1.143036 1.193427 1.196030 1.249449 1.286060 1.335600 1.393651 1.475986 1.493561 22.332213 22.532835 22.557939 22.591228 22.608128 22.639105 22.667989 22.682280 22.731023 22.802047 31.510645 22.049485 15.959538 15.956676 15.958540 15.954879 15.954713 15.955127 15.954885 15.954344 15.956193 15.956341 1.719708 1.504883 1.526901 1.435763 1.598760 1.470944 1.474340 1.464083 1.421016 1.365423 1.086297 1.202154 1.245953 1.297271 1.230822 1.155156 0.924412 1.141953 1.036335 1.126284 1.156864 1.314121 1.243984 1.180890 1.128626 1.372892 1.447381 1.127621 1.236213 1.636660 1.355954 1.442699 1.176954 1.396445 1.155741 1.096533 1.132150 1.135468 1.218644 1.223662 1.033323 1.193644 1.121746 0.966007 1.152637 1.179585 1.186525 1.142361 1.083288 1.139229 0.978245 1.113040 1.287006 1.552391 1.288587 1.279636 1.405600 1.071052 1.481512 1.176870 1.354749 1.536035 2.003471 1.457806 1.615410 1.494505 1.851734 1.883541 2.166176 1.915462 2.038779 2.299440 1.924383 2.169062 1.955945 1.856605 1.796283 1.813659 2.013528 1.892421 1.906368 1.782473 2.165997 2.154769 2.421162 3.459659 2.455233 1.880912 2.349585 2.247646 2.379510 2.305536 2.566678 3.046931 3.110940 2.866229 3.012913 2.953221 3.059376 2.887225 2.839331 2.876523 2.608545 2.938680 2.627614 2.596073 2.666389 2.752616 2.600472 2.694142 2.634570 2.546557 2.607470 2.600246 2.975301 2.814515 3.416386 3.025373 57.409456 57.409671 57.398841 57.407915 57.404495 57.392441 57.389606 57.386957 57.398434 57.383472 80.072917 4.417688637579D+02 PT702.700S 2018-04-18T00:17:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.338645 -0.209190 0.504160 -0.744622 -0.465260 -0.374642 0.460373 -0.436741 -0.373296 -0.651947 -0.823015 0.190459 0.238353 0.211092 0.235071 0.254297 0.236431 0.271139 0.233162 0.232857 0.246129 0.197905 0.223622 0.228856 0.224001 0.229455 0.00000 -9.89386 -9.89355 -9.89188 -9.88818 -9.88598 -9.88262 -0.81831 -0.76559 -0.70200 -0.66519 -0.66121 -0.61048 -0.58722 -0.54477 -0.53659 -0.49885 -0.43493 -0.42955 -0.41005 -0.39602 -0.38371 -0.37646 -0.36522 -0.35943 -0.35589 -0.33437 -0.33171 -0.32749 -0.31158 -0.30885 -0.29154 -0.28193 -0.28162 -0.21421 -0.20093 -0.16387 -0.02790 -0.02354 0.07256 0.09788 0.09972 0.10330 0.10630 0.12526 0.12946 0.13867 0.14263 0.15881 0.15944 0.16368 0.16600 0.17881 0.18159 0.18541 0.18759 0.19168 0.20112 0.20468 0.21789 0.23685 0.24785 0.25118 0.25920 0.26592 0.26788 0.28291 0.30119 0.31594 0.33878 0.34305 0.34918 0.35630 0.36978 0.37417 0.39395 0.40123 0.40781 0.41347 0.42303 0.43142 0.43353 0.45425 0.46310 0.48471 0.48754 0.49582 0.53659 0.55873 0.57476 0.59987 0.61173 0.64602 0.66505 0.68123 0.72419 0.75612 0.77619 0.79769 0.85876 0.89640 0.90014 0.92189 0.95838 0.96749 0.97147 1.01342 1.03553 1.04885 1.06009 1.07880 1.08066 1.09480 1.10941 1.11832 1.12968 1.14304 1.19343 1.19603 1.24945 1.28606 1.33560 1.39365 1.47599 1.49356 22.33221 22.53283 22.55794 22.59123 22.60813 22.63910 22.66799 22.68228 22.73102 22.80205 31.51065 1 2 3 4 5 6 7 8 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123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15934 0.83106 0.82988 0.76757 0.99029 0.95042 1.10563 0.21123 0.13947 0.36205 1.17438 0.81407 0.72898 0.61737 0.85862 0.87941 0.84739 0.10944 0.07643 0.09139 1.17442 0.81396 0.75641 0.39962 0.89845 0.76927 0.91193 -0.17209 0.18702 -0.23434 1.17426 0.81427 0.72658 0.69469 0.91119 0.86162 0.93109 0.21281 0.13913 0.26119 1.17439 0.81403 0.74999 0.55581 0.91996 0.77222 0.92157 0.10710 0.25272 0.18636 1.17438 0.81400 0.75094 0.55345 0.92955 0.75595 0.92851 0.06785 0.24163 0.16567 1.17443 0.81406 0.75760 0.39397 0.89658 0.76364 0.90850 -0.13190 0.18780 -0.20057 1.17440 0.81405 0.75144 0.54576 0.92098 0.77376 0.91397 0.14271 0.25373 0.12479 1.17439 0.81404 0.74934 0.55974 0.92089 0.77167 0.91951 0.04783 0.24866 0.15496 1.17428 0.81443 0.73272 0.69194 0.95338 0.79402 0.93048 0.24054 0.09042 0.21652 1.17420 0.81432 0.72350 0.72954 0.87356 0.92334 0.93184 0.15278 0.23156 0.25455 0.51454 0.29630 0.50865 0.25541 0.51117 0.28479 0.51018 0.25868 0.50662 0.23259 0.51635 0.25530 0.51141 0.21897 0.51712 0.25795 0.51646 0.25920 0.51206 0.24228 0.51064 0.29815 0.51321 0.27006 0.50825 0.26361 0.51154 0.26664 0.50807 0.26316 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.346937 -0.197482 0.495357 -0.726839 -0.454139 -0.381919 0.435903 -0.415597 -0.361038 -0.638741 -0.809173 0.189152 0.235935 0.204035 0.231135 0.260795 0.228342 0.269617 0.224933 0.224344 0.245652 0.191210 0.216727 0.228140 0.221815 0.228771 0.00000 2.61358761e-01 -9.87587109e-02 1.97567876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6643 -0.2510 0.5022 0.8698 -57.0403 -69.6543 -65.0193 -0.3909 1.3308 -0.4176 6.8643 -5.7497 -1.1146 -0.3909 1.3308 -0.4176 3.1634 3.7241 0.6499 3.1755 -0.8706 -3.0045 -8.3626 -0.2488 -3.8816 4.3699 -2001.4014 -414.1229 -414.3670 25.3281 -10.7569 20.0514 -38.3642 7.9873 -49.1697 -428.9411 -419.2183 -139.0816 -11.2907 0.8325 6.4713 0 -444.1907353 5.024E-9 6.26E-5 5.1034512,-4.2747554,-0.8286958,-0.2906458,0.9894359,-0.3104786 C01 [X(C10H15N1)] 0.2613588 -0.0987587 0.1975679 @ 0.000014629 -0.000016886 -0.000092705 0.000043645 0.000120059 0.000037269 -0.000191609 -0.000021680 -0.000198984 0.000084422 -0.000222719 0.000080800 0.000001806 0.000040047 0.000044852 0.000127468 -0.000006949 0.000118294 -0.000017571 -0.000009007 0.000006921 -0.000013423 -0.000022040 0.000017284 -0.000134492 0.000003099 -0.000004100 0.000098485 -0.000036955 0.000125185 0.000178334 0.000017359 -0.000001274 0.000010810 0.000019264 -0.000054757 -0.000024891 0.000021779 -0.000026758 -0.000007834 0.000034211 -0.000000371 -0.000028514 0.000042486 0.000006496 0.000024341 -0.000040000 0.000015430 -0.000005156 -0.000004155 -0.000000228 -0.000026796 0.000010410 0.000014649 -0.000005564 -0.000003725 -0.000001240 0.000001316 0.000003157 0.000005362 -0.000003691 0.000055258 -0.000023793 0.000000261 0.000020434 -0.000037883 -0.000023272 -0.000001522 -0.000048300 -0.000024429 -0.000020038 -0.000006428 -0.000046781 -0.000006372 0.000022535 -0.000031493 0.000024484 0.000001747 134.1137 AuxInfo=1/0/N:11,4,10,8,9,5,6,7,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;;s5s7;s6s7;s1;s7;s2;s4;s4;s4;s1;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000296016 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,4,10,8,9,5,6,7,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;;s5s7;s6s7;s1;s7;s2;s4;s4;s4;s1;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19997.inp" -scrdir="/scratch/" chk=000296016-Freq.chk nprocshared=4 mem=7GB #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 000296016 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000246 0.000071 0.044439 0.009693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.346642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.0980590015 140 324 140 41 41 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,4,10,8,9,5,6,7,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;;s5s7;s6s7;s1;s7;s2;s4;s4;s4;s1;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480098 0.000000 2.487925 1.533375 0.000000 2.462379 1.549286 2.531473 0.000000 3.730718 2.562977 1.414069 3.418365 0.000000 2.925815 2.566173 1.417721 3.313046 2.432586 0.000000 5.149772 4.401640 2.869374 5.112603 2.464657 2.466262 0.000000 4.892585 3.866844 2.459792 4.625405 1.414497 2.813835 1.417073 0.000000 4.304983 3.864071 2.457043 4.544954 2.810189 1.409730 1.421090 2.430896 0.000000 1.474624 2.498192 3.103294 3.817276 4.100734 3.484419 5.404986 5.145473 4.662857 0.000000 6.629367 5.921667 4.389561 6.577284 3.863217 3.859392 1.520198 2.560749 2.558496 6.800762 0.000000 2.158392 1.121697 2.151814 2.171858 2.631783 3.435450 4.864442 4.037630 4.596809 2.726394 6.358798 0.000000 2.701728 2.188499 2.806586 1.104512 3.882204 3.098736 5.077159 4.886352 4.288146 4.144003 6.474186 3.095493 0.000000 2.740243 2.203240 3.500356 1.107671 4.354655 4.311312 6.189874 5.638529 5.601648 4.060896 7.667589 2.512788 1.796582 0.000000 3.427606 2.196083 2.754884 1.103189 3.211625 3.669347 4.982006 4.334458 4.681380 4.665410 6.374106 2.515726 1.790223 1.791053 0.000000 1.027364 2.086833 3.368206 2.530374 4.580476 3.821374 6.099199 5.807046 5.224117 2.095187 7.586321 2.604579 2.758410 2.389920 3.590604 0.000000 4.056501 2.763861 2.176040 3.543235 1.098134 3.430153 3.453862 2.178098 3.908266 4.381695 4.737693 2.388058 4.261686 4.301618 3.186756 4.782988 0.000000 2.594724 2.742189 2.162269 3.341102 3.417916 1.096179 3.464176 3.909747 2.188676 3.264611 4.745763 3.767840 2.886705 4.201762 3.957427 3.362050 4.324824 0.000000 5.845080 4.738722 3.448513 5.450523 2.177185 3.910974 2.176070 1.097184 3.428364 6.023302 2.765640 4.719859 5.806378 6.416760 5.012200 6.737756 2.500726 5.006796 0.000000 4.955600 4.737891 3.447427 5.331253 3.908037 2.173154 2.178571 3.427328 1.097884 5.279504 2.757700 5.561292 4.893510 6.362035 5.543368 5.828167 5.006108 2.520436 4.338134 0.000000 2.117994 2.791778 2.805245 4.236635 3.678824 2.966107 4.617353 4.491331 3.922377 1.104623 5.925151 3.090617 4.479800 4.718847 4.958294 2.985990 4.134861 2.913721 5.370031 4.508442 0.000000 2.182930 2.812040 3.548406 4.159268 4.257046 4.246784 5.891162 5.388169 5.373572 1.117799 7.286823 2.569988 4.727986 4.263093 4.888413 2.600721 4.268415 4.219239 6.124808 6.105625 1.791158 0.000000 2.118836 3.436161 4.076557 4.570608 5.155960 4.212904 6.245273 6.134183 5.359837 1.104474 7.583675 3.740922 4.746649 4.681841 5.522500 2.386759 5.482630 3.752922 7.041914 5.809607 1.784127 1.801120 0.000000 6.923514 6.417008 4.901252 7.223823 4.514807 4.214281 2.182221 3.299510 2.877374 6.906608 1.106406 6.872865 7.088534 8.294418 7.152773 7.912083 5.416807 4.980177 3.542671 2.805836 5.932497 7.428917 7.586852 0.000000 7.259645 6.411158 4.904576 7.072717 4.077885 4.646281 2.180603 2.665923 3.476240 7.387517 1.103715 6.685795 7.101651 8.143519 6.739784 8.217627 4.757857 5.621486 2.408273 3.828168 6.525238 7.735610 8.244866 1.785204 0.000000 7.109683 6.395439 4.899843 6.832883 4.509427 4.221232 2.181435 3.291259 2.889246 7.450536 1.106523 6.945247 6.585481 7.940077 6.586964 8.011542 5.411319 4.998116 3.531774 2.830196 6.633373 8.025231 8.196633 1.779179 1.784851 0.000000 C10H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,4,10,8,9,5,6,7,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;;s5s7;s6s7;s1;s7;s2;s4;s4;s4;s1;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1926510 0.6042913 0.5639810 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= 4656 NPrTT= 23281 LenC2= 4442 LenP2D= 15465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.88D-04 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.960755671304 -444.040857010829 -0.080101339525 -444.184695746472 -0.143838735643 -444.186053744036 -0.001357997564 -444.190384640809 -0.004330896773 -444.190705291673 -0.000320650864 -444.190713343089 -0.000008051416 -444.190714207174 -0.000000864085 -444.190763836723 -0.000049629549 -444.190763913309 -0.000000076586 -444.190763929557 -0.000000016248 -444.190763986840 -0.000000057282 -444.190763990138 -0.000000003298 -444.190763990178 -0.000000000040 -444.190763990202 -0.000000000025 -444.190763990196 0.000000000006 -444.190763990 16 4.417686663775e+02 -2.215315414270e+03 7.372579249009e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122549. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 2.24D+02 8.32D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 5.67D+01 1.31D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 1.94D-01 6.15D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 2.64D-05 6.34D-04. 36 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 2.31D-09 4.61D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 9.91D-14 3.01D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 1.59D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.629 4.592 95.011 -2.048 14.552 93.846 242.568 9.482 161.256 -6.252 51.667 175.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT923.100S 2018-04-18T00:21:51.000+02:00 -13.97513 -9.92755 -9.90547 -9.90308 -9.89783 -9.89386 -9.89355 -9.89189 -9.88819 -9.88599 -9.88262 -0.81831 -0.76559 -0.70201 -0.66519 -0.66121 -0.61049 -0.58722 -0.54477 -0.53659 -0.49885 -0.43493 -0.42956 -0.41005 -0.39603 -0.38372 -0.37647 -0.36523 -0.35943 -0.35589 -0.33437 -0.33172 -0.32749 -0.31158 -0.30885 -0.29154 -0.28193 -0.28162 -0.21422 -0.20094 -0.16387 -0.02790 -0.02355 0.07256 0.09787 0.09971 0.10330 0.10629 0.12525 0.12946 0.13867 0.14262 0.15880 0.15943 0.16367 0.16598 0.17881 0.18159 0.18540 0.18758 0.19168 0.20111 0.20468 0.21789 0.23684 0.24783 0.25116 0.25919 0.26591 0.26788 0.28290 0.30118 0.31593 0.33878 0.34300 0.34918 0.35629 0.36975 0.37416 0.39394 0.40122 0.40778 0.41345 0.42301 0.43140 0.43349 0.45422 0.46307 0.48468 0.48754 0.49585 0.53661 0.55869 0.57475 0.59987 0.61171 0.64601 0.66504 0.68122 0.72419 0.75611 0.77618 0.79767 0.85875 0.89639 0.90013 0.92187 0.95838 0.96750 0.97147 1.01341 1.03553 1.04886 1.06008 1.07880 1.08065 1.09479 1.10941 1.11832 1.12967 1.14302 1.19340 1.19604 1.24944 1.28606 1.33562 1.39363 1.47598 1.49355 22.33220 22.53283 22.55794 22.59122 22.60812 22.63910 22.66799 22.68227 22.73101 22.80204 31.51064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.346995 -0.197216 0.495148 -0.726897 -0.454094 -0.381907 0.435837 -0.415556 -0.361024 -0.638767 -0.809220 0.189102 0.235945 0.204038 0.231141 0.260796 0.228352 0.269642 0.224920 0.224349 0.245677 0.191219 0.216728 0.228162 0.221830 0.228791 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.086199 -0.008114 0.495148 -0.055773 -0.225743 -0.112264 0.435837 -0.190636 -0.136675 0.014857 -0.130437 0.00000 2.61632521e-01 1.02209667e-01 1.95362200e-01 1.49629163e+02 4.59234613e+00 9.50110706e+01 -2.04819466e+00 1.45515459e+01 9.38461110e+01 -34.9274 -6.4556 -0.0005 -0.0005 0.0004 8.7718 14.0777 45.7129 77.0637 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.6937 45.6292 77.0612 127.8260 170.2335 197.0572 219.0253 229.9165 252.5041 337.4331 350.9524 408.6821 414.1769 453.3960 538.4870 553.7053 631.1011 645.5742 713.0838 733.1569 801.4932 829.9700 859.8716 890.7240 955.3374 978.7391 988.0515 992.9881 1013.5137 1047.2123 1050.1558 1072.0495 1108.8178 1114.8616 1154.0537 1166.3682 1184.3119 1218.9487 1234.1695 1289.1335 1306.1277 1329.4573 1379.4317 1383.0188 1395.6584 1406.3363 1434.9480 1446.9464 1464.2687 1469.7989 1471.8837 1475.0258 1476.3925 1496.8759 1507.3957 1587.0770 1624.7887 2830.8726 2876.9033 2974.2992 2974.7550 3023.8015 3052.0829 3070.2042 3080.4488 3082.0623 3098.1130 3103.4841 3111.0630 3130.1411 3143.4608 3462.6268 1.0333 3.3773 3.1050 2.6717 1.6344 2.5293 1.2783 1.9489 1.6377 2.6905 3.4086 2.8762 3.4314 2.7801 2.4805 2.7064 3.2437 2.4253 2.9150 2.9853 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