Gaussian 09 GINC-KIMIK2033 CBGUSER 000252010 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,9,10,8,12,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s4;s3;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26364.inp" -scrdir="/scratch/" chk=000252010.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252010 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 R29 1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 11 15 3 5 16 17 4 8 6 7 6 9 10 11 18 12 19 13 20 14 21 12 22 14 23 24 25 26 27 1.3798 1.447 1.5113 1.512 1.1062 1.1062 1.4268 1.3885 1.4709 1.3889 1.4292 1.3854 1.3878 1.4073 1.0826 1.3992 1.0883 1.4067 1.0864 1.4057 1.0871 1.4073 1.0871 1.3958 1.0892 1.0884 1.098 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 3 3 3 5 5 16 2 2 4 3 3 6 2 2 6 4 4 5 4 4 11 3 3 12 5 5 13 6 6 14 1 1 7 8 8 11 9 9 14 10 10 13 1 1 1 25 25 26 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 16 17 16 17 17 4 8 8 6 7 7 6 9 9 5 10 10 11 18 18 12 19 19 13 20 20 14 21 21 7 12 12 11 22 22 14 23 23 13 24 24 25 26 27 26 27 27 117.9229 102.921 111.8454 111.8399 111.7892 111.7837 106.7718 110.3387 128.9814 120.6799 108.2837 121.2858 130.4305 110.2652 129.0532 120.6816 108.1914 131.2255 120.5831 116.8228 121.0042 122.173 119.0258 121.013 119.9612 118.3622 121.2462 120.3916 118.4722 120.9696 120.5582 124.9294 112.3453 122.7252 119.4604 121.2072 119.3324 121.0616 119.2177 119.7207 120.8394 119.3738 119.7869 101.7017 110.3538 110.3566 110.9981 110.9973 111.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 15 15 11 11 11 5 5 16 16 17 17 3 3 16 16 17 17 2 2 8 8 2 2 4 4 3 3 7 7 3 3 6 6 2 2 9 9 2 2 6 6 4 4 5 5 4 4 18 18 3 3 19 19 5 5 20 20 6 6 21 21 1 1 7 7 9 9 23 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 15 15 15 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 8 8 8 8 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 7 12 25 26 27 4 8 4 8 4 8 6 9 6 9 6 9 6 7 6 7 12 19 12 19 5 10 5 10 11 18 11 18 4 10 4 10 13 20 13 20 14 21 14 21 1 12 1 12 11 22 11 22 14 23 14 23 13 24 13 24 8 22 8 22 10 24 10 24 -0.0063 179.9945 -179.9879 62.1626 -62.1382 -0.0039 179.9997 -120.1542 59.8494 120.1371 -59.8593 0.0041 -179.9997 120.1931 -59.8108 -120.1756 59.8206 0.0024 -179.9947 179.9991 0.002 179.996 -0.003 0.0 -179.999 0.0003 -179.9975 179.9971 -0.0007 -0.0024 179.9955 -179.9988 -0.0008 -0.0029 179.9952 -179.9994 -0.0013 -179.9977 0.0021 -0.0019 179.998 -179.9991 0.002 0.0033 -179.9956 -179.9982 0.001 0.0039 -179.997 -0.0014 179.9975 179.9976 -0.0035 0.003 -179.9972 -179.9968 0.003 -0.0022 179.9972 179.9968 -0.0038 -179.9998 0.0013 0.0009 -179.9979 -0.001 179.9996 179.9992 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6061 LenP2D= 20777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.39D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00892 0.01070 0.01314 0.01493 0.01574 0.01698 0.01819 0.01959 0.01988 0.02029 0.02049 0.02050 0.02082 0.02084 0.02121 0.02137 0.02159 0.02160 0.02175 0.02179 0.04886 0.07087 0.08493 0.09302 0.09778 0.10601 0.14296 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16108 0.16811 0.21685 0.22061 0.22611 0.23211 0.23778 0.24109 0.24601 0.24995 0.25431 0.29711 0.30465 0.31246 0.32995 0.33009 0.33859 0.33960 0.34410 0.34866 0.34893 0.34983 0.35023 0.35118 0.35143 0.35214 0.35336 0.35882 0.37337 0.39293 0.40642 0.41733 0.43039 0.43423 0.44480 0.45176 0.46429 0.46756 0.47348 0.50138 0.52242 RFO step: Lambda=-1.42582212D-06. 1 2 0.00098157 0.00000077 0.00000061 0.00000007 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 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.65693 2.76545 2.87992 2.88232 2.09420 2.09420 2.69282 2.66117 2.78914 2.67172 2.70160 2.65563 2.66922 2.67768 2.06774 2.66604 2.07110 2.68062 2.07193 2.67314 2.07150 2.68576 2.06784 2.67803 2.07092 2.07102 2.07867 2.09368 2.09368 2.05102 1.79424 1.95664 1.95661 1.94996 1.94994 1.85891 1.92298 2.26852 2.09168 1.89464 2.11795 2.27060 1.91918 2.26150 2.10250 1.89373 2.28673 2.10273 2.06050 2.10329 2.11939 2.08597 2.11109 2.08613 2.07746 2.10955 2.09617 2.07458 2.11176 2.09684 2.17131 2.00138 2.11049 2.09978 2.12065 2.06275 2.10372 2.09054 2.08892 2.10538 2.09026 2.08755 1.83481 1.94384 1.94383 1.91418 1.91418 1.91159 -0.00007 3.14152 -3.14153 1.06985 -1.06972 -0.00002 3.14158 -2.09673 1.04487 2.09666 -1.04493 0.00001 -3.14158 2.10133 -1.04026 -2.10126 1.04033 0.00001 -3.14159 -3.14158 0.00000 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00023 0.00005 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00008 0.00012 0.00021 -0.00011 0.00019 0.00018 -0.00036 -0.00001 0.00013 -0.00004 -0.00008 -0.00005 -0.00008 -0.00004 0.00018 -0.00008 0.00015 -0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00025 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00009 -0.00005 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00005 -0.00010 0.00001 0.00009 -0.00009 0.00000 0.00009 -0.00002 -0.00005 0.00007 0.00003 -0.00007 0.00005 -0.00023 0.00010 0.00013 -0.00001 0.00006 -0.00005 0.00000 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00019 0.00004 0.00004 -0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00000 -0.00003 0.00003 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 0.00000 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 0.00018 -0.00011 0.00000 0.00003 -0.00001 -0.00001 -0.00007 0.00001 -0.00008 -0.00001 -0.00013 0.00002 0.00004 -0.00008 -0.00002 -0.00014 0.00000 -0.00016 0.00001 -0.00015 -0.00001 -0.00003 0.00002 0.00008 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00005 -0.00009 0.00014 -0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00005 0.00019 -0.00020 0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00004 -0.00006 -0.00003 0.00001 0.00001 0.00005 0.00005 -0.00009 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 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 0.00000 0.00000 0.00073 0.00005 0.00007 0.00006 -0.00008 -0.00008 0.00002 0.00023 0.00029 0.00047 -0.00043 0.00046 0.00045 -0.00095 -0.00005 0.00018 -0.00011 -0.00033 -0.00013 -0.00033 -0.00013 0.00039 -0.00021 0.00044 -0.00005 -0.00003 -0.00001 -0.00011 -0.00011 -0.00106 0.00015 -0.00003 -0.00002 -0.00015 -0.00014 0.00017 -0.00012 0.00018 -0.00006 -0.00011 0.00044 -0.00032 -0.00011 -0.00010 0.00021 0.00019 0.00001 -0.00020 -0.00056 -0.00007 0.00063 -0.00035 -0.00010 0.00045 -0.00009 -0.00039 0.00048 0.00009 -0.00048 0.00039 -0.00076 0.00024 0.00052 0.00002 0.00034 -0.00036 -0.00004 0.00066 -0.00062 0.00002 0.00063 -0.00065 0.00129 0.00025 0.00025 -0.00044 -0.00044 -0.00085 0.00002 0.00002 -0.00002 -0.00038 0.00035 0.00001 0.00001 0.00011 0.00011 -0.00008 -0.00008 -0.00001 -0.00001 -0.00003 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00091 -0.00005 0.00008 0.00009 -0.00009 -0.00009 -0.00005 0.00024 0.00021 0.00046 -0.00056 0.00048 0.00048 -0.00103 -0.00007 0.00003 -0.00011 -0.00048 -0.00013 -0.00048 -0.00014 0.00035 -0.00020 0.00052 -0.00007 -0.00003 -0.00001 -0.00009 -0.00009 -0.00110 0.00010 -0.00001 0.00000 -0.00016 -0.00015 0.00021 -0.00012 0.00020 -0.00009 -0.00009 0.00048 -0.00039 -0.00009 -0.00013 0.00022 0.00021 -0.00002 -0.00019 -0.00061 -0.00016 0.00077 -0.00037 -0.00004 0.00042 -0.00009 -0.00042 0.00051 0.00006 -0.00051 0.00044 -0.00057 0.00004 0.00052 0.00007 0.00030 -0.00036 -0.00005 0.00070 -0.00065 0.00005 0.00067 -0.00072 0.00125 0.00027 0.00027 -0.00039 -0.00039 -0.00094 0.00003 0.00002 -0.00002 -0.00043 0.00040 0.00001 0.00001 0.00015 0.00015 -0.00011 -0.00011 -0.00001 -0.00001 -0.00004 -0.00004 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 0.00000 2.65784 2.76539 2.88000 2.88242 2.09411 2.09411 2.69276 2.66141 2.78935 2.67217 2.70105 2.65611 2.66970 2.67666 2.06767 2.66607 2.07099 2.68014 2.07180 2.67265 2.07136 2.68611 2.06764 2.67855 2.07085 2.07099 2.07866 2.09359 2.09359 2.04992 1.79434 1.95662 1.95662 1.94980 1.94979 1.85912 1.92286 2.26873 2.09160 1.89455 2.11843 2.27021 1.91909 2.26137 2.10273 1.89394 2.28671 2.10254 2.05989 2.10313 2.12016 2.08559 2.11104 2.08655 2.07737 2.10913 2.09668 2.07465 2.11125 2.09729 2.17075 2.00142 2.11101 2.09985 2.12095 2.06239 2.10367 2.09124 2.08828 2.10542 2.09094 2.08683 1.83606 1.94410 1.94410 1.91379 1.91379 1.91065 -0.00005 3.14155 -3.14155 1.06941 -1.06932 -0.00001 3.14159 -2.09658 1.04501 2.09655 -1.04504 0.00001 -3.14159 2.10129 -1.04031 -2.10126 1.04034 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000072 0.004881 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.437912e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 11 15 3 5 16 17 4 8 6 7 6 9 10 11 18 12 19 13 20 14 21 12 22 14 23 24 25 26 27 1.406 1.4634 1.524 1.5253 1.1082 1.1082 1.425 1.4082 1.4759 1.4138 1.4296 1.4053 1.4125 1.417 1.0942 1.4108 1.096 1.4185 1.0964 1.4146 1.0962 1.4212 1.0943 1.4172 1.0959 1.0959 1.1 1.1079 1.1079 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 3 3 3 5 5 16 2 2 4 3 3 6 2 2 6 4 4 5 4 4 11 3 3 12 5 5 13 6 6 14 1 1 7 8 8 11 9 9 14 10 10 13 1 1 1 25 25 26 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 16 17 16 17 17 4 8 8 6 7 7 6 9 9 5 10 10 11 18 18 12 19 19 13 20 20 14 21 21 7 12 12 11 22 22 14 23 23 13 24 24 25 26 27 26 27 27 117.5147 102.8027 112.107 112.1057 111.7244 111.7231 106.5077 110.1787 129.9767 119.8446 108.555 121.3495 130.0956 109.9609 129.5745 120.4645 108.5028 131.0199 120.4773 118.0581 120.5098 121.4321 119.517 120.9563 119.5266 119.0298 120.8683 120.1019 118.8648 120.9949 120.1403 124.4072 114.6707 120.9222 120.3086 121.5044 118.187 120.5344 119.7791 119.6865 120.6291 119.7633 119.6076 105.1269 111.3737 111.3735 109.6745 109.6747 109.526 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 15 15 11 11 11 5 5 16 16 17 17 3 3 16 16 17 17 2 2 8 8 2 2 4 4 3 3 7 7 3 3 6 6 2 2 9 9 2 2 6 6 4 4 5 5 4 4 18 18 3 3 19 19 5 5 20 20 6 6 21 21 1 1 7 7 9 9 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 11 11 15 15 15 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 8 8 8 8 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 7 12 25 26 27 4 8 4 8 4 8 6 9 6 9 6 9 6 7 6 7 12 19 12 19 5 10 5 10 11 18 11 18 4 10 4 10 13 20 13 20 14 21 14 21 1 12 1 12 11 22 11 22 14 23 14 23 13 24 13 24 8 22 8 22 10 24 10 -0.0042 179.9961 -179.9963 61.2977 -61.2903 -0.0009 179.9993 -120.1337 59.8665 120.1297 -59.8701 0.0009 -179.9992 120.3974 -59.6027 -120.3936 59.6063 0.0007 -179.9996 -179.9995 0.0002 179.9995 -0.0004 -0.0002 179.9998 -0.0001 179.9996 -179.9998 -0.0001 0.0 -179.9996 179.9997 0.0 -0.0005 179.9998 179.9996 -0.0001 -179.9998 0.0002 0.0001 -179.9999 -179.9995 0.0004 0.0001 180.0 -179.9999 -0.0003 -0.0002 179.9994 0.0 -179.9999 180.0 0.0 0.0 -179.9999 179.9999 0.0 0.0 180.0 -179.9999 0.0001 179.9999 -0.0002 0.0002 -179.9998 -0.0001 180.0 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,10,8,12,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s4;s3;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638509 0.000000 4.137334 1.511280 0.000000 3.687217 2.412148 1.426752 0.000000 6.019097 1.511955 2.364710 2.349189 0.000000 5.047261 2.413576 2.348628 1.470932 1.429151 0.000000 2.471419 3.731950 2.454160 1.388925 3.711111 2.596661 0.000000 3.617630 2.617639 1.388510 2.446471 3.732529 3.668137 2.856515 0.000000 7.352940 2.616276 3.729640 3.665787 1.385424 2.445917 4.976142 5.073484 0.000000 5.719231 3.728090 3.712126 2.603935 2.446816 1.387850 3.286339 4.982173 2.842210 0.000000 1.379793 4.260950 2.765108 2.381928 4.675697 3.809328 1.407297 2.423918 6.029396 4.664935 0.000000 2.315380 3.854953 2.402306 2.795403 4.707365 4.243540 2.470329 1.399210 6.091044 5.373772 1.407346 0.000000 7.818117 3.854241 4.699568 4.231677 2.397872 2.782928 5.351529 6.086537 1.406696 2.436360 6.591828 6.919344 0.000000 7.117023 4.281530 4.694219 3.827496 2.785117 2.400439 4.668539 6.050734 2.439933 1.405669 6.025100 6.622402 1.395819 0.000000 1.446986 6.498563 5.069715 4.250318 6.574210 5.380320 2.865879 4.840373 7.809160 5.711921 2.422290 3.657620 8.026399 7.107221 0.000000 6.181491 1.106162 2.179832 3.174010 2.179729 3.175241 4.424724 2.987564 2.985890 4.419697 4.834109 4.279990 4.281425 4.853641 7.106788 0.000000 6.181325 1.106189 2.179784 3.173865 2.179681 3.175093 4.424534 2.987546 2.985872 4.419509 4.833952 4.279908 4.281356 4.853498 7.106554 1.775789 0.000000 2.782095 4.567274 3.439942 2.156438 4.237763 2.906843 1.082608 3.939120 5.350776 3.119950 2.185185 3.456029 5.448800 4.518972 2.593147 5.278777 5.278543 0.000000 4.474592 2.910033 2.160927 3.439820 4.279064 4.508268 3.944838 1.088327 5.517309 5.871969 3.412336 2.159457 6.676870 6.825095 5.788019 3.029923 3.029986 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0.11808 0.20747 0.28714 1.17433 0.81401 0.74910 0.55098 0.92780 0.94770 0.76512 0.02961 0.20795 0.24377 1.17432 0.81401 0.74906 0.55523 0.93655 0.93636 0.76971 0.08954 0.17159 0.24249 1.17432 0.81401 0.74973 0.53337 0.92916 0.94053 0.77095 0.09949 0.14181 0.24568 1.17444 0.81394 0.77758 0.29515 0.81434 0.91998 0.81241 -0.00777 -0.12897 0.19915 1.17431 0.81409 0.74926 0.53845 0.94675 0.90339 0.79074 0.14877 0.06969 0.24843 1.17438 0.81413 0.75559 0.50895 0.94209 0.91646 0.76193 0.15634 -0.04082 0.24752 1.17438 0.81412 0.75478 0.51200 0.92023 0.93845 0.76199 0.00774 0.11596 0.24643 1.17432 0.81428 0.75150 0.67921 0.98187 0.69902 0.97223 0.22650 0.05673 0.18322 0.50642 0.25209 0.50641 0.25211 0.51990 0.22111 0.52010 0.23316 0.52076 0.23159 0.52080 0.23877 0.51458 0.22936 0.51946 0.25304 0.51971 0.25174 0.51428 0.24203 0.51741 0.26025 0.51741 0.26025 0.3576 -0.9205 -0.0005 0.9875 -82.2470 -71.5848 -92.4856 6.8686 0.0015 0.0023 -0.1412 10.5210 -10.3798 6.8686 0.0015 0.0023 29.9179 4.9660 -0.0522 -13.7716 -17.3977 -0.0203 -5.2910 4.4470 -0.0153 -0.0022 -3372.9933 -1026.0163 -113.7218 32.4020 0.0137 -28.9356 -0.0407 -0.0233 -0.0586 -643.4000 -665.7766 -213.5311 0.0039 -0.0087 2.2119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,10,8,12,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s4;s3;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.734622 0.000000 4.223256 1.523989 0.000000 3.751108 2.418950 1.424977 0.000000 6.097969 1.525260 2.383094 2.358285 0.000000 5.102524 2.420545 2.355317 1.475948 1.429626 0.000000 2.497223 3.764847 2.475014 1.413812 3.742604 2.620161 0.000000 3.691479 2.657691 1.408229 2.451720 3.773803 3.688414 2.861362 0.000000 7.442678 2.651863 3.769519 3.692125 1.405298 2.460872 5.021065 5.138894 0.000000 5.759699 3.760187 3.741554 2.628705 2.467256 1.412489 3.313618 5.020376 2.858536 0.000000 1.405989 4.329276 2.821860 2.427193 4.737770 3.853365 1.416970 2.456439 6.106449 4.707708 0.000000 2.380102 3.903848 2.435397 2.812462 4.753340 4.269073 2.469306 1.410809 6.157757 5.409080 1.421243 0.000000 7.901901 3.903004 4.751914 4.273932 2.433469 2.818497 5.405956 6.159541 1.418523 2.460075 6.671861 6.991329 0.000000 7.169435 4.329500 4.739273 3.862927 2.820470 2.434175 4.706893 6.109076 2.462354 1.414563 6.082270 6.675389 1.417154 0.000000 1.463413 6.570371 5.137992 4.297352 6.620768 5.407265 2.885616 4.907383 7.858131 5.712224 2.453458 3.723190 8.064275 7.111654 0.000000 6.286472 1.108201 2.195868 3.184247 2.192220 3.184147 4.461110 3.033947 3.019563 4.452716 4.907752 4.336221 4.328206 4.901982 7.187942 0.000000 6.286441 1.108204 2.195854 3.184211 2.192206 3.184111 4.461070 3.033948 3.019564 4.452678 4.907721 4.336208 4.328195 4.901955 7.187879 1.775992 0.000000 2.791258 4.600503 3.465806 2.183324 4.262786 2.925867 1.094198 3.955522 5.383076 3.130815 2.195940 3.467267 5.486749 4.537255 2.585486 5.315884 5.315841 0.000000 4.551406 2.959904 2.184509 3.452942 4.333429 4.539282 3.957259 1.095981 5.599843 5.923550 3.445915 2.171542 6.766566 6.900030 5.862765 3.088052 3.088076 5.051444 0.000000 8.267786 2.948891 4.323856 4.538563 2.181296 3.460338 5.921867 5.594998 1.096418 3.954921 6.893313 6.759006 2.185045 3.454403 8.794512 3.066570 3.066594 6.381057 5.863026 0.000000 5.391455 4.608622 4.278603 2.950810 3.466675 2.188938 3.147314 5.399206 3.954708 1.096191 4.556987 5.509491 3.452193 2.181702 5.085677 5.320861 5.320818 2.611759 6.398287 5.051073 0.000000 2.544323 4.833332 3.438322 3.906157 5.799160 5.362905 3.444063 2.191168 7.198618 6.494080 2.164837 1.094253 8.072742 7.768973 4.005209 5.166762 5.166755 4.351540 2.522841 7.745104 6.550362 0.000000 8.992607 4.818886 5.790609 5.368223 3.427346 3.914340 6.495715 7.193187 2.181127 3.448361 7.767699 8.069571 1.095884 2.178894 9.120829 5.141295 5.141292 6.537052 7.742194 2.512700 4.350736 9.146295 0.000000 7.835217 5.424335 5.772792 4.787415 3.916339 3.429442 5.451738 7.117379 3.450759 2.177437 6.860894 7.583238 2.178086 1.095938 7.594700 5.982098 5.982069 5.092925 7.947958 4.353041 2.509027 8.670144 2.501350 0.000000 2.047362 7.580688 6.113303 5.362482 7.700620 6.504295 3.958566 5.724528 8.951802 6.799158 3.330269 4.427024 9.162398 8.192491 1.099987 8.168469 8.168399 3.679274 6.598527 9.878145 6.135056 4.466177 10.216295 8.641210 0.000000 2.133280 6.546469 5.196536 4.226167 6.452932 5.186190 2.871796 5.142905 7.621419 5.353715 2.778052 4.095929 7.728939 6.718054 1.107928 7.076418 7.299931 2.378964 6.139315 8.589684 4.665940 4.507171 8.759950 7.139021 1.805019 0.000000 2.133278 6.546372 5.196447 4.226095 6.452854 5.186128 2.871746 5.142815 7.621348 5.353680 2.777997 4.095854 7.728886 6.718020 1.107927 7.299894 7.076241 2.378960 6.139221 8.589606 4.665930 4.507104 8.759901 7.139004 1.805021 1.809850 0.000000 1.3178037 0.3729061 0.2917445 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6054 LenP2D= 20690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.53D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.879510088402 -614.963264521311 -0.083754432909 -615.076749913594 -0.113485392283 -615.078340541276 -0.001590627682 -615.086556684992 -0.008216143716 -615.086950815346 -0.000394130354 -615.086964030812 -0.000013215466 -615.086972418647 -0.000008387836 -615.086952275169 0.000020143479 -615.086951940196 0.000000334972 -615.086952524668 -0.000000584472 -615.086952559923 -0.000000035255 -615.086952571674 -0.000000011751 -615.086952571965 -0.000000000292 -615.086952571988 -0.000000000023 -615.086952572004 -0.000000000016 -615.086952572 16 6.125902171734e+02 -3.218699611134e+03 1.097142165414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40678607e-01 -3.62165065e-01 -2.12140938e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011773428 -0.000541386 -0.000003855 0.000575088 0.003965485 -0.000012728 0.010423871 -0.005893700 0.000000534 0.014647742 0.012279471 -0.000002533 -0.009560413 0.000848082 -0.000000732 -0.007781588 0.016207278 0.000000422 -0.008899899 -0.003549399 -0.000001289 -0.005175936 0.006905892 0.000000439 0.005898692 0.001738566 0.000001297 0.001958819 -0.010756631 -0.000000857 -0.004358591 0.002735582 0.000002818 0.002956530 0.006763896 0.000003101 0.013441651 0.004134354 0.000000799 -0.001559010 -0.012373374 -0.000000435 -0.012556471 0.006212527 0.000003633 0.000744979 0.001210324 0.000667885 0.000743877 0.001205976 -0.000655554 -0.000496868 -0.007750545 0.000001344 -0.000240556 0.005147238 0.000001177 0.003628902 0.005354641 0.000001306 -0.002659418 -0.005561240 0.000001202 -0.004669863 -0.000334363 -0.000001498 0.004721145 -0.001048819 -0.000000885 0.002853204 -0.004356644 -0.000001443 -0.000118755 -0.008489375 -0.000000402 0.003627016 -0.007029510 0.005461938 0.003629280 -0.007024325 -0.005465684 0.016207278 0.005593365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.092633199704 -615.092653123989 -0.000019924285 -615.092650849146 0.000002274844 -615.092654068400 -0.000003219254 -615.092654137552 -0.000000069152 -615.092654149174 -0.000000011622 -615.092654152113 -0.000000002939 -615.092654152203 -0.000000000090 -615.092654152224 -0.000000000021 -615.092654152209 0.000000000015 -615.092654152 10 6.119316257167e+02 -3.200363490502e+03 1.088350990625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 V V V V V -18.789011 -9.961614 -9.949258 -9.910802 -9.910462 -9.909256 -9.906997 -9.904999 -9.904582 -9.904569 -9.904309 -9.904115 -9.903810 -9.903774 -9.899739 -0.964397 -0.805035 -0.764283 -0.724114 -0.692978 -0.673328 -0.659366 -0.633295 -0.609528 -0.570149 -0.525886 -0.521896 -0.516118 -0.473892 -0.451540 -0.434050 -0.410669 -0.409254 -0.406139 -0.396990 -0.396778 -0.377949 -0.374003 -0.366539 -0.353685 -0.331758 -0.323827 -0.317757 -0.311407 -0.298888 -0.293402 -0.275986 -0.275716 -0.244350 -0.220704 -0.202900 -0.182018 -0.059752 -0.038407 -0.019234 0.003608 0.045883 0.082325 0.084823 0.086889 0.097340 0.111650 0.127533 0.131774 0.137374 0.138863 0.144385 0.147013 0.169141 0.173639 0.182959 0.184055 0.195056 0.200042 0.213112 0.221371 0.221725 0.227616 0.233015 0.258871 0.264733 0.268557 0.276973 0.288502 0.292285 0.296655 0.307098 0.310640 0.314605 0.326390 0.336690 0.342772 0.353732 0.356247 0.371678 0.375166 0.379210 0.380923 0.384331 0.391190 0.391950 0.405154 0.416053 0.416363 0.423975 0.437451 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1S|2S 1.13233 0.85936 0.94526 0.90143 1.10953 1.00529 1.31436 0.33350 0.18218 0.48269 1.17421 0.81414 0.72003 0.68901 0.86353 0.90679 0.92894 0.18676 0.16016 0.24713 1.17435 0.81379 0.75048 0.42904 0.90591 0.90432 0.78401 -0.07544 -0.17186 0.21208 1.17435 0.81368 0.75216 0.47685 0.91318 0.91914 0.77485 -0.08081 -0.17489 0.21734 1.17440 0.81377 0.75471 0.42443 0.92941 0.89034 0.76086 -0.11867 -0.12488 0.20992 1.17436 0.81373 0.75388 0.45927 0.90376 0.92849 0.77589 -0.06205 -0.12872 0.22189 1.17426 0.81400 0.73919 0.56166 0.90067 0.93625 0.81464 0.11024 0.19958 0.29016 1.17436 0.81404 0.74860 0.56211 0.91632 0.94138 0.76333 0.03353 0.20225 0.24762 1.17436 0.81404 0.74851 0.56776 0.92620 0.92935 0.76570 0.09015 0.16132 0.24698 1.17436 0.81404 0.74939 0.54648 0.92208 0.92999 0.76650 0.09687 0.13766 0.24954 1.17448 0.81398 0.77509 0.31942 0.80655 0.90928 0.80849 -0.00343 -0.13236 0.20308 1.17435 0.81412 0.74913 0.54741 0.94178 0.89609 0.78672 0.14161 0.06447 0.25248 1.17442 0.81416 0.75531 0.52312 0.93575 0.90741 0.75766 0.15005 -0.03325 0.25169 1.17442 0.81414 0.75467 0.52437 0.91364 0.93101 0.75723 0.00392 0.11580 0.25028 1.17435 0.81432 0.74814 0.68610 0.97831 0.69338 0.96345 0.23163 0.05899 0.18784 0.50537 0.25238 0.50536 0.25238 0.51541 0.23422 0.51633 0.24206 0.51637 0.24301 0.51670 0.24915 0.51158 0.23925 0.51608 0.25940 0.51618 0.25929 0.51309 0.24251 0.51184 0.26788 0.51184 0.26788 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.265937 -0.690687 0.273318 0.214153 0.285721 0.159503 -0.540629 -0.403545 -0.424382 -0.386914 0.325433 -0.368150 -0.236332 -0.239486 -0.536503 0.242255 0.242254 0.250369 0.241606 0.240623 0.234151 0.249168 0.224519 0.224535 0.244397 0.220279 0.220280 0.00000 2.08123683e-01 -3.64058272e-01 -9.32483041e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5290 -0.9253 -0.0002 1.0659 -82.7715 -70.9119 -93.1078 6.9655 0.0015 0.0023 -0.5078 11.3518 -10.8441 6.9655 0.0015 0.0023 37.4805 1.4470 -0.0473 -15.1994 -19.3286 -0.0178 -4.6023 3.9134 -0.0130 -0.0013 -3442.7449 -1050.2467 -115.1459 32.9797 0.0043 -20.1280 -0.0412 -0.0243 -0.0560 -644.0658 -680.1043 -220.8490 0.0042 -0.0090 2.3882 0 -615.0926542 4.025E-9 1.352E-4 -0.3775098,8.4398029,-8.062293,5.1786527,0.0010819,0.0017217 C01 [X(C14H12O1)] 0.2081237 -0.3640583 -0.0000932 @ -0.000221722 -0.000082855 -0.000000806 0.000011886 0.000011759 -0.000001985 0.000085776 0.000024008 0.000000438 -0.000047342 0.000192772 0.000000122 -0.000178622 -0.000115915 0.000000476 0.000007877 0.000229996 0.000000167 -0.000566079 -0.000223407 -0.000000166 -0.000033297 0.000181439 -0.000000062 0.000299747 -0.000063966 -0.000000096 0.000228762 -0.000183581 -0.000000043 0.000615382 -0.000026144 0.000000480 -0.000145886 0.000153616 0.000000138 0.000072240 0.000276079 0.000000069 -0.000237157 -0.000186041 -0.000000092 0.000031233 0.000155648 0.000000351 -0.000001178 -0.000028259 -0.000007757 -0.000001045 -0.000027806 0.000008926 0.000032725 0.000013201 -0.000000092 0.000049775 -0.000031734 -0.000000059 -0.000077059 -0.000007819 -0.000000052 -0.000025633 0.000068247 -0.000000001 0.000050047 -0.000080404 0.000000016 -0.000018243 -0.000088697 -0.000000026 0.000073037 0.000043293 0.000000025 0.000035304 -0.000124678 0.000000075 -0.000020202 -0.000039378 -0.000067106 -0.000020326 -0.000039373 0.000067058 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,10,8,12,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s4;s3;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000252010 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,9,10,8,12,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s4;s3;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26763.inp" -scrdir="/scratch/" chk=000252010-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 000252010 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000669 0.000144 0.002594 0.001022 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.046888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.9882201373 174 408 174 52 52 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,10,8,12,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s4;s3;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.734622 0.000000 4.223257 1.523989 0.000000 3.751107 2.418950 1.424978 0.000000 6.097969 1.525260 2.383094 2.358285 0.000000 5.102524 2.420544 2.355316 1.475948 1.429626 0.000000 2.497223 3.764847 2.475014 1.413811 3.742604 2.620161 0.000000 3.691479 2.657691 1.408230 2.451721 3.773803 3.688414 2.861362 0.000000 7.442678 2.651863 3.769519 3.692126 1.405298 2.460872 5.021065 5.138894 0.000000 5.759699 3.760187 3.741555 2.628705 2.467256 1.412489 3.313618 5.020377 2.858537 0.000000 1.405989 4.329276 2.821860 2.427193 4.737770 3.853365 1.416970 2.456440 6.106449 4.707708 0.000000 2.380102 3.903848 2.435397 2.812461 4.753339 4.269073 2.469305 1.410809 6.157756 5.409079 1.421243 0.000000 7.901901 3.903004 4.751914 4.273933 2.433469 2.818497 5.405956 6.159541 1.418523 2.460075 6.671862 6.991329 0.000000 7.169435 4.329499 4.739273 3.862927 2.820470 2.434175 4.706893 6.109076 2.462354 1.414562 6.082269 6.675388 1.417154 0.000000 1.463412 6.570371 5.137993 4.297352 6.620768 5.407266 2.885617 4.907384 7.858132 5.712224 2.453457 3.723189 8.064276 7.111654 0.000000 6.286473 1.108202 2.195868 3.184247 2.192220 3.184147 4.461110 3.033948 3.019563 4.452716 4.907752 4.336221 4.328206 4.901982 7.187943 0.000000 6.286440 1.108204 2.195853 3.184211 2.192206 3.184111 4.461070 3.033948 3.019565 4.452679 4.907721 4.336208 4.328196 4.901955 7.187879 1.775992 0.000000 2.791258 4.600503 3.465807 2.183323 4.262786 2.925867 1.094198 3.955523 5.383077 3.130815 2.195940 3.467266 5.486750 4.537254 2.585486 5.315885 5.315841 0.000000 4.551405 2.959903 2.184508 3.452942 4.333429 4.539281 3.957259 1.095980 5.599842 5.923549 3.445915 2.171543 6.766565 6.900029 5.862764 3.088052 3.088076 5.051443 0.000000 8.267787 2.948892 4.323857 4.538563 2.181297 3.460338 5.921867 5.594999 1.096418 3.954921 6.893313 6.759006 2.185045 3.454403 8.794513 3.066570 3.066595 6.381057 5.863026 0.000000 5.391456 4.608622 4.278604 2.950811 3.466675 2.188939 3.147314 5.399207 3.954709 1.096191 4.556988 5.509491 3.452193 2.181702 5.085678 5.320862 5.320819 2.611760 6.398287 5.051073 0.000000 2.544323 4.833332 3.438322 3.906157 5.799160 5.362905 3.444063 2.191168 7.198618 6.494080 2.164837 1.094253 8.072743 7.768973 4.005209 5.166763 5.166755 4.351540 2.522841 7.745104 6.550363 0.000000 8.992607 4.818886 5.790609 5.368224 3.427346 3.914340 6.495715 7.193187 2.181127 3.448362 7.767699 8.069571 1.095884 2.178895 9.120829 5.141295 5.141292 6.537053 7.742193 2.512699 4.350736 9.146295 0.000000 7.835217 5.424335 5.772792 4.787415 3.916338 3.429442 5.451738 7.117379 3.450760 2.177437 6.860894 7.583238 2.178086 1.095938 7.594700 5.982098 5.982069 5.092925 7.947957 4.353041 2.509026 8.670144 2.501351 0.000000 2.047362 7.580687 6.113303 5.362481 7.700620 6.504295 3.958566 5.724528 8.951802 6.799158 3.330269 4.427024 9.162398 8.192490 1.099986 8.168469 8.168399 3.679274 6.598526 9.878145 6.135056 4.466176 10.216295 8.641209 0.000000 2.133280 6.546469 5.196537 4.226167 6.452932 5.186190 2.871797 5.142905 7.621420 5.353715 2.778052 4.095929 7.728939 6.718054 1.107928 7.076419 7.299931 2.378964 6.139315 8.589685 4.665941 4.507171 8.759951 7.139021 1.805019 0.000000 2.133278 6.546373 5.196447 4.226095 6.452854 5.186128 2.871747 5.142816 7.621348 5.353680 2.777997 4.095855 7.728887 6.718019 1.107928 7.299895 7.076242 2.378960 6.139221 8.589606 4.665930 4.507104 8.759901 7.139003 1.805021 1.809850 0.000000 C14H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,10,8,12,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s4;s3;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3178037 0.3729061 0.2917445 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= 6555 NPrTT= 33762 LenC2= 6054 LenP2D= 20690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.53D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.900600561088 -614.976708487676 -0.076107926588 -615.081661327201 -0.104952839525 -615.083797303993 -0.002135976791 -615.092056001265 -0.008258697272 -615.092546981423 -0.000490980158 -615.092561538673 -0.000014557250 -615.092571341234 -0.000009802561 -615.092657142005 -0.000085800771 -615.092656871265 0.000000270740 -615.092657438917 -0.000000567652 -615.092657524571 -0.000000085653 -615.092657540656 -0.000000016085 -615.092657541053 -0.000000000397 -615.092657541082 -0.000000000029 -615.092657541100 -0.000000000018 -615.092657541 16 6.119316023697e+02 -3.200363350095e+03 1.088350870047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 5.79D+02 1.40D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 1.04D+02 2.22D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 7.20D-01 7.51D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 3.45D-04 1.96D-03. 58 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 3.23D-08 1.75D-05. 10 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 4.37D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.63D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.648 7.266 168.988 0.002 -0.010 68.250 443.019 18.643 357.005 0.003 -0.025 105.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1344.200S Thu Feb 8 07:39:13 2018 -18.78901 -9.96162 -9.94926 -9.91080 -9.91047 -9.90926 -9.90700 -9.90500 -9.90458 -9.90457 -9.90431 -9.90412 -9.90381 -9.90378 -9.89974 -0.96440 -0.80504 -0.76428 -0.72412 -0.69298 -0.67333 -0.65937 -0.63330 -0.60953 -0.57015 -0.52589 -0.52189 -0.51612 -0.47389 -0.45154 -0.43405 -0.41067 -0.40926 -0.40614 -0.39699 -0.39678 -0.37795 -0.37400 -0.36654 -0.35369 -0.33176 -0.32383 -0.31776 -0.31141 -0.29889 -0.29340 -0.27599 -0.27572 -0.24435 -0.22071 -0.20290 -0.18202 -0.05975 -0.03841 -0.01923 0.00361 0.04588 0.08232 0.08482 0.08689 0.09734 0.11165 0.12753 0.13177 0.13737 0.13886 0.14439 0.14702 0.16914 0.17364 0.18296 0.18405 0.19505 0.20004 0.21311 0.22137 0.22172 0.22761 0.23301 0.25887 0.26473 0.26855 0.27697 0.28849 0.29226 0.29666 0.30709 0.31064 0.31461 0.32640 0.33668 0.34276 0.35372 0.35625 0.37168 0.37517 0.37921 0.38092 0.38433 0.39120 0.39195 0.40514 0.41603 0.41639 0.42398 0.43745 0.44902 0.45575 0.46737 0.46844 0.48592 0.49531 0.50451 0.53114 0.53130 0.53488 0.55518 0.58931 0.60351 0.61155 0.62447 0.64507 0.65417 0.69051 0.71529 0.72709 0.73655 0.76923 0.79204 0.79669 0.83063 0.84761 0.89109 0.90753 0.93135 0.94999 0.96415 0.97914 0.98946 1.00760 1.00965 1.03859 1.04938 1.08942 1.10189 1.10789 1.14152 1.15313 1.17676 1.19771 1.21182 1.22359 1.26416 1.27142 1.36844 1.42246 1.46248 1.46916 1.79204 22.26909 22.45446 22.51370 22.52846 22.57829 22.59672 22.62639 22.64615 22.68449 22.71013 22.72323 22.74820 22.79078 22.82594 41.56309 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.265900 -0.690658 0.273481 0.214168 0.285589 0.159438 -0.540514 -0.403513 -0.424322 -0.386905 0.325198 -0.368190 -0.236342 -0.239487 -0.536493 0.242257 0.242256 0.250374 0.241607 0.240611 0.234153 0.249166 0.224525 0.224535 0.244396 0.220284 0.220285 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 C C C C C C C C C C C C C C -0.265900 -0.206145 0.273481 0.214168 0.285589 0.159438 -0.290140 -0.161907 -0.183710 -0.152752 0.325198 -0.119024 -0.011817 -0.014952 0.148472 0.00000 -1.88579746e-01 -3.74603927e-01 9.28478617e-05 2.36647596e+02 7.26591496e+00 1.68988093e+02 1.92562578e-03 -1.00128083e-02 6.82500155e+01 -6.0205 -5.2107 0.0003 0.0008 0.0009 3.6643 72.5971 91.5473 136.9432 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.5938 91.5445 136.9423 137.7237 190.6646 239.0737 251.2797 271.4571 327.0264 369.4214 419.2583 439.8909 442.9455 487.2164 499.8472 528.7691 599.0378 617.4884 626.4955 700.1927 704.6253 735.5456 775.7970 783.8297 803.8121 820.9356 862.3535 869.1218 869.6366 924.5636 950.6918 970.9015 984.3231 990.2730 1008.6355 1026.0998 1094.5816 1113.0476 1116.1988 1130.9861 1154.3183 1167.9917 1176.7579 1186.9303 1195.5695 1212.9691 1249.1532 1289.2442 1307.9799 1381.1742 1396.4433 1418.5527 1430.3831 1438.2342 1450.1345 1465.5382 1471.4939 1481.7103 1485.9318 1589.7198 1591.1865 1620.1356 1623.6414 2954.9500 2978.6765 3021.4872 3041.3470 3119.1516 3122.7086 3125.8765 3130.0843 3139.9011 3152.4042 3159.5604 3167.1350 3.2836 4.2872 4.0061 4.0773 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