Gaussian 09 GINC-KIMIK2063 CBGUSER 000222957 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:9,10,11,12,13,6,8,7,5,4,1,2,3/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,9.2,12.1,13.1/rA:23OO1O1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4;s1s6;s7;s6;s8;s8;s5s10;s5s11;s6;s7;s9;s9;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21275.inp" -scrdir="/scratch/" chk=000222957.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 7 21 4 4 6 12 13 7 9 14 8 15 10 11 16 17 18 12 19 13 20 22 23 1.4348 0.9804 1.2139 1.2195 1.5308 1.3587 1.3579 1.5571 1.5221 1.1252 1.5144 1.1163 1.4008 1.3989 1.1008 1.0981 1.1015 1.4041 1.0913 1.4049 1.0911 1.0971 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 3 12 4 4 4 7 7 9 1 1 1 6 6 8 7 7 10 6 6 6 16 16 17 8 8 12 8 8 13 5 5 10 5 5 11 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 3 6 6 13 7 9 14 9 14 14 6 8 15 8 15 15 10 11 11 16 17 18 17 18 18 12 19 19 13 20 20 10 22 22 11 23 23 110.3076 125.7229 116.816 117.4587 118.0162 110.0457 107.7799 107.7643 112.1919 109.2486 109.7044 107.0431 106.2604 109.9305 111.3342 110.6779 111.402 119.7623 120.79 119.4474 111.7775 112.7733 110.2136 107.4488 106.4648 107.8771 118.4152 121.2598 120.3249 118.5021 120.3144 121.1746 122.838 116.0529 121.109 122.7802 116.0597 121.1601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 2 2 2 3 3 3 13 13 12 12 4 4 4 9 9 9 14 14 14 4 4 4 7 7 7 14 14 14 1 1 6 6 15 15 7 7 11 11 7 7 10 10 8 8 19 19 8 8 20 20 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 6 6 6 6 6 6 12 12 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 8 15 7 9 14 7 9 14 10 22 11 23 1 8 15 1 8 15 1 8 15 16 17 18 16 17 18 16 17 18 10 11 10 11 10 11 12 19 12 19 13 20 13 20 5 22 5 22 5 23 5 23 92.7139 -148.2221 -27.5524 -145.394 91.974 -26.3557 35.1421 -87.4899 154.1804 -0.04 179.9852 -0.2097 179.8205 -173.2468 71.0226 -53.459 -53.2534 -168.984 66.5344 68.6269 -47.1037 -171.5853 -59.1555 62.0374 -177.3417 179.5409 -59.2662 61.3546 57.9211 179.1139 -60.2652 157.4726 -22.3544 -86.3161 93.8568 37.7568 -142.0702 179.9982 0.0709 -0.1725 179.9002 179.7701 0.8375 -0.0575 -178.9901 0.2296 -179.7968 -179.8424 0.1312 0.2591 -179.7727 179.1821 -0.8497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4571 LenP2D= 15996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.52D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00183 0.00410 0.00496 0.00595 0.01499 0.02053 0.02058 0.02071 0.02083 0.02110 0.02174 0.02273 0.04046 0.04475 0.05207 0.05620 0.05656 0.05801 0.06171 0.06637 0.08014 0.14923 0.15685 0.15980 0.15995 0.16000 0.16005 0.16040 0.16326 0.17106 0.17610 0.20004 0.21767 0.22373 0.22829 0.23443 0.23973 0.25159 0.26099 0.26683 0.30009 0.30259 0.31036 0.31935 0.33099 0.33598 0.33692 0.33906 0.34018 0.34041 0.34717 0.34834 0.41176 0.41960 0.43719 0.44838 0.45519 0.50857 0.51610 0.52576 0.63878 0.96070 RFO step: Lambda=-2.37868526D-07. 1 2 3 0.00153655 0.00000111 0.00000000 0.00000085 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.76841 1.86897 2.42401 2.44177 2.89701 2.58142 2.58424 2.97568 2.90556 2.08282 2.87660 2.09626 2.67579 2.67496 2.08500 2.08676 2.08399 2.67100 2.07040 2.66943 2.06547 2.07047 2.07099 1.91626 2.18055 2.06370 2.03892 2.03665 1.89014 1.89571 1.83190 1.96905 1.92329 1.94752 1.89058 1.88304 1.94741 1.95245 1.86784 1.92313 2.11101 2.11126 2.06072 1.93390 1.93953 1.90491 1.89004 1.87820 1.91623 2.07612 2.11736 2.08970 2.07478 2.09874 2.10932 2.15823 2.02100 2.10396 2.15986 2.01842 2.10490 1.44468 -2.72182 -0.60696 -2.14653 1.99257 -0.09240 0.98949 -1.15460 3.04362 0.00169 -3.13658 -0.00446 3.13373 -3.03535 1.17458 -0.93341 -0.93644 -3.00970 1.16550 1.25312 -0.82014 -2.92813 -0.94942 1.15278 -3.01464 -3.04513 -0.94292 1.17284 1.06167 -3.11931 -1.00355 2.72531 -0.43822 -1.48015 1.63950 0.59539 -2.56814 3.11366 -0.03262 -0.00662 3.13029 -3.11618 0.05333 0.00410 -3.10958 0.00386 -3.14121 -3.13313 0.00500 0.00157 -3.13646 3.11508 -0.02295 0.00011 0.00000 0.00010 -0.00023 0.00011 -0.00003 0.00002 -0.00014 0.00008 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00003 0.00004 -0.00029 0.00044 -0.00007 0.00002 -0.00077 0.00047 -0.00002 0.00017 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00007 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00012 0.00024 0.00001 -0.00025 0.00012 0.00018 -0.00031 0.00007 0.00004 0.00055 -0.00051 0.00038 -0.00001 -0.00034 -0.00028 0.00021 0.00004 -0.00019 0.00013 0.00006 -0.00001 -0.00005 0.00016 0.00004 0.00007 -0.00021 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00003 -0.00011 -0.00004 0.00015 -0.00003 -0.00008 0.00012 -0.00050 -0.00062 -0.00079 0.00034 0.00038 0.00110 0.00040 0.00043 0.00116 0.00013 0.00001 -0.00011 -0.00014 0.00042 0.00036 0.00034 0.00017 0.00012 0.00010 -0.00005 -0.00011 -0.00013 0.00097 0.00097 0.00079 0.00093 0.00094 0.00075 0.00057 0.00058 0.00039 -0.00112 -0.00142 -0.00083 -0.00113 -0.00072 -0.00102 -0.00044 -0.00049 -0.00016 -0.00021 0.00047 0.00043 0.00018 0.00015 0.00000 0.00013 0.00005 0.00018 -0.00005 -0.00002 -0.00001 0.00002 0.00017 0.00006 0.00009 -0.00009 0.00017 0.00000 0.00002 -0.00022 0.00000 -0.00002 -0.00003 -0.00005 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00004 -0.00011 0.00015 -0.00001 -0.00008 -0.00006 -0.00023 0.00011 0.00014 0.00009 0.00001 -0.00012 0.00010 0.00016 -0.00001 -0.00013 -0.00002 -0.00002 0.00004 -0.00005 0.00000 -0.00017 0.00002 0.00006 0.00014 -0.00003 -0.00005 0.00008 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00177 -0.00164 -0.00182 -0.00066 -0.00070 -0.00065 -0.00045 -0.00049 -0.00045 -0.00063 0.00048 0.00010 0.00047 -0.00071 -0.00067 -0.00060 -0.00078 -0.00073 -0.00066 -0.00047 -0.00042 -0.00035 0.00045 0.00044 0.00051 0.00053 0.00052 0.00059 0.00019 0.00018 0.00025 -0.00117 -0.00129 -0.00114 -0.00126 -0.00113 -0.00126 -0.00029 -0.00009 -0.00018 0.00003 -0.00019 0.00007 -0.00031 -0.00005 0.00068 -0.00048 0.00048 -0.00068 0.00037 -0.00003 0.00011 -0.00029 0.00031 0.00003 0.00013 -0.00038 0.00061 -0.00007 0.00003 -0.00099 0.00047 -0.00004 0.00014 -0.00002 -0.00006 -0.00003 -0.00003 0.00001 0.00000 0.00009 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00020 -0.00010 -0.00010 0.00011 0.00009 -0.00037 -0.00016 0.00015 0.00069 -0.00042 0.00038 -0.00013 -0.00024 -0.00012 0.00019 -0.00009 -0.00021 0.00010 0.00010 -0.00006 -0.00005 -0.00001 0.00006 0.00013 -0.00007 -0.00001 -0.00004 0.00006 -0.00006 0.00005 0.00001 -0.00010 -0.00003 0.00012 -0.00003 -0.00009 0.00012 -0.00227 -0.00226 -0.00260 -0.00031 -0.00032 0.00044 -0.00005 -0.00006 0.00071 -0.00049 0.00049 -0.00001 0.00034 -0.00029 -0.00030 -0.00025 -0.00060 -0.00062 -0.00057 -0.00051 -0.00053 -0.00048 0.00142 0.00141 0.00129 0.00146 0.00146 0.00134 0.00076 0.00076 0.00064 -0.00229 -0.00270 -0.00197 -0.00238 -0.00186 -0.00227 -0.00074 -0.00058 -0.00033 -0.00018 0.00028 0.00050 -0.00013 0.00009 0.00068 -0.00035 0.00053 -0.00050 0.00032 -0.00005 0.00010 -0.00027 2.76872 1.86900 2.42414 2.44139 2.89762 2.58136 2.58427 2.97469 2.90602 2.08278 2.87674 2.09625 2.67573 2.67493 2.08497 2.08677 2.08399 2.67109 2.07041 2.66943 2.06549 2.07047 2.07098 1.91624 2.18076 2.06360 2.03882 2.03675 1.89024 1.89534 1.83174 1.96920 1.92398 1.94710 1.89097 1.88290 1.94717 1.95233 1.86803 1.92305 2.11080 2.11136 2.06082 1.93383 1.93948 1.90490 1.89010 1.87833 1.91617 2.07611 2.11732 2.08976 2.07472 2.09879 2.10933 2.15813 2.02097 2.10408 2.15982 2.01834 2.10502 1.44242 -2.72408 -0.60956 -2.14684 1.99225 -0.09196 0.98944 -1.15466 3.04433 0.00120 -3.13609 -0.00448 3.13406 -3.03564 1.17428 -0.93366 -0.93705 -3.01032 1.16493 1.25260 -0.82067 -2.92860 -0.94801 1.15419 -3.01335 -3.04367 -0.94147 1.17418 1.06243 -3.11856 -1.00291 2.72302 -0.44092 -1.48212 1.63712 0.59353 -2.57041 3.11292 -0.03321 -0.00695 3.13010 -3.11590 0.05383 0.00397 -3.10949 0.00453 -3.14155 -3.13260 0.00450 0.00189 -3.13651 3.11517 -0.02322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000034 0.006136 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.553465e-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 1 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 7 21 4 4 6 12 13 7 9 14 8 15 10 11 16 17 18 12 19 13 20 22 23 1.465 0.989 1.2827 1.2921 1.533 1.366 1.3675 1.5747 1.5376 1.1022 1.5222 1.1093 1.416 1.4155 1.1033 1.1043 1.1028 1.4134 1.0956 1.4126 1.093 1.0956 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 2 2 3 12 4 4 4 7 7 9 1 1 1 6 6 8 7 7 10 6 6 6 16 16 17 8 8 12 8 8 13 5 5 10 5 5 11 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 3 6 6 13 7 9 14 9 14 14 6 8 15 8 15 15 10 11 11 16 17 18 17 18 18 12 19 19 13 20 20 10 22 22 11 23 23 109.7936 124.9365 118.2411 116.8215 116.6913 108.2971 108.6163 104.9601 112.8184 110.1963 111.5847 108.3224 107.8901 111.5783 111.8671 107.0192 110.1875 120.9519 120.9662 118.0704 110.804 111.1268 109.1434 108.2915 107.6127 109.7922 118.9528 121.3157 119.7309 118.8762 120.2488 120.8553 123.6573 115.7946 120.5479 123.7507 115.6471 120.6019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 2 2 2 3 3 3 13 13 12 12 4 4 4 9 9 9 14 14 14 4 4 4 7 7 7 14 14 14 1 1 6 6 15 15 7 7 11 11 7 7 10 10 8 8 19 19 8 8 20 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 7 7 7 6 6 6 6 6 6 12 12 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 8 15 7 9 14 7 9 14 10 22 11 23 1 8 15 1 8 15 1 8 15 16 17 18 16 17 18 16 17 18 10 11 10 11 10 11 12 19 12 19 13 20 13 20 5 22 5 22 5 23 5 82.7743 -155.9488 -34.776 -122.9871 114.1658 -5.2942 56.6937 -66.1535 174.3866 0.0971 -179.7128 -0.2557 179.5494 -173.9125 67.2984 -53.4802 -53.6542 -172.4432 66.7781 71.7984 -46.9907 -167.7693 -54.398 66.0494 -172.7262 -174.473 -54.0256 67.1987 60.8291 -178.7235 -57.4991 156.1486 -25.1082 -84.8065 93.9367 34.1134 -147.1434 178.3994 -1.8692 -0.3793 179.3522 -178.5438 3.0556 0.2347 -178.1659 0.2209 -179.9778 -179.5148 0.2864 0.0901 -179.7058 178.4807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 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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 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 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 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 N 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 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 1.13229 0.85951 0.94000 0.91982 1.23854 1.02533 1.19830 0.44805 0.26467 0.43335 1.13262 0.85891 0.98465 0.90961 1.02432 1.04411 1.27698 0.33612 0.22459 0.37528 1.13259 0.85894 0.98009 0.91440 1.04777 1.36342 0.94125 0.35267 0.44053 0.17391 1.15956 0.83060 0.91144 0.52914 0.96965 1.01460 0.98271 0.28229 0.12217 0.06021 1.15976 0.83036 0.89264 0.72824 1.13629 0.88406 0.90452 0.29130 0.17730 -0.01079 1.17444 0.81394 0.74809 0.55505 0.90343 0.78511 0.88179 0.04718 0.04819 0.13487 1.17439 0.81399 0.73842 0.64320 0.90703 0.76182 0.90111 0.09606 0.06092 0.15907 1.17438 0.81392 0.76097 0.36100 0.88269 0.82802 0.89151 -0.12947 0.06247 -0.09618 1.17418 0.81434 0.72360 0.69795 0.86336 0.93084 0.94320 0.13000 0.23048 0.22034 1.17434 0.81400 0.75156 0.55223 0.91211 0.82548 0.90141 0.06645 0.15823 0.20300 1.17434 0.81399 0.75221 0.55031 0.90539 0.83624 0.89208 0.02193 0.21133 0.16751 1.17442 0.81415 0.76778 0.49991 0.89835 0.82725 0.86059 0.16529 0.19481 0.13891 1.17442 0.81416 0.76747 0.49719 0.90983 0.79540 0.88144 0.17003 0.17980 0.14951 0.50093 0.21427 0.50880 0.22994 0.50811 0.23331 0.51051 0.25195 0.50610 0.24727 0.51268 0.21953 0.51039 0.21325 0.48919 0.14833 0.51562 0.24149 0.51592 0.24318 -3.6684 3.9787 -0.2859 5.4193 -80.3349 -78.8323 -74.9636 -8.4473 2.5659 1.2250 -2.2913 -0.7887 3.0800 -8.4473 2.5659 1.2250 -55.3883 19.0810 -29.7848 5.8818 24.5577 -9.3641 21.9494 1.4192 -0.5273 -15.5615 -2215.9769 -662.4205 -415.7736 -22.2669 93.5347 -111.7506 121.6238 81.1534 108.1963 -456.0998 -389.3712 -181.8472 14.1516 26.5679 -16.2119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:9,10,11,12,13,6,8,7,5,4,1,2,3/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,9.2,12.1,13.1/rA:23OO1O1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4;s1s6;s7;s6;s8;s8;s5s10;s5s11;s6;s7;s9;s9;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.733901 0.000000 4.238232 2.283276 0.000000 3.796170 1.282730 1.292132 0.000000 5.034815 5.237253 5.756186 5.235076 0.000000 2.464975 2.420036 2.409852 1.533031 5.158654 0.000000 1.464981 3.505942 2.913040 2.519022 4.379777 1.574661 0.000000 2.415256 3.652810 3.572759 3.067055 2.857794 2.565599 1.522233 0.000000 2.920803 3.416074 2.981633 2.493829 6.649331 1.537554 2.592589 3.933175 0.000000 3.715885 3.610338 3.430460 3.204962 2.450306 3.367102 2.557207 1.415967 4.784521 0.000000 2.765060 4.551549 4.899882 4.193898 2.451949 3.449824 2.557011 1.415529 4.750291 2.427961 0.000000 4.819481 4.476665 4.688572 4.382873 1.366031 4.597930 3.843701 2.437300 6.081423 1.413430 2.766319 0.000000 4.160048 5.235604 5.806003 5.120817 1.367520 4.655986 3.842100 2.435249 6.055202 2.764026 1.412602 2.326879 0.000000 2.817986 2.427513 3.266543 2.106505 4.944417 1.102183 2.211952 2.726416 2.196756 3.624252 3.205570 4.623210 4.316885 0.000000 2.138231 3.828194 2.519820 2.659608 4.882212 2.175458 1.109295 2.170986 2.859427 2.720177 3.408086 4.103679 4.567798 3.088287 0.000000 3.963224 3.314170 3.267688 2.698242 7.304451 2.187801 3.550015 4.746552 1.103334 5.480837 5.532698 6.721186 6.761806 2.556454 3.822013 0.000000 3.195078 3.921002 2.780712 2.799484 7.063641 2.192581 2.809721 4.263803 1.104265 4.966881 5.264444 6.348530 6.573500 3.114912 2.638014 1.789281 0.000000 2.637472 4.292255 4.014725 3.450243 6.929250 2.166179 2.884348 4.221399 1.102798 5.304455 4.770290 6.545422 6.138199 2.509947 3.329602 1.780405 1.805621 0.000000 4.129090 3.431451 2.745229 2.905454 3.424392 3.440109 2.793104 2.194983 4.710782 1.095607 3.435780 2.175795 3.858541 3.943236 2.562110 5.350411 4.699079 5.403131 0.000000 2.418901 5.058223 5.424017 4.640360 3.431507 3.574737 2.773612 2.181091 4.635982 3.426409 1.092997 3.858630 2.184904 3.224184 3.739673 5.437475 5.233111 4.405428 4.355553 0.000000 0.989017 5.204317 4.380221 4.133787 5.944737 2.831463 2.026230 3.250875 2.785974 4.430113 3.737923 5.626327 5.120309 3.385678 2.286430 3.865670 2.803653 2.399390 4.660586 3.375091 0.000000 5.812514 4.922231 5.072173 4.933506 2.090224 5.408806 4.737591 3.437538 6.872735 2.184588 3.861555 1.095647 3.303574 5.492746 4.834393 7.450982 7.062821 7.437309 2.513659 4.953491 6.565299 0.000000 4.815227 6.122130 6.840117 6.078496 2.090095 5.500014 4.737354 3.436397 6.834134 3.859459 2.184643 3.302468 1.095919 5.029050 5.532404 7.519898 7.425461 6.789192 4.953387 2.531166 5.777102 4.172634 0.000000 1.2667551 0.5829427 0.4613994 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4568 LenP2D= 15953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -644.790363534964 -644.377741492171 0.412622042794 -642.597949293174 1.779792198997 -644.851249918917 -2.253300625743 -644.979519610156 -0.128269691239 -645.029696786282 -0.050177176126 -645.071417346184 -0.041720559902 -645.104056672567 -0.032639326384 -645.108107610186 -0.004050937619 -645.108479818133 -0.000372207947 -645.108498572603 -0.000018754469 -645.108504643165 -0.000006070562 -645.108548295700 -0.000043652535 -645.108544115210 0.000004180490 -645.108549192979 -0.000005077769 -645.108549252939 -0.000000059960 -645.108549395430 -0.000000142492 -645.108549411132 -0.000000015702 -645.108549412395 -0.000000001263 -645.108549412438 -0.000000000043 -645.108549412441 -0.000000000002 -645.108549412 21 6.429634983910e+02 -3.119440980346e+03 1.025669506721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44324965e+00 1.56534742e+00 -1.12472057e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000934705 0.018685599 -0.012868166 -0.017572402 -0.084691810 -0.046409587 0.010243556 0.013305722 0.094334465 0.007082847 0.058875410 -0.046142126 0.012259090 -0.004657093 -0.000557449 0.003691560 0.006417034 -0.011609712 0.001724535 -0.003376819 0.005922158 -0.010272540 0.000865432 0.009838924 -0.011938552 0.003507405 -0.004188332 0.002926262 -0.006037481 0.006791000 0.001740935 0.004516152 -0.010441237 0.003626611 -0.003629887 0.002065039 0.001753130 0.000257439 -0.003396319 -0.002807933 -0.000451078 0.014083473 0.000862219 -0.007894755 -0.004084894 -0.000104924 -0.002940136 -0.000582910 0.000550018 0.000603337 0.005677981 0.002054044 -0.000058070 -0.001380507 -0.000403467 -0.000103875 0.002006355 0.000085482 0.001239477 -0.000177610 -0.004056529 0.004952364 0.001088192 -0.000217993 0.000686210 -0.000492701 -0.000291242 -0.000070576 0.000523961 0.094334465 0.019566461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.125131669301 -645.125170497537 -0.000038828236 -645.125170581985 -0.000000084449 -645.125170310009 0.000000271976 -645.125170778464 -0.000000468455 -645.125170952933 -0.000000174469 -645.125170956607 -0.000000003674 -645.125170956735 -0.000000000127 -645.125170956760 -0.000000000025 -645.125170956769 -0.000000000009 -645.125170957 10 6.422456661851e+02 -3.099155646331e+03 1.016035223939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818997 -18.816671 -18.800018 -14.218549 -14.003360 -9.998376 -9.986913 -9.944635 -9.941923 -9.941503 -9.929186 -9.925042 -9.921893 -1.124543 -0.972177 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1.075448 1.078414 1.092692 1.109747 1.157916 1.184028 1.196790 1.261934 1.275885 1.346119 1.395245 1.482828 1.585388 1.672958 1.703412 22.316746 22.482175 22.506646 22.555531 22.600628 22.606157 22.664624 22.715746 31.250905 31.504086 41.431631 41.485035 41.524295 29.116848 29.116858 29.118060 22.047780 22.046731 15.959072 15.957048 15.954569 15.955539 15.955566 15.956097 15.953854 15.953796 2.510501 2.664114 2.681317 1.825014 1.709381 1.705044 1.660485 1.543239 2.041629 1.534710 1.745707 1.927524 1.539509 1.821243 1.392017 1.783397 2.226998 1.608501 1.352416 1.355136 1.425724 1.221181 1.204429 1.283518 1.472501 1.245961 1.538786 1.896679 2.462247 2.257750 1.552872 2.403509 2.285816 1.268423 1.883733 2.799944 1.672065 1.430933 1.772740 2.509201 1.960148 1.171652 1.564372 1.292240 1.586591 1.663984 1.450148 1.625295 1.679614 1.325537 1.431891 1.760028 1.600600 1.750774 1.751654 1.239441 1.708425 1.561109 2.308166 1.595063 1.568880 1.272215 0.920943 1.790369 1.459328 1.801511 2.226041 2.212606 1.463036 1.834350 1.776487 2.130520 1.826350 1.845412 1.982119 1.956340 2.389209 2.130964 2.129335 2.376275 2.479338 2.393709 2.259940 2.315863 2.649164 2.623774 2.403291 2.340092 2.360574 2.288219 2.181017 2.551018 2.101609 2.227196 2.341590 2.276868 2.515505 2.438565 2.461323 2.714575 2.548668 2.890884 2.807345 2.944936 2.745192 2.802118 2.937114 2.907441 2.981000 2.684733 2.861321 2.955794 2.828214 2.791540 2.644892 2.667053 3.472541 3.120611 3.030320 2.940530 3.590752 4.798794 4.969214 5.188669 57.410599 57.413042 57.406523 57.406036 57.387834 57.383940 57.398053 57.386103 80.072499 80.070181 105.851269 105.848439 105.839961 6.422456661851D+02 PT1637S Mon Dec 4 02:55:53 2017 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 O O O N N C C C C C C C C H H H H H H H H H H -0.459849 -0.167197 -0.205556 0.137624 0.006314 -0.092091 -0.256017 0.450682 -0.728292 -0.358801 -0.325342 -0.341460 -0.339245 0.284808 0.261263 0.258586 0.237534 0.246627 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0.92043 0.95183 0.98187 0.99911 1.02225 1.07545 1.07841 1.09269 1.10975 1.15792 1.18403 1.19679 1.26193 1.27589 1.34612 1.39524 1.48283 1.58539 1.67296 1.70341 22.31675 22.48218 22.50665 22.55553 22.60063 22.60616 22.66462 22.71575 31.25091 31.50409 41.43163 41.48504 41.52429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81900 -18.81667 -18.80002 -14.21855 -14.00336 -9.99838 -9.98691 -9.94464 -9.94192 -9.94150 -9.92919 -9.92504 -9.92189 -1.12454 -0.97218 -0.97035 -0.86902 -0.79171 -0.75128 -0.69895 -0.66442 -0.64897 -0.58219 -0.56395 -0.53910 -0.51072 -0.49352 -0.48294 -0.46669 -0.45638 -0.43335 -0.42927 -0.41744 -0.39948 -0.38901 -0.38546 -0.36398 -0.35759 -0.35280 -0.33227 -0.31397 -0.28517 -0.27407 -0.26362 -0.25610 -0.25152 -0.24605 -0.20577 -0.14103 -0.07108 -0.05636 0.00032 0.03841 0.06249 0.07312 0.08420 0.09633 0.09755 0.11615 0.12934 0.13364 0.13574 0.14427 0.14906 0.15314 0.16477 0.17020 0.18757 0.20580 0.22000 0.22910 0.23705 0.25325 0.26491 0.26889 0.27763 0.28760 0.29524 0.30887 0.32016 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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 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 N 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 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 1.13235 0.85946 0.94402 0.92850 1.19360 1.02713 1.21755 0.41590 0.28839 0.44956 1.13279 0.85880 0.99397 0.93593 1.01098 1.00517 1.26363 0.34953 0.23878 0.39581 1.13276 0.85883 0.98951 0.93830 1.03377 1.35725 0.89454 0.36795 0.45988 0.19569 1.15975 0.83052 0.90832 0.60053 0.94623 0.98597 0.95687 0.29755 0.11203 0.06637 1.15982 0.83030 0.89626 0.74380 1.11965 0.88656 0.90042 0.28732 0.17921 -0.00222 1.17448 0.81394 0.75001 0.55590 0.89990 0.77729 0.88257 0.04480 0.04294 0.13314 1.17443 0.81399 0.73756 0.65560 0.89888 0.74423 0.90838 0.09637 0.05702 0.16791 1.17440 0.81396 0.75991 0.37751 0.87438 0.82609 0.88463 -0.12858 0.05059 -0.09930 1.17421 0.81435 0.72427 0.70671 0.85406 0.92616 0.94407 0.12733 0.22968 0.21171 1.17436 0.81403 0.75125 0.56109 0.90335 0.82436 0.89585 0.07690 0.15161 0.20014 1.17437 0.81401 0.75246 0.55954 0.89731 0.83822 0.88448 0.02665 0.21065 0.16608 1.17444 0.81417 0.76954 0.49532 0.88896 0.82959 0.85932 0.16496 0.19350 0.13607 1.17444 0.81416 0.76837 0.49882 0.90368 0.79479 0.87937 0.17192 0.17693 0.14808 0.51011 0.20611 0.51083 0.23029 0.50701 0.23983 0.50696 0.25113 0.50601 0.25566 0.51172 0.23784 0.50996 0.21927 0.48568 0.15196 0.51577 0.24056 0.51602 0.24307 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 O O O N N C C C C C C C C H H H H H H H H H H -0.456464 -0.185371 -0.228491 0.135866 -0.001121 -0.074965 -0.254374 0.466414 -0.712554 -0.352957 -0.323777 -0.325854 -0.330565 0.283783 0.258878 0.253159 0.241906 0.238334 0.250445 0.270767 0.362361 0.243668 0.240912 0.00000 -1.47973935e+00 1.55429570e+00 -2.20205700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7611 3.9506 -0.5597 5.4833 -79.0158 -80.0337 -75.1487 -7.6014 4.1932 0.8900 -0.9498 -1.9677 2.9174 -7.6014 4.1932 0.8900 -58.8813 14.9821 -28.9086 -0.0281 22.5954 -14.9743 23.7683 1.2946 -1.0715 -17.2433 -2218.4571 -699.2600 -416.9809 15.5552 120.6004 -79.2720 117.5939 97.0023 104.6100 -444.2388 -399.8079 -186.7093 16.9322 34.2103 -10.6463 0 -645.125171 5.899E-9 7.573E-5 -0.7061188,-1.4629079,2.1690267,-5.6514909,3.1175527,0.6617125 C01 [X(C8H10N2O3)] -1.4797394 1.5542957 -0.2202057 @ 0.000034277 0.000115459 -0.000026637 0.000018574 -0.000077681 -0.000058894 0.000027521 0.000004064 -0.000226055 -0.000054177 -0.000020303 0.000337974 -0.000016958 0.000002080 0.000045301 0.000243076 0.000184299 -0.000017241 -0.000164680 -0.000216067 0.000011178 0.000056520 -0.000000391 -0.000010695 -0.000098540 0.000015112 -0.000024764 -0.000038310 0.000050149 0.000012301 -0.000018254 -0.000024599 -0.000000561 0.000024006 -0.000074043 -0.000041244 -0.000000692 0.000021212 -0.000014453 -0.000048225 -0.000008368 0.000005070 0.000008877 0.000008678 -0.000006871 0.000004661 0.000003247 0.000011248 0.000005588 0.000013113 -0.000000667 0.000009281 0.000001431 -0.000000518 -0.000009084 0.000005947 0.000007518 0.000005626 0.000005054 -0.000004222 -0.000004823 0.000003054 -0.000009142 0.000009296 0.000010085 0.000007363 0.000006442 -0.000021529 0.000004009 172.0972 AuxInfo=1/0/N:9,10,11,12,13,6,8,7,5,4,1,2,3/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,9.2,12.1,13.1/rA:23OO1O1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4;s1s6;s7;s6;s8;s8;s5s10;s5s11;s6;s7;s9;s9;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000222957 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:9,10,11,12,13,6,8,7,5,4,1,2,3/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,9.2,12.1,13.1/rA:23OO1O1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4;s1s6;s7;s6;s8;s8;s5s10;s5s11;s6;s7;s9;s9;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21951.inp" -scrdir="/scratch/" chk=000222957-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000395 0.000092 0.037994 0.015304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.434238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.7495529305 150 352 150 48 48 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 23 23 23 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 0 172.0972 AuxInfo=1/0/N:9,10,11,12,13,6,8,7,5,4,1,2,3/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,9.2,12.1,13.1/rA:23OO1O1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4;s1s6;s7;s6;s8;s8;s5s10;s5s11;s6;s7;s9;s9;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.733902 0.000000 4.238232 2.283276 0.000000 3.796171 1.282730 1.292132 0.000000 5.034815 5.237254 5.756186 5.235075 0.000000 2.464976 2.420036 2.409852 1.533032 5.158655 0.000000 1.464981 3.505943 2.913040 2.519022 4.379777 1.574662 0.000000 2.415256 3.652811 3.572759 3.067055 2.857794 2.565599 1.522233 0.000000 2.920803 3.416073 2.981632 2.493829 6.649331 1.537554 2.592588 3.933175 0.000000 3.715885 3.610339 3.430460 3.204962 2.450306 3.367103 2.557208 1.415967 4.784521 0.000000 2.765060 4.551550 4.899883 4.193899 2.451949 3.449824 2.557011 1.415529 4.750291 2.427962 0.000000 4.819481 4.476665 4.688572 4.382872 1.366031 4.597930 3.843701 2.437299 6.081422 1.413429 2.766319 0.000000 4.160048 5.235604 5.806002 5.120816 1.367520 4.655985 3.842100 2.435248 6.055202 2.764026 1.412602 2.326879 0.000000 2.817986 2.427513 3.266542 2.106505 4.944417 1.102183 2.211952 2.726417 2.196756 3.624252 3.205570 4.623209 4.316884 0.000000 2.138232 3.828195 2.519820 2.659609 4.882212 2.175459 1.109295 2.170987 2.859427 2.720177 3.408086 4.103679 4.567798 3.088288 0.000000 3.963225 3.314170 3.267688 2.698242 7.304452 2.187802 3.550015 4.746553 1.103335 5.480838 5.532699 6.721186 6.761806 2.556454 3.822013 0.000000 3.195078 3.921003 2.780712 2.799484 7.063641 2.192581 2.809721 4.263803 1.104266 4.966881 5.264444 6.348529 6.573500 3.114913 2.638014 1.789281 0.000000 2.637472 4.292254 4.014724 3.450243 6.929250 2.166178 2.884348 4.221399 1.102797 5.304456 4.770291 6.545421 6.138199 2.509947 3.329602 1.780405 1.805621 0.000000 4.129090 3.431451 2.745229 2.905454 3.424392 3.440109 2.793104 2.194982 4.710781 1.095606 3.435780 2.175795 3.858541 3.943235 2.562110 5.350411 4.699079 5.403131 0.000000 2.418901 5.058224 5.424017 4.640361 3.431507 3.574737 2.773613 2.181091 4.635982 3.426410 1.092997 3.858630 2.184903 3.224185 3.739674 5.437476 5.233112 4.405428 4.355553 0.000000 0.989017 5.204317 4.380221 4.133787 5.944737 2.831463 2.026229 3.250876 2.785974 4.430114 3.737923 5.626326 5.120309 3.385679 2.286430 3.865670 2.803653 2.399390 4.660586 3.375092 0.000000 5.812515 4.922231 5.072173 4.933506 2.090224 5.408807 4.737592 3.437538 6.872735 2.184588 3.861555 1.095647 3.303574 5.492746 4.834393 7.450983 7.062821 7.437310 2.513659 4.953492 6.565300 0.000000 4.815227 6.122130 6.840117 6.078495 2.090095 5.500014 4.737354 3.436397 6.834134 3.859459 2.184642 3.302468 1.095919 5.029050 5.532404 7.519899 7.425461 6.789192 4.953386 2.531166 5.777102 4.172634 0.000000 C8H10N2O3 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 0 172.0972 AuxInfo=1/0/N:9,10,11,12,13,6,8,7,5,4,1,2,3/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,9.2,12.1,13.1/rA:23OO1O1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4;s1s6;s7;s6;s8;s8;s5s10;s5s11;s6;s7;s9;s9;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2667549 0.5829427 0.4613994 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= 4851 NPrTT= 25056 LenC2= 4568 LenP2D= 15953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -644.791413253312 -644.335591750902 0.455821502410 -642.685087640821 1.650504110081 -644.841589334776 -2.156501693955 -643.088544716446 1.753044618330 -645.054333910331 -1.965789193884 -644.945327015608 0.109006894723 -645.082973991267 -0.137646975659 -645.124633436401 -0.041659445134 -645.125037793759 -0.000404357358 -645.125183582082 -0.000145788324 -645.125187618157 -0.000004036075 -645.125136553462 0.000051064695 -645.125126877204 0.000009676259 -645.125137815373 -0.000010938169 -645.125138268750 -0.000000453377 -645.125138507277 -0.000000238527 -645.125138520320 -0.000000013043 -645.125138524662 -0.000000004342 -645.125138524825 -0.000000000163 -645.125138524856 -0.000000000031 -645.125138524846 0.000000000010 -645.125138525 22 6.422457812219e+02 -3.099155685284e+03 1.016035212607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861800. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 1.94D+02 9.73D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 2.93D+02 5.20D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 7.87D-01 9.33D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 6.65D-04 4.12D-03. 53 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 1.23D-07 5.13D-05. 6 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 6.14D-12 2.81D-07. 3 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 1.04D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.782 8.327 110.048 -12.634 9.509 84.747 205.352 17.378 217.990 -52.194 21.719 210.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.800S Mon Dec 4 02:59:43 2017 -18.81900 -18.81667 -18.80002 -14.21855 -14.00335 -9.99838 -9.98691 -9.94464 -9.94192 -9.94149 -9.92919 -9.92504 -9.92189 -1.12455 -0.97218 -0.97036 -0.86901 -0.79171 -0.75128 -0.69896 -0.66442 -0.64897 -0.58219 -0.56396 -0.53910 -0.51072 -0.49352 -0.48294 -0.46669 -0.45638 -0.43335 -0.42927 -0.41744 -0.39948 -0.38901 -0.38546 -0.36398 -0.35759 -0.35280 -0.33227 -0.31397 -0.28517 -0.27407 -0.26362 -0.25610 -0.25153 -0.24606 -0.20577 -0.14103 -0.07108 -0.05636 0.00032 0.03841 0.06250 0.07313 0.08420 0.09634 0.09754 0.11615 0.12934 0.13364 0.13574 0.14427 0.14906 0.15315 0.16478 0.17020 0.18757 0.20578 0.22000 0.22910 0.23705 0.25325 0.26492 0.26889 0.27763 0.28761 0.29528 0.30887 0.32015 0.32598 0.32861 0.34730 0.35773 0.36484 0.38596 0.38766 0.39622 0.41156 0.42774 0.43981 0.44868 0.48860 0.50724 0.52933 0.54044 0.55099 0.57725 0.58383 0.59771 0.61139 0.61853 0.63293 0.65996 0.66948 0.67576 0.69635 0.70451 0.71739 0.74806 0.76625 0.79214 0.82228 0.85038 0.87657 0.88966 0.90856 0.92044 0.95183 0.98187 0.99910 1.02219 1.07544 1.07841 1.09271 1.10974 1.15790 1.18401 1.19680 1.26195 1.27590 1.34614 1.39523 1.48286 1.58539 1.67294 1.70339 22.31675 22.48217 22.50665 22.55553 22.60063 22.60616 22.66463 22.71575 31.25090 31.50410 41.43163 41.48503 41.52429 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 O O O N N C C C C C C C C H H H H H H H H H H -0.456461 -0.185368 -0.228484 0.135844 -0.001131 -0.074948 -0.254367 0.466428 -0.712531 -0.353028 -0.323733 -0.325868 -0.330445 0.283748 0.258869 0.253156 0.241889 0.238331 0.250437 0.270770 0.362358 0.243653 0.240881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.094103 -0.185368 -0.228484 0.135844 -0.001131 0.208801 0.004502 0.466428 0.020845 -0.102591 -0.052963 -0.082215 -0.089564 0.00000 1.39116666e+00 1.61322518e+00 -3.40330617e-01 1.21782373e+02 8.32700782e+00 1.10047837e+02 -1.26341791e+01 9.50949819e+00 8.47469975e+01 -12.7282 -0.0009 -0.0006 -0.0003 2.2260 4.4861 23.5615 47.3161 55.0479 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 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 23.3794 47.2871 54.9708 87.0586 170.1604 208.7808 215.3807 242.5984 261.6817 290.5235 302.1671 339.6284 366.4488 427.2693 494.3460 553.4547 600.9589 653.9149 661.3552 672.7459 750.6865 799.9059 802.8427 834.4070 893.8226 900.3614 960.5086 972.6028 983.0788 996.2863 1034.5793 1064.9919 1084.0205 1093.5223 1103.8099 1161.3754 1208.2467 1218.5360 1224.3133 1248.8625 1279.4164 1305.8788 1319.6976 1333.9130 1383.4944 1389.1479 1405.6013 1424.8388 1466.6728 1472.4221 1481.2458 1560.1616 1589.8454 2993.5942 2998.2506 3078.8844 3101.3320 3108.9254 3131.7651 3135.6470 3154.4015 3180.1144 3589.6737 4.5811 13.9069 4.5994 5.6780 6.3295 4.6621 1.0897 1.9479 5.3329 2.4849 2.3134 3.5298 2.4865 6.7582 4.6610 3.4517 5.2737 5.9944 7.0073 5.4261 3.6164 3.8005 2.5353 1.8312 1.2508 2.1277 6.4450 1.3834 1.4794 6.8640 1.9753 2.1835 1.7302 1.7205 2.6628 1.4631 2.7085 1.3568 1.5043 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