Gaussian 09 GINC-KIMIK2072 CBGUSER 000179618 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,13,14,9,11,12,10,7,6,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s3s5;s7;s8s9;s6;s6;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22814.inp" -scrdir="/scratch/" chk=000179618.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 000179618 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 4 6 5 24 8 25 5 7 8 11 12 9 16 10 10 17 18 13 19 14 20 15 21 15 22 23 1.3972 1.399 1.3762 1.001 1.3661 1.0016 1.4037 1.3986 1.4159 1.3972 1.4038 1.3975 1.088 1.4008 1.3985 1.0909 1.0891 1.3988 1.0875 1.3945 1.0874 1.3981 1.0903 1.4016 1.0903 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 1 1 5 2 2 4 1 1 11 4 4 9 3 3 5 7 7 10 8 8 9 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 24 25 5 7 7 4 8 8 11 12 12 9 16 16 5 10 10 10 17 17 9 18 18 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23 118.7098 109.6508 110.8245 114.4952 123.9377 121.3762 124.5077 116.6978 118.7899 124.1701 112.8546 122.8916 118.758 120.0701 121.1682 122.1054 117.6076 120.285 121.3629 119.4157 119.2209 119.4242 119.1499 121.4255 117.837 121.3015 120.8599 117.916 120.1455 121.9386 120.6236 119.4158 119.9604 120.5128 119.6126 119.8743 120.2185 119.9743 119.8072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 24 24 25 25 1 1 7 7 1 1 5 5 2 2 4 4 1 1 12 12 1 1 11 11 4 4 16 16 3 3 5 5 7 7 17 17 6 6 19 19 6 6 20 20 11 11 21 21 12 12 22 22 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 6 6 5 5 8 8 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 7 11 12 4 8 5 10 2 8 2 8 9 16 9 16 3 10 3 10 13 19 13 19 14 20 14 20 10 17 10 17 9 18 9 18 8 18 8 18 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 23 133.485 -51.487 -23.14 160.1112 -0.8262 179.9682 1.0925 -179.4176 -4.6773 174.5129 -179.8462 -0.656 -174.4173 4.8906 0.2824 179.5902 -0.5392 179.9843 -179.7923 0.7312 -176.4219 3.1174 0.0098 179.5491 176.5905 -3.461 -0.2061 179.7424 0.0247 179.7852 -179.2753 0.4852 -179.9389 0.2664 -0.4393 179.766 0.0567 179.8466 -179.7043 0.0856 0.0979 179.9299 -179.4436 0.3885 0.2969 -179.9058 -179.6507 0.1466 -0.0059 179.9683 -179.837 0.1372 -0.1982 179.8276 -179.995 0.0308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5579 LenP2D= 19104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.51D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.01469 0.01902 0.01955 0.01996 0.02019 0.02051 0.02063 0.02080 0.02086 0.02091 0.02100 0.02103 0.02109 0.02111 0.02113 0.02117 0.02125 0.02129 0.02140 0.02144 0.02747 0.14951 0.15765 0.15982 0.15999 0.16000 0.16005 0.16009 0.16057 0.16116 0.16939 0.21730 0.21996 0.22290 0.23405 0.23746 0.23938 0.24444 0.24927 0.25255 0.25777 0.31370 0.34716 0.34785 0.34819 0.34921 0.35055 0.35083 0.35159 0.35443 0.40305 0.41343 0.41645 0.41913 0.44204 0.44763 0.45238 0.45568 0.45670 0.45916 0.45970 0.46319 0.46979 0.47632 0.48308 0.50081 0.51511 0.57556 RFO step: Lambda=-2.24405047D-08. 1 2 0.00097370 0.00000040 0.00000025 0.00000005 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 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 2.69372 2.69183 2.65660 1.87517 2.64100 1.87736 2.66301 2.66583 2.67628 2.67056 2.66753 2.67310 2.06654 2.66381 2.67380 2.06830 2.06612 2.67073 2.06753 2.66806 2.06773 2.67246 2.07037 2.67432 2.07004 2.06912 2.10556 1.90221 1.90399 1.98538 2.18381 2.11062 2.14649 2.04050 2.09620 2.14685 2.01604 2.11888 2.06683 2.10029 2.11606 2.09258 2.10132 2.08928 2.11738 2.08277 2.08298 2.08595 2.07430 2.12293 2.07224 2.10465 2.10628 2.07896 2.08090 2.12332 2.10742 2.08022 2.09553 2.10204 2.08447 2.09667 2.08682 2.09791 2.09846 2.40919 -0.82026 -0.45799 2.73995 0.04062 -3.10121 0.01254 -3.13036 -0.07151 3.07032 -3.12933 0.01250 -3.06496 0.07055 -0.01714 3.11837 -0.00227 3.14062 3.13910 -0.00119 -3.08592 0.04943 -0.00390 3.13144 3.08676 -0.05660 0.00053 3.14035 0.01091 -3.14090 -3.12454 0.00683 3.13794 0.00192 -0.00496 -3.14097 0.00002 3.13588 -3.13135 0.00451 0.00294 3.13852 -3.13240 0.00319 0.00387 3.14101 -3.13591 0.00123 0.00135 3.14146 -3.13418 0.00593 -0.00481 3.13827 3.14127 0.00116 -0.00002 -0.00006 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 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 0.00000 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 -0.00007 -0.00019 -0.00004 0.00000 0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00007 0.00001 -0.00005 0.00000 0.00002 -0.00001 -0.00002 0.00021 -0.00004 -0.00011 -0.00007 0.00009 -0.00001 0.00002 0.00001 -0.00003 0.00016 -0.00010 -0.00006 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00010 0.00009 0.00002 0.00005 -0.00007 0.00004 -0.00007 0.00003 0.00002 -0.00008 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00006 -0.00004 0.00041 0.00049 0.00079 0.00071 -0.00090 -0.00082 0.00001 0.00001 0.00025 0.00016 0.00016 0.00008 -0.00010 -0.00029 -0.00001 -0.00021 -0.00016 -0.00016 -0.00008 -0.00008 -0.00009 -0.00025 -0.00001 -0.00017 0.00010 0.00013 0.00001 0.00005 -0.00006 -0.00005 0.00014 0.00015 0.00001 -0.00004 0.00001 -0.00004 0.00006 0.00012 0.00005 0.00010 -0.00005 -0.00001 0.00012 0.00015 0.00003 0.00002 0.00000 -0.00001 0.00009 0.00005 0.00006 0.00001 -0.00008 -0.00004 -0.00008 -0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00009 0.00007 0.00005 -0.00004 0.00005 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00006 -0.00005 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00005 0.00008 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00014 0.00015 -0.00002 -0.00001 -0.00012 -0.00013 -0.00007 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00005 0.00007 0.00002 0.00006 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00005 -0.00004 0.00005 -0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00010 0.00003 0.00005 -0.00002 -0.00012 -0.00003 -0.00003 0.00006 -0.00017 -0.00002 -0.00010 0.00004 0.00018 0.00003 0.00009 -0.00006 -0.00008 -0.00023 0.00001 0.00002 0.00009 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00007 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00007 0.00001 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00030 0.00003 -0.00006 -0.00011 0.00014 -0.00003 -0.00002 0.00002 -0.00001 0.00019 -0.00010 -0.00008 0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00002 -0.00004 -0.00002 0.00006 0.00001 0.00007 -0.00008 0.00007 -0.00007 0.00001 0.00004 -0.00009 0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00054 0.00064 0.00077 0.00070 -0.00102 -0.00095 -0.00006 -0.00001 0.00025 0.00018 0.00015 0.00007 -0.00012 -0.00026 -0.00002 -0.00016 -0.00009 -0.00014 -0.00001 -0.00006 -0.00012 -0.00024 -0.00004 -0.00016 0.00014 0.00010 0.00006 0.00001 -0.00004 -0.00003 0.00010 0.00011 -0.00005 -0.00007 0.00000 -0.00002 0.00005 0.00008 0.00004 0.00006 0.00005 0.00002 0.00017 0.00013 -0.00009 0.00000 -0.00004 0.00004 -0.00008 0.00002 -0.00004 0.00006 0.00009 -0.00001 0.00001 -0.00009 2.69364 2.69160 2.65660 1.87519 2.64110 1.87738 2.66303 2.66581 2.67626 2.67054 2.66759 2.67312 2.06654 2.66379 2.67376 2.06829 2.06612 2.67076 2.06753 2.66799 2.06774 2.67241 2.07037 2.67434 2.07004 2.06912 2.10586 1.90224 1.90393 1.98527 2.18395 2.11060 2.14647 2.04052 2.09619 2.14704 2.01594 2.11880 2.06684 2.10031 2.11602 2.09256 2.10130 2.08932 2.11740 2.08273 2.08300 2.08591 2.07427 2.12299 2.07225 2.10471 2.10620 2.07903 2.08083 2.12333 2.10746 2.08013 2.09557 2.10204 2.08448 2.09666 2.08678 2.09797 2.09844 2.40974 -0.81962 -0.45722 2.74065 0.03960 -3.10215 0.01248 -3.13037 -0.07126 3.07050 -3.12919 0.01257 -3.06508 0.07028 -0.01715 3.11821 -0.00235 3.14049 3.13909 -0.00126 -3.08604 0.04919 -0.00395 3.13128 3.08691 -0.05650 0.00059 3.14037 0.01086 -3.14093 -3.12444 0.00695 3.13790 0.00185 -0.00495 -3.14099 0.00008 3.13596 -3.13131 0.00457 0.00299 3.13854 -3.13223 0.00332 0.00379 3.14101 -3.13594 0.00128 0.00127 3.14148 -3.13422 0.00599 -0.00471 3.13826 3.14128 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.003398 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.269847e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 4 6 5 24 8 25 5 7 8 11 12 9 16 10 10 17 18 13 19 14 20 15 21 15 22 23 1.4255 1.4245 1.4058 0.9923 1.3976 0.9935 1.4092 1.4107 1.4162 1.4132 1.4116 1.4145 1.0936 1.4096 1.4149 1.0945 1.0933 1.4133 1.0941 1.4119 1.0942 1.4142 1.0956 1.4152 1.0954 1.0949 -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 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 4 5 8 1 1 5 2 2 4 1 1 11 4 4 9 3 3 5 7 7 10 8 8 9 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 24 25 5 7 7 4 8 8 11 12 12 9 16 16 5 10 10 10 17 17 9 18 18 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23 120.6395 108.9887 109.0908 113.7539 125.1231 120.9298 122.9847 116.9119 120.1034 123.0056 115.5107 121.4031 118.4204 120.3376 121.2411 119.8962 120.3968 119.7069 121.3171 119.3341 119.3462 119.5159 118.8484 121.6349 118.7305 120.5874 120.6812 119.1157 119.227 121.6573 120.7463 119.1878 120.065 120.4379 119.4311 120.1306 119.5659 120.2013 120.2328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 24 24 25 25 1 1 7 7 1 1 5 5 2 2 4 4 1 1 12 12 1 1 11 11 4 4 16 16 3 3 5 5 7 7 17 17 6 6 19 19 6 6 20 20 11 11 21 21 12 12 22 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 6 6 5 5 8 8 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 7 11 12 4 8 5 10 2 8 2 8 9 16 9 16 3 10 3 10 13 19 13 19 14 20 14 20 10 17 10 17 9 18 9 18 8 18 8 18 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 138.0366 -46.9977 -26.2407 156.9875 2.3272 -177.6862 0.7185 -179.3564 -4.0972 175.9165 -179.2976 0.7162 -175.6093 4.0419 -0.9819 178.6693 -0.1299 179.9445 179.8572 -0.0684 -176.81 2.832 -0.2237 179.4182 176.8585 -3.2429 0.0303 179.9289 0.6249 -179.9605 -179.0231 0.3916 179.7908 0.1102 -0.284 -179.9646 0.0014 179.6728 -179.4132 0.2582 0.1685 179.8242 -179.4731 0.1826 0.2218 179.9668 -179.6743 0.0707 0.0773 179.9924 -179.5753 0.3397 -0.2754 179.8096 179.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,13,14,9,11,12,10,7,6,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s3s5;s7;s8s9;s6;s6;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767801 0.000000 4.788422 2.761246 0.000000 1.397204 2.460319 3.693284 0.000000 2.355596 1.376241 2.434545 1.403684 0.000000 1.398985 3.913069 5.908144 2.405676 3.510455 0.000000 2.467814 3.727899 4.179488 1.398575 2.443480 3.033414 0.000000 3.660464 2.376930 1.366088 2.426819 1.415904 4.739045 2.814181 0.000000 3.714805 4.176244 3.647168 2.406206 2.801913 4.380890 1.397532 2.417220 0.000000 4.189542 3.668867 2.366856 2.798458 2.442839 5.089986 2.437914 1.400795 1.398526 0.000000 2.470822 4.501039 6.120870 2.895377 3.941887 1.397190 3.165867 4.949673 4.342806 5.115084 0.000000 2.335260 4.844950 7.090265 3.605115 4.659261 1.403825 4.223811 5.962036 5.612543 6.360475 2.460316 0.000000 3.710946 5.800986 7.478839 4.281582 5.330481 2.394574 4.430126 6.327556 5.578021 6.432702 1.398792 2.813316 0.000000 3.621058 6.064205 8.277169 4.781631 5.870730 2.397583 5.227883 7.134110 6.600918 7.446477 2.816065 1.394504 2.427278 0.000000 4.156688 6.472159 8.449210 5.054759 6.151870 2.763590 5.314622 7.292469 6.588767 7.480197 2.429740 2.427747 1.398084 1.401617 0.000000 2.733904 4.615099 5.267403 2.159766 3.425304 2.881508 1.087989 3.902106 2.170412 3.426950 2.948085 3.898281 4.001613 4.736597 4.781065 0.000000 4.611818 5.266960 4.517732 3.395432 3.892860 5.111741 2.154274 3.402809 1.090949 2.153066 4.941567 6.291291 6.036424 7.168808 7.060870 2.496523 0.000000 5.277610 4.528799 2.577448 3.887501 3.423941 6.163801 3.429576 2.152817 2.174932 1.089106 6.112046 7.442964 7.392168 8.509366 8.490143 4.334886 2.499056 0.000000 2.757973 4.247128 5.444087 2.646418 3.523469 2.171081 2.753169 4.300387 3.682318 4.367025 1.087491 3.444802 2.167902 3.903511 3.418698 2.765007 4.274093 5.295123 0.000000 2.518423 4.850780 7.205382 3.868090 4.805102 2.164789 4.599428 6.140089 5.964403 6.630673 3.435662 1.087377 3.900396 2.175169 3.424597 4.350774 6.685815 7.713224 4.329879 0.000000 4.613634 6.474225 7.904830 4.970904 5.944495 3.386220 4.963275 6.791442 5.941464 6.788855 2.154883 3.903612 1.090316 3.414581 2.160082 4.542499 6.289824 7.662813 2.492173 4.990712 0.000000 4.486679 6.892030 9.212700 5.725275 6.790862 3.391089 6.191264 8.089728 7.579298 8.432592 3.906320 2.153120 3.413402 1.090284 2.162314 5.660893 8.132298 9.502901 4.993774 2.508609 4.312069 0.000000 5.243948 7.519464 9.483850 6.125434 7.216900 3.851473 6.319181 8.334603 7.558893 8.483659 3.413232 3.409871 2.158217 2.159612 1.087884 5.725211 7.961559 9.470708 4.315621 4.322945 2.486111 2.485456 0.000000 2.282843 1.001017 3.754083 2.517236 1.955157 3.327357 3.907026 3.223611 4.646641 4.394195 4.088952 4.073895 5.298535 5.282999 5.802258 4.620799 5.723639 5.341086 4.068884 4.026060 6.068577 6.047204 6.837527 0.000000 4.743615 2.275845 1.001597 3.880316 2.488725 5.894166 4.654434 1.960166 4.375234 3.219373 6.214405 6.983832 7.553761 8.186243 8.438085 5.725963 5.331184 3.561702 5.638823 7.030552 8.038889 9.075005 9.473468 3.262687 0.000000 1.5192586 0.3257308 0.2956799 -9.96799 -9.96661 -9.91451 -9.91326 -9.91269 -9.91037 -9.90707 -9.90464 -9.90398 -9.89941 -1.01469 -0.99396 -0.97237 -0.79611 -0.78016 -0.70591 -0.69250 -0.67950 -0.66653 -0.59897 -0.57360 -0.56446 -0.54523 -0.51504 -0.50001 -0.48210 -0.45181 -0.43400 -0.42819 -0.41955 -0.40446 -0.39305 -0.38615 -0.37455 -0.35861 -0.35258 -0.33943 -0.32892 -0.32481 -0.32024 -0.31381 -0.30566 -0.30373 -0.28271 -0.23962 -0.22559 -0.19590 -0.18741 -0.04700 -0.04107 -0.02380 -0.02076 0.01130 0.06734 0.08480 0.09081 0.09705 0.11391 0.12956 0.13472 0.13600 0.14157 0.14600 0.15236 0.15763 0.16873 0.18863 0.19887 0.21294 0.22109 0.23164 0.24241 0.25143 0.26215 0.27305 0.27424 0.28563 0.29237 0.30896 0.32398 0.32889 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192.12659999999994 AuxInfo=1/0/N:15,13,14,9,11,12,10,7,6,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s3s5;s7;s8s9;s6;s6;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753026 0.000000 4.806850 2.749432 0.000000 1.425457 2.473703 3.722715 0.000000 2.374042 1.405810 2.435552 1.409203 0.000000 1.424457 3.967321 5.999178 2.476012 3.593022 0.000000 2.517112 3.757180 4.242206 1.410694 2.453463 3.111915 0.000000 3.694376 2.405054 1.397559 2.448170 1.416226 4.836567 2.844689 0.000000 3.772654 4.213251 3.722286 2.427026 2.808542 4.478809 1.414546 2.440136 0.000000 4.239490 3.702510 2.435947 2.821594 2.443641 5.194948 2.466481 1.409626 1.414912 0.000000 2.493851 4.597249 6.262764 2.971848 4.052637 1.413198 3.244492 5.081308 4.451594 5.246085 0.000000 2.398679 4.912586 7.182882 3.689818 4.754699 1.411595 4.311091 6.067029 5.717141 6.471346 2.463452 0.000000 3.761298 5.924974 7.642225 4.371450 5.460046 2.432004 4.512427 6.474993 5.690010 6.573289 1.413290 2.828285 0.000000 3.700828 6.170360 8.406874 4.885605 5.995962 2.434230 5.327627 7.268793 6.721042 7.580967 2.835063 1.411876 2.444947 0.000000 4.236953 6.607301 8.614169 5.165987 6.296381 2.815696 5.416327 7.449688 6.715378 7.631136 2.457836 2.453692 1.414204 1.415187 0.000000 2.792992 4.647422 5.335637 2.178153 3.443125 2.951655 1.093566 3.938160 2.191208 3.460961 2.998739 3.981297 4.054173 4.824335 4.859690 0.000000 4.676654 5.307556 4.603998 3.419492 3.903016 5.210988 2.171591 3.428647 1.094497 2.172052 5.046301 6.397133 6.141795 7.286687 7.181162 2.517989 0.000000 5.331397 4.564851 2.655888 3.914824 3.427901 6.274699 3.463351 2.160945 2.195488 1.093341 6.251921 7.558954 7.542907 8.650163 8.649463 4.375030 2.524882 0.000000 2.757963 4.338854 5.596429 2.703390 3.625422 2.183508 2.818294 4.433239 3.787130 4.500070 1.094091 3.453631 2.184588 3.929118 3.451149 2.793995 4.374274 5.439138 0.000000 2.581379 4.892066 7.270110 3.946215 4.883362 2.167530 4.686457 6.227365 6.065750 6.730137 3.444500 1.094195 3.922214 2.193687 3.454811 4.442150 6.792213 7.816838 4.343130 0.000000 4.655639 6.602740 8.078760 5.050477 6.070770 3.423688 5.032832 6.939044 6.043757 6.926455 2.169775 3.923861 1.095590 3.439660 2.180074 4.577822 6.384329 7.813285 2.505902 5.017744 0.000000 4.568163 6.992045 9.332354 5.827553 6.911660 3.426058 6.290291 8.218560 7.697444 8.562568 3.930477 2.171005 3.439795 1.095420 2.181521 5.751705 8.249586 9.638776 5.024524 2.524515 4.348401 0.000000 5.331589 7.667927 9.661383 6.241783 7.370258 3.910627 6.422825 8.500555 7.687836 8.640436 3.448547 3.445532 2.180990 2.182213 1.094932 5.803887 8.082703 9.636638 4.354863 4.363146 2.513876 2.516372 0.000000 2.238060 0.992298 3.732670 2.508116 1.966916 3.361449 3.910472 3.233978 4.659334 4.406915 4.170194 4.127514 5.416354 5.383119 5.934178 4.628087 5.739271 5.357424 4.140871 4.046730 6.192734 6.142337 6.985768 0.000000 4.688480 2.213414 0.993455 3.848848 2.445542 5.910934 4.657461 1.961715 4.401740 3.251968 6.287231 7.002904 7.652009 8.244991 8.535870 5.731127 5.371221 3.618826 5.724368 7.019968 8.152200 9.123337 9.585897 3.193113 0.000000 1.5019946 0.3146428 0.2845108 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5565 LenP2D= 18955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.86D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.811397154079 -687.848523630587 -0.037126476508 -687.999430945833 -0.150907315246 -688.022350842327 -0.022919896493 -688.052343626937 -0.029992784610 -688.054345647272 -0.002002020335 -688.054406790432 -0.000061143161 -688.054444144027 -0.000037353595 -688.054454626433 -0.000010482406 -688.054454726976 -0.000000100543 -688.054454906984 -0.000000180008 -688.054454993777 -0.000000086793 -688.054455005772 -0.000000011995 -688.054455005876 -0.000000000104 -688.054455005920 -0.000000000043 -688.054455005923 -0.000000000004 -688.054455006 16 6.853464074354e+02 -3.445608988550e+03 1.152607436577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01609220e+00 -1.37741596e-01 7.54625452e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003662935 -0.007256331 -0.006093092 -0.011004916 -0.021857632 -0.008248190 0.015753900 -0.027397555 -0.003104845 0.011184390 -0.001496795 0.000281128 0.009366065 0.017864368 0.006144344 -0.004125791 -0.004228586 -0.012599844 -0.006561738 0.004184670 -0.001833849 -0.009758061 0.010320637 0.001040761 0.001289376 0.012177916 0.004510454 0.003467669 0.001454320 0.001061193 0.005021034 0.000464481 0.004077938 -0.001398384 0.000375375 0.001341799 -0.001773028 0.002347932 0.009820616 -0.010298977 -0.001426454 -0.006519579 -0.010853707 0.000776905 0.003910165 -0.002978584 0.002393102 -0.000751153 -0.000028733 0.002577727 0.000617925 0.002855802 -0.000245219 0.000599605 0.003416867 0.000398486 0.001892272 0.002078428 -0.000798268 -0.003520334 -0.000341428 0.000608502 0.003483522 -0.003084191 -0.000389301 -0.002003721 -0.004561253 0.000390937 0.001994194 0.007599062 0.001329185 0.001543052 0.001073262 0.007431600 0.002355640 0.027397555 0.006995710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.060509227267 -688.060558058305 -0.000048831039 -688.060557778799 0.000000279507 -688.060558343262 -0.000000564463 -688.060558370785 -0.000000027524 -688.060558383981 -0.000000013196 -688.060558384315 -0.000000000334 -688.060558384343 -0.000000000028 -688.060558384357 -0.000000000014 -688.060558384 9 6.847263837042e+02 -3.421928383840e+03 1.141126159953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818328 -18.805980 -18.790508 -9.979793 -9.975013 -9.972278 -9.971312 -9.919804 -9.919481 -9.918008 -9.916867 -9.913740 -9.912299 -9.911829 -9.907175 -1.001552 -0.982702 -0.962356 -0.791806 -0.778108 -0.703058 -0.689310 -0.680081 -0.667061 -0.594609 -0.570629 -0.562791 -0.542789 -0.512255 -0.497878 -0.478891 -0.451453 -0.433737 -0.425813 -0.418883 -0.405085 -0.390563 -0.383897 -0.372168 -0.359520 -0.350782 -0.339387 -0.330435 -0.324912 -0.317275 -0.310700 -0.306396 -0.305061 -0.281287 -0.238840 -0.228131 -0.198738 -0.191270 -0.051317 -0.046260 -0.029950 -0.027341 0.007816 0.065205 0.081519 0.088222 0.090659 0.106606 0.123341 0.126141 0.131502 0.138184 0.142248 0.148045 0.149995 0.158272 0.172489 0.186455 0.209463 0.212697 0.228039 0.242070 0.244178 0.258087 0.266882 0.269236 0.278718 0.288496 0.307025 0.320797 0.328530 0.334436 0.340346 0.344623 0.352878 0.360342 0.360602 0.372597 0.374290 0.380002 0.388773 0.390355 0.395077 0.400554 0.407272 0.408844 0.419474 0.424040 0.436481 0.447581 0.462336 0.474654 0.496501 0.510003 0.519393 0.525584 0.535496 0.584173 0.591154 0.601511 0.611741 0.619631 0.622631 0.635273 0.656382 0.667999 0.690038 0.703698 0.715251 0.753198 0.760034 0.795240 0.847881 0.858466 0.891520 0.901684 0.913077 0.921681 0.930349 0.943613 0.958630 0.973725 0.986202 1.007411 1.036551 1.068938 1.080981 1.122774 1.126406 1.145206 1.170370 1.197585 1.240135 1.249311 1.313458 1.433730 1.476767 1.703619 1.746973 1.797876 22.239396 22.284440 22.509822 22.538286 22.545046 22.569433 22.618948 22.638043 22.641922 22.671298 22.756957 22.765573 41.507231 41.523344 41.561862 29.116036 29.117296 29.116996 15.957428 15.955871 15.954186 15.955786 15.956183 15.956277 15.954676 15.954708 15.956261 15.956257 15.955094 15.955053 2.464620 2.574135 2.696273 1.575624 1.597616 1.745551 1.624644 1.811582 1.778970 1.697305 1.685326 1.508031 1.644604 1.535683 1.685141 1.516690 1.479599 1.557387 1.455148 1.337831 1.284343 1.250640 1.309678 1.556060 1.689374 1.539491 1.632353 1.511641 1.923998 1.639722 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13225 0.85945 0.93417 0.91613 0.97128 1.25323 1.22580 0.18909 0.44942 0.42923 1.13226 0.85953 0.94103 0.90158 1.13443 1.05174 1.27925 0.35555 0.32181 0.49247 1.13230 0.85945 0.94833 0.89971 1.13677 1.03033 1.28909 0.39465 0.24249 0.50413 1.17437 0.81402 0.76490 0.30306 0.77812 0.92421 0.85376 -0.04274 -0.04325 0.18403 1.17430 0.81398 0.75991 0.34272 0.94714 0.76131 0.86904 0.11706 0.05759 0.20604 1.17449 0.81404 0.77669 0.31427 0.77046 0.82828 0.92251 -0.08523 0.19838 -0.07249 1.17431 0.81415 0.74637 0.52621 0.93082 0.88757 0.81944 0.12592 0.09040 0.24850 1.17440 0.81400 0.77217 0.30674 0.81038 0.89345 0.84613 0.04550 -0.05000 0.18061 1.17439 0.81419 0.75239 0.52107 0.89228 0.92829 0.78779 -0.05305 0.13381 0.23443 1.17433 0.81415 0.74825 0.54285 0.93549 0.88518 0.81064 0.13112 0.06729 0.24095 1.17434 0.81413 0.75105 0.52114 0.94128 0.79523 0.89528 0.11712 0.24863 0.09700 1.17435 0.81412 0.75060 0.54609 0.90631 0.79004 0.93050 0.03613 0.24607 0.19037 1.17443 0.81415 0.75681 0.52618 0.90704 0.75920 0.93302 -0.04296 0.24033 0.13753 1.17443 0.81417 0.75781 0.51657 0.92597 0.75859 0.91554 0.07598 0.23344 0.02140 1.17440 0.81420 0.75394 0.52966 0.93387 0.77271 0.90160 0.12604 0.23650 0.00734 0.51180 0.22292 0.51515 0.25523 0.51064 0.23577 0.51157 0.21598 0.51160 0.23125 0.51528 0.25444 0.51542 0.25304 0.51523 0.25294 0.46811 0.13753 0.47305 0.14252 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 O O O C C C C C C C C C C C C H H H H H H H H H H -0.360045 -0.469648 -0.437246 0.289526 -0.049091 0.358597 -0.363700 0.206621 -0.185602 -0.350253 -0.355217 -0.384581 -0.205717 -0.193901 -0.250253 0.265272 0.229621 0.253593 0.272447 0.257146 0.230278 0.231536 0.231827 0.394362 0.384429 0.00000 -1.15478588e+00 3.58543625e-02 7.57475772e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9352 0.0911 0.1925 2.9429 -87.5029 -82.3022 -84.2622 1.1444 -0.0916 5.0263 -2.8138 2.3869 0.4269 1.1444 -0.0916 5.0263 -107.7538 -2.9778 -9.7245 20.5557 3.8357 -5.5248 -24.4632 -3.9814 -5.0591 1.7171 -3965.1989 -572.3801 -389.3158 9.0876 4.2823 -29.8679 -68.1699 4.0376 -79.2163 -752.0894 -703.6605 -178.5004 24.7435 21.5848 -8.9829 0 -688.0605584 6.574E-9 1.636E-5 -2.0919902,1.7746303,0.3173598,0.850864,-0.0681151,3.7369038 C01 [X(C12H10O3)] -1.1547859 0.0358544 0.0757476 @ -0.000042264 0.000024115 0.000035127 0.000012278 -0.000001278 -0.000017640 0.000037019 -0.000007515 0.000003210 -0.000018084 0.000007351 -0.000020517 0.000013603 0.000009059 0.000006096 0.000079625 -0.000013123 -0.000001548 -0.000001820 -0.000010644 0.000005831 -0.000046101 0.000032031 0.000003715 0.000007032 -0.000008980 0.000000521 0.000004001 0.000003191 -0.000000359 -0.000001026 0.000001861 -0.000016424 -0.000032154 -0.000006480 0.000006526 -0.000018450 -0.000002917 -0.000015034 0.000017373 0.000002243 -0.000014383 0.000005837 -0.000007386 0.000019581 0.000003409 0.000003973 0.000000792 -0.000004809 0.000000251 0.000002095 -0.000001488 0.000001239 0.000002234 -0.000004153 -0.000005832 0.000005596 0.000002112 0.000000259 -0.000000510 0.000005475 -0.000003720 0.000000140 0.000000278 -0.000002138 0.000000863 -0.000000045 -0.000003697 -0.000003004 -0.000012762 -0.000004760 0.000003363 -0.000004887 -0.000007102 -0.000006271 192.12659999999994 AuxInfo=1/0/N:15,13,14,9,11,12,10,7,6,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s3s5;s7;s8s9;s6;s6;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000179618 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,13,14,9,11,12,10,7,6,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s3s5;s7;s8s9;s6;s6;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7080.inp" -scrdir="/scratch/" chk=000179618-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 000179618 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000074 0.000025 0.045291 0.019802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.037192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.0152671318 170 400 170 53 53 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 25 25 25 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 0 192.12659999999994 AuxInfo=1/0/N:15,13,14,9,11,12,10,7,6,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s3s5;s7;s8s9;s6;s6;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753026 0.000000 4.806850 2.749432 0.000000 1.425456 2.473703 3.722716 0.000000 2.374042 1.405810 2.435552 1.409204 0.000000 1.424458 3.967321 5.999178 2.476012 3.593023 0.000000 2.517111 3.757180 4.242206 1.410694 2.453463 3.111915 0.000000 3.694376 2.405054 1.397559 2.448171 1.416227 4.836567 2.844689 0.000000 3.772654 4.213252 3.722286 2.427026 2.808542 4.478810 1.414546 2.440135 0.000000 4.239490 3.702511 2.435947 2.821595 2.443641 5.194949 2.466482 1.409626 1.414912 0.000000 2.493851 4.597249 6.262763 2.971847 4.052636 1.413198 3.244492 5.081308 4.451594 5.246085 0.000000 2.398680 4.912586 7.182882 3.689818 4.754699 1.411594 4.311092 6.067030 5.717142 6.471347 2.463452 0.000000 3.761298 5.924975 7.642225 4.371450 5.460046 2.432004 4.512428 6.474993 5.690011 6.573289 1.413291 2.828285 0.000000 3.700828 6.170360 8.406873 4.885604 5.995962 2.434230 5.327626 7.268793 6.721042 7.580967 2.835063 1.411876 2.444946 0.000000 4.236953 6.607301 8.614169 5.165987 6.296381 2.815695 5.416327 7.449688 6.715379 7.631136 2.457837 2.453692 1.414204 1.415186 0.000000 2.792992 4.647422 5.335637 2.178153 3.443124 2.951655 1.093566 3.938161 2.191209 3.460961 2.998739 3.981298 4.054173 4.824334 4.859691 0.000000 4.676653 5.307556 4.603998 3.419493 3.903016 5.210988 2.171591 3.428647 1.094496 2.172052 5.046301 6.397133 6.141795 7.286686 7.181162 2.517989 0.000000 5.331396 4.564850 2.655888 3.914824 3.427901 6.274699 3.463351 2.160944 2.195487 1.093340 6.251920 7.558954 7.542907 8.650162 8.649463 4.375029 2.524881 0.000000 2.757963 4.338854 5.596429 2.703390 3.625422 2.183508 2.818293 4.433239 3.787130 4.500070 1.094092 3.453632 2.184589 3.929118 3.451150 2.793995 4.374274 5.439137 0.000000 2.581379 4.892066 7.270109 3.946214 4.883361 2.167530 4.686458 6.227365 6.065750 6.730137 3.444500 1.094195 3.922215 2.193688 3.454811 4.442150 6.792212 7.816837 4.343131 0.000000 4.655639 6.602740 8.078760 5.050477 6.070770 3.423687 5.032831 6.939044 6.043756 6.926454 2.169775 3.923861 1.095590 3.439660 2.180075 4.577822 6.384328 7.813284 2.505902 5.017744 0.000000 4.568163 6.992044 9.332353 5.827552 6.911660 3.426058 6.290292 8.218560 7.697445 8.562568 3.930477 2.171004 3.439795 1.095420 2.181521 5.751705 8.249586 9.638776 5.024524 2.524516 4.348401 0.000000 5.331589 7.667927 9.661383 6.241782 7.370258 3.910627 6.422825 8.500555 7.687836 8.640437 3.448547 3.445533 2.180990 2.182214 1.094932 5.803887 8.082703 9.636638 4.354863 4.363147 2.513876 2.516373 0.000000 2.238060 0.992298 3.732670 2.508117 1.966917 3.361449 3.910472 3.233979 4.659335 4.406915 4.170194 4.127514 5.416355 5.383119 5.934177 4.628087 5.739272 5.357424 4.140872 4.046729 6.192735 6.142336 6.985768 0.000000 4.688480 2.213414 0.993455 3.848849 2.445543 5.910935 4.657462 1.961716 4.401740 3.251969 6.287231 7.002904 7.652010 8.244991 8.535870 5.731127 5.371221 3.618826 5.724368 7.019968 8.152200 9.123337 9.585898 3.193114 0.000000 C12H10O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,13,14,9,11,12,10,7,6,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s3s5;s7;s8s9;s6;s6;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5019945 0.3146428 0.2845108 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= 6105 NPrTT= 31720 LenC2= 5565 LenP2D= 18955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.86D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.832916636997 -687.859745021356 -0.026828384360 -688.007806745174 -0.148061723818 -688.029472006925 -0.021665261751 -688.058301835032 -0.028829828107 -688.060493455497 -0.002191620465 -688.060553427039 -0.000059971542 -688.060584754551 -0.000031327512 -688.060586323640 -0.000001569088 -688.060567405668 0.000018917972 -688.060567528993 -0.000000123325 -688.060567531041 -0.000000002048 -688.060567599311 -0.000000068271 -688.060567601612 -0.000000002301 -688.060567601677 -0.000000000065 -688.060567601692 -0.000000000015 -688.060567601691 0.000000000001 -688.060567602 17 6.847264244935e+02 -3.421928478026e+03 1.141126218799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 4.07D+02 1.09D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 7.26D+01 1.71D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 4.45D-01 8.57D-02. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 2.90D-04 1.35D-03. 59 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 7.10D-08 3.21D-05. 9 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 5.62D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 1.10D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 371 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.074 3.560 126.868 8.032 7.179 84.758 361.500 -1.699 267.803 28.012 21.938 157.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1145.200S Sat Oct 7 13:00:57 2017 -18.81834 -18.80599 -18.79050 -9.97979 -9.97501 -9.97227 -9.97131 -9.91980 -9.91948 -9.91801 -9.91686 -9.91374 -9.91230 -9.91182 -9.90718 -1.00155 -0.98270 -0.96236 -0.79181 -0.77811 -0.70306 -0.68931 -0.68008 -0.66706 -0.59461 -0.57063 -0.56279 -0.54279 -0.51226 -0.49788 -0.47889 -0.45145 -0.43374 -0.42581 -0.41888 -0.40508 -0.39056 -0.38390 -0.37217 -0.35952 -0.35078 -0.33939 -0.33043 -0.32491 -0.31727 -0.31070 -0.30639 -0.30506 -0.28129 -0.23885 -0.22813 -0.19874 -0.19126 -0.05131 -0.04626 -0.02994 -0.02734 0.00780 0.06521 0.08152 0.08823 0.09066 0.10661 0.12334 0.12614 0.13151 0.13819 0.14224 0.14805 0.14999 0.15828 0.17250 0.18645 0.20943 0.21269 0.22806 0.24205 0.24419 0.25809 0.26688 0.26924 0.27874 0.28852 0.30702 0.32078 0.32854 0.33444 0.34035 0.34463 0.35285 0.36031 0.36067 0.37257 0.37425 0.38007 0.38877 0.39040 0.39506 0.40057 0.40727 0.40883 0.41948 0.42403 0.43650 0.44755 0.46234 0.47464 0.49651 0.50998 0.51938 0.52559 0.53547 0.58417 0.59114 0.60149 0.61174 0.61962 0.62261 0.63519 0.65636 0.66799 0.69004 0.70370 0.71525 0.75319 0.76004 0.79525 0.84787 0.85847 0.89153 0.90167 0.91306 0.92168 0.93036 0.94360 0.95862 0.97373 0.98623 1.00736 1.03655 1.06896 1.08101 1.12280 1.12634 1.14524 1.17034 1.19762 1.24013 1.24929 1.31346 1.43370 1.47676 1.70360 1.74695 1.79784 22.23940 22.28444 22.50982 22.53829 22.54505 22.56943 22.61895 22.63805 22.64192 22.67130 22.75696 22.76557 41.50722 41.52335 41.56185 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 O O O C C C C C C C C C C C C H H H H H H H H H H -0.360010 -0.469594 -0.437262 0.289543 -0.049258 0.358525 -0.363613 0.206565 -0.185667 -0.350094 -0.355065 -0.384635 -0.205710 -0.193851 -0.250273 0.265274 0.229665 0.253542 0.272395 0.257115 0.230263 0.231511 0.231826 0.394383 0.384425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.360010 -0.075211 -0.052837 0.289543 -0.049258 0.358525 -0.098339 0.206565 0.043998 -0.096552 -0.082670 -0.127521 0.024553 0.037660 -0.018447 0.00000 -1.15574201e+00 5.53628743e-02 4.24490100e-02 2.05074418e+02 3.56041708e+00 1.26867624e+02 8.03176097e+00 7.17880646e+00 8.47576062e+01 -6.5445 0.0002 0.0004 0.0004 4.3912 10.2496 26.5127 42.9276 78.3267 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1821 42.9254 78.3215 153.2812 190.3547 242.8550 243.5387 275.1134 284.5318 320.0412 412.0586 454.3827 461.5285 476.0734 485.2897 519.0544 533.3920 541.2051 563.6923 607.4538 610.6245 683.0892 690.5780 707.7469 758.2294 765.0288 779.0456 820.3033 834.4192 866.4393 906.9969 944.6214 966.7155 969.3947 986.4399 988.2498 1020.4041 1051.7148 1079.0984 1145.1975 1154.8900 1166.7137 1172.3749 1181.9128 1193.2182 1227.0500 1248.5672 1309.8942 1342.5996 1384.5478 1416.3048 1442.3259 1469.4736 1472.2728 1490.4248 1596.0693 1605.3470 1618.0010 1625.5877 3133.0432 3142.2251 3147.5024 3158.2145 3166.3796 3168.8841 3175.3940 3182.4252 3529.3445 3546.0681 6.3598 4.1672 5.2612 7.8937 4.9714 4.2780 5.7296 5.3031 5.7052 5.8083 2.9248 1.5257 2.4466 1.1639 3.4003 4.2293 5.8849 4.1932 6.2977 6.0036 6.7324 5.4005 2.4614 3.2691 1.4903 1.7658 4.5517 6.3364 1.2535 1.3785 1.4082 1.2891 4.2232 1.3743 4.8747 1.3820 2.0520 1.9557 1.5018 1.5252 1.7000 1.2551 1.1511 1.3468 2.1155 2.4838 2.4202 1.3336 1.6155 8.8689 5.9947 2.3114 2.7988 2.3235 4.1857 6.3578 6.5174 6.8353 7.6279 1.0851 1.0892 1.0870 1.0929 1.0959 1.0933 1.1009 1.0982 1.0651 1.0649 0.0026 0.0045 0.0190 0.1093 0.1061 0.1487 0.2002 0.2365 0.2721 0.3505 0.2926 0.1856 0.3070 0.1554 0.4718 0.6713 0.9865 0.7236 1.1790 1.3052 1.4790 1.4847 0.6916 0.9648 0.5048 0.6089 1.6276 2.5121 0.5142 0.6097 0.6825 0.6777 2.3254 0.7609 2.7947 0.7952 1.2588 1.2745 1.0304 1.1785 1.3359 1.0066 0.9322 1.1085 1.7746 2.2034 2.2229 1.3482 1.7157 10.0169 7.0849 2.8331 3.5608 2.9673 5.4782 9.5425 9.8960 10.5430 11.8762 6.2753 6.3364 6.3444 6.4224 6.4737 6.4685 6.5401 6.5528 7.8171 7.8897 0.7271 0.1318 0.1221 0.5664 3.4771 0.8007 2.2217 8.5048 7.2518 14.0361 0.3983 187.4574 102.9283 28.1874 6.9515 4.0484 11.0089 0.8523 1.4176 12.3872 4.9152 10.1535 29.4360 2.2722 120.9612 34.1702 16.2955 18.0871 0.8558 0.3492 5.6009 1.2176 96.3943 2.0686 0.3569 0.6101 21.6942 43.7602 12.7983 233.9331 46.6971 122.5462 62.0778 13.9115 197.4042 85.7049 114.8543 1.9259 112.9301 3.2492 2.2351 2.5074 140.9132 73.7050 76.8264 36.9882 113.3535 10.5868 44.8651 1.3263 10.7992 8.4488 25.2381 12.2420 3.4156 9.1974 6.0986 75.1943 77.2867 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.07 0.27 0.12 -0.04 -0.02 0.13 0.00 -0.25 -0.01 -0.03 0.17 0.06 -0.03 0.02 -0.02 -0.01 0.11 -0.07 -0.02 0.20 0.07 -0.01 -0.10 -0.06 0.00 0.08 0.01 0.00 -0.07 -0.11 0.03 0.05 0.03 -0.02 0.02 -0.14 0.09 -0.11 0.00 0.04 -0.13 -0.08 0.09 -0.20 -0.11 -0.02 0.31 -0.11 0.01 0.11 0.01 0.02 -0.16 -0.15 0.03 0.12 0.09 -0.06 0.07 -0.20 0.13 -0.16 0.04 0.04 -0.20 -0.11 0.13 -0.32 0.11 -0.05 0.09 0.17 -0.01 -0.25 0.00 -0.09 0.03 0.05 0.01 0.10 0.01 0.09 0.04 -0.01 -0.06 -0.01 0.01 -0.01 0.03 0.01 -0.04 0.01 -0.05 -0.07 -0.07 -0.01 0.04 0.00 -0.07 -0.03 -0.10 -0.05 0.02 -0.07 0.04 -0.18 0.14 -0.01 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