Gaussian 09 GINC-KIMIK2072 CBGUSER 000235565 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.14700319999992 0 1 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:24FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s6;s7;s1s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3286.inp" -scrdir="/scratch/" chk=000235565.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 000235565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 16 16 17 14 8 9 5 8 10 9 11 7 8 12 9 13 14 18 15 19 16 20 17 21 15 22 17 23 24 1.3321 1.2132 1.2146 1.4058 1.503 1.3974 1.4934 1.4035 1.4065 1.4936 1.3994 1.4958 1.399 1.4003 1.0957 1.3974 1.0967 1.4009 1.0949 1.4011 1.095 1.3971 1.0907 1.3956 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 9 7 7 8 6 6 9 2 2 4 3 3 5 4 4 14 5 5 15 6 6 16 7 7 17 1 1 10 11 11 14 12 12 17 13 13 16 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 16 16 16 17 17 17 8 10 10 9 11 11 8 12 12 9 13 13 4 6 6 5 7 7 14 18 18 15 19 19 16 20 20 17 21 21 10 15 15 14 22 22 17 23 23 16 24 24 121.3325 120.3525 118.3151 121.5599 120.0815 118.3586 121.5053 119.8459 118.6488 121.523 119.8215 118.6555 121.147 121.8778 116.9751 121.3789 121.5168 117.1043 118.0042 120.1124 121.8834 120.6084 119.066 120.3256 120.1096 119.3315 120.5589 120.1259 119.2995 120.5746 118.3239 118.5986 123.0776 117.8759 120.7386 121.3856 120.0429 119.7344 120.2227 120.0542 119.7297 120.2161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 10 10 12 12 23 23 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 9 11 9 11 2 6 2 6 14 18 14 18 3 7 3 7 15 19 15 19 9 13 9 13 2 4 2 4 16 20 16 20 3 5 3 5 17 21 17 21 1 15 1 15 14 22 14 22 17 23 17 23 16 24 16 24 11 22 11 22 13 24 13 24 -0.03 179.9818 179.9855 -0.0027 179.9629 0.0868 -0.0523 -179.9284 0.002 179.9904 -179.9829 0.0054 179.9254 -0.0262 -0.0863 179.9621 0.0024 179.997 -179.9861 0.0084 0.0368 -179.9756 -179.9807 0.0069 -179.9653 -0.0901 0.052 179.9271 -0.0038 -179.9943 179.9792 -0.0113 -179.9285 0.023 0.0837 -179.9647 -0.0062 -179.9991 179.9818 -0.0111 179.9966 -0.0012 0.0085 -179.9893 -0.0015 179.9977 -179.996 0.0032 -0.0001 -179.9977 179.9903 -0.0073 0.0023 -179.9967 179.9951 -0.0039 -179.9968 0.004 0.001 -179.9982 0.0008 179.9999 179.9984 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35889 LenC2= 6154 LenP2D= 21243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.63D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00806 0.00842 0.01409 0.01488 0.01636 0.01683 0.01773 0.01823 0.02080 0.02086 0.02086 0.02087 0.02092 0.02100 0.02107 0.02108 0.02109 0.02114 0.02122 0.02125 0.04543 0.15164 0.15611 0.16000 0.16000 0.16001 0.16004 0.16044 0.18681 0.22000 0.22384 0.22599 0.24082 0.24514 0.24707 0.24986 0.25000 0.25002 0.25014 0.25377 0.30388 0.31480 0.32038 0.33032 0.34059 0.34153 0.34238 0.34253 0.34670 0.34730 0.34754 0.38629 0.40198 0.41594 0.41759 0.43002 0.44431 0.45040 0.45263 0.45567 0.45628 0.45981 0.47684 0.48771 0.77793 0.98174 RFO step: Lambda=-9.24196343D-08. 1 2 0.00032421 0.00000030 0.00000032 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.65212 2.40192 2.40448 2.69584 2.83295 2.67361 2.82328 2.68015 2.69607 2.82330 2.67784 2.82681 2.67689 2.64646 2.06675 2.65828 2.06755 2.66270 2.06841 2.66322 2.06837 2.66554 2.06643 2.68022 2.06935 2.06941 2.11653 2.09685 2.06980 2.11551 2.08838 2.07929 2.11609 2.08957 2.07752 2.11717 2.08817 2.07785 2.11116 2.12241 2.04962 2.11429 2.11743 2.05146 2.06480 2.09156 2.12682 2.10656 2.06265 2.11397 2.09870 2.06272 2.12177 2.09916 2.06204 2.12199 2.07098 2.06363 2.14858 2.06119 2.12893 2.09306 2.09500 2.09442 2.09377 2.09578 2.09415 2.09325 0.00019 -3.14147 -3.14150 0.00003 -3.14119 -0.00028 0.00049 3.14141 -0.00001 -3.14156 3.14149 -0.00006 -3.14108 -0.00009 0.00058 3.14157 -0.00003 3.14159 3.14150 -0.00007 -0.00020 3.14147 3.14148 -0.00003 3.14120 0.00029 -0.00048 -3.14139 0.00001 3.14156 -3.14149 0.00006 3.14108 0.00009 -0.00059 -3.14158 0.00003 -3.14159 -3.14148 0.00008 -3.14159 -0.00001 -0.00004 3.14154 0.00002 -3.14156 3.14158 0.00000 0.00000 3.14158 -3.14155 0.00003 -0.00002 3.14157 -3.14158 0.00001 3.14158 -0.00002 0.00000 3.14158 0.00000 -3.14158 -3.14158 0.00002 0.00004 -0.00009 -0.00010 -0.00001 0.00001 0.00002 0.00006 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -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 0.00001 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00004 -0.00003 0.00000 0.00000 -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 -0.00020 -0.00021 -0.00007 0.00006 0.00005 0.00017 -0.00006 0.00006 0.00001 -0.00010 -0.00001 -0.00008 -0.00001 -0.00005 0.00008 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00010 -0.00004 -0.00008 0.00000 0.00000 -0.00006 0.00007 0.00000 -0.00006 0.00011 -0.00005 -0.00007 0.00003 0.00004 -0.00006 0.00004 0.00002 -0.00016 0.00002 0.00014 -0.00001 -0.00010 0.00011 -0.00024 0.00010 0.00014 -0.00011 -0.00003 0.00014 -0.00007 0.00018 -0.00011 -0.00007 0.00019 -0.00012 -0.00010 -0.00014 0.00024 -0.00006 0.00000 0.00006 0.00004 0.00002 -0.00006 0.00003 0.00001 -0.00004 -0.00076 -0.00047 -0.00042 -0.00013 -0.00171 0.00086 -0.00205 0.00053 0.00008 -0.00006 0.00041 0.00027 -0.00172 0.00062 -0.00201 0.00033 0.00011 -0.00003 0.00039 0.00025 0.00079 0.00046 0.00047 0.00014 0.00172 -0.00088 0.00203 -0.00056 -0.00010 0.00005 -0.00041 -0.00026 0.00171 -0.00063 0.00204 -0.00030 -0.00010 0.00004 -0.00043 -0.00028 -0.00006 0.00000 0.00009 0.00014 -0.00003 -0.00007 0.00011 0.00008 0.00002 0.00006 -0.00013 -0.00009 0.00002 0.00007 -0.00012 -0.00008 0.00003 0.00007 -0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00006 0.00001 -0.00017 -0.00018 -0.00006 0.00005 0.00004 0.00017 -0.00005 0.00006 0.00003 -0.00008 -0.00001 -0.00007 -0.00001 -0.00004 0.00008 -0.00001 0.00005 -0.00003 0.00003 -0.00001 -0.00008 -0.00003 -0.00007 0.00000 0.00000 -0.00005 0.00006 -0.00002 -0.00004 0.00008 -0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00004 0.00001 -0.00015 0.00004 0.00011 0.00002 -0.00010 0.00008 -0.00019 0.00009 0.00011 -0.00010 -0.00003 0.00012 -0.00005 0.00015 -0.00010 -0.00006 0.00016 -0.00011 -0.00008 -0.00011 0.00018 -0.00004 0.00000 0.00004 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00003 -0.00078 -0.00048 -0.00043 -0.00013 -0.00174 0.00086 -0.00208 0.00052 0.00008 -0.00006 0.00042 0.00027 -0.00175 0.00066 -0.00205 0.00036 0.00011 -0.00003 0.00040 0.00026 0.00081 0.00047 0.00048 0.00014 0.00174 -0.00087 0.00207 -0.00055 -0.00010 0.00005 -0.00042 -0.00027 0.00174 -0.00067 0.00208 -0.00033 -0.00010 0.00004 -0.00044 -0.00029 -0.00006 0.00000 0.00009 0.00015 -0.00003 -0.00007 0.00011 0.00008 0.00002 0.00006 -0.00014 -0.00009 0.00002 0.00007 -0.00013 -0.00008 0.00003 0.00007 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00007 2.65213 2.40175 2.40429 2.69578 2.83300 2.67366 2.82344 2.68010 2.69612 2.82334 2.67777 2.82680 2.67682 2.64645 2.06671 2.65836 2.06753 2.66275 2.06838 2.66325 2.06836 2.66546 2.06640 2.68016 2.06936 2.06941 2.11648 2.09692 2.06979 2.11547 2.08846 2.07926 2.11604 2.08959 2.07756 2.11712 2.08820 2.07786 2.11101 2.12245 2.04972 2.11431 2.11733 2.05154 2.06461 2.09165 2.12693 2.10647 2.06262 2.11410 2.09865 2.06287 2.12167 2.09910 2.06220 2.12189 2.07090 2.06352 2.14876 2.06115 2.12893 2.09310 2.09503 2.09443 2.09372 2.09581 2.09416 2.09322 -0.00059 3.14123 3.14125 -0.00011 3.14025 0.00058 -0.00159 -3.14126 0.00007 3.14156 -3.14127 0.00022 3.14036 0.00057 -0.00147 -3.14125 0.00007 3.14156 -3.14129 0.00019 0.00060 -3.14125 -3.14123 0.00011 -3.14024 -0.00058 0.00158 3.14125 -0.00009 -3.14157 3.14127 -0.00021 -3.14036 -0.00058 0.00149 3.14127 -0.00007 -3.14155 3.14127 -0.00021 3.14154 -0.00001 0.00005 -3.14150 -0.00001 3.14155 -3.14149 0.00008 0.00002 -3.14154 3.14150 -0.00006 0.00001 -3.14155 3.14148 -0.00008 -3.14157 0.00005 -0.00002 -3.14159 0.00002 3.14158 3.14158 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000018 0.002246 0.000324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.291745e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 16 16 17 14 8 9 5 8 10 9 11 7 8 12 9 13 14 18 15 19 16 20 17 21 15 22 17 23 24 1.4034 1.271 1.2724 1.4266 1.4991 1.4148 1.494 1.4183 1.4267 1.494 1.4171 1.4959 1.4165 1.4004 1.0937 1.4067 1.0941 1.409 1.0946 1.4093 1.0945 1.4105 1.0935 1.4183 1.0951 1.0951 -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 = 0.0001|-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 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 5 5 8 4 4 9 7 7 8 6 6 9 2 2 4 3 3 5 4 4 14 5 5 15 6 6 16 7 7 17 1 1 10 11 11 14 12 12 17 13 13 16 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 16 16 16 17 17 17 8 10 10 9 11 11 8 12 12 9 13 13 4 6 6 5 7 7 14 18 18 15 19 19 16 20 20 17 21 21 10 15 15 14 22 22 17 23 23 16 24 24 121.268 120.1409 118.5911 121.2097 119.6555 119.1348 121.2432 119.7236 119.0333 121.3046 119.6431 119.0523 120.9604 121.6052 117.4343 121.1402 121.3197 117.5402 118.3044 119.8376 121.858 120.6973 118.181 121.1217 120.2466 118.185 121.5684 120.2728 118.1459 121.5813 118.6581 118.2374 123.1045 118.0974 121.9789 119.9237 120.0345 120.0012 119.9642 120.0794 119.9861 119.9345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 10 10 12 12 23 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 9 11 9 11 2 6 2 6 14 18 14 18 3 7 3 7 15 19 15 19 9 13 9 13 2 4 2 4 16 20 16 20 3 5 3 5 17 21 17 21 1 15 1 15 14 22 14 22 17 23 17 23 16 24 16 24 11 22 11 22 13 24 13 0.0107 180.007 180.0053 0.0015 180.0228 -0.0161 0.0282 -180.0107 -0.0004 180.002 -180.0057 -0.0033 180.0295 -0.005 0.0332 -180.0013 -0.0019 179.9997 -180.0056 -0.004 -0.0116 -180.0068 -180.0066 -0.0018 -180.0227 0.0165 -0.0277 180.0115 0.0007 -180.0016 180.0057 0.0033 -180.0292 0.0054 -0.0339 180.0007 0.0019 -179.9999 180.0065 0.0047 180.0003 -0.0004 -0.0021 -180.0028 0.0012 180.0016 -180.0005 0.0 0.0002 -180.0005 180.0027 0.002 -0.0009 -180.0016 180.0009 0.0003 -180.0007 -0.0012 0.0 -180.0005 -0.0001 180.0005 180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.14700319999992 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:24FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s6;s7;s1s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017952 0.000000 6.289235 5.396750 0.000000 3.608094 2.370035 3.630878 0.000000 4.097424 3.633432 2.365249 1.405815 0.000000 6.139520 2.369953 3.634031 2.554727 2.914470 0.000000 6.435805 3.633576 2.368924 2.913776 2.550134 1.406456 0.000000 4.837151 1.213172 4.183601 1.503004 2.536299 1.493645 2.530751 0.000000 5.590411 4.182200 1.214552 2.530684 1.493433 2.532840 1.495769 2.969050 0.000000 2.346373 2.799876 4.795824 1.397355 2.431920 3.826846 4.310840 2.490779 3.809864 0.000000 3.606768 4.802598 2.799522 2.433950 1.403515 4.317737 3.829087 3.820809 2.488253 2.815423 0.000000 7.322200 2.812244 4.795802 3.833302 4.313783 1.399427 2.428080 2.488707 3.810168 4.976661 5.717129 0.000000 7.811893 4.796020 2.808152 4.312626 3.826821 2.427426 1.399017 3.807419 2.490293 5.709796 4.976090 2.798639 0.000000 1.332078 4.197665 4.982449 2.398150 2.765350 4.952771 5.137222 3.769866 4.258361 1.400345 2.393779 6.210423 6.501534 0.000000 2.346932 5.047909 4.196412 2.819675 2.433028 5.186454 4.983106 4.322538 3.783076 2.459371 1.397355 6.554246 6.232212 1.397128 0.000000 8.557444 4.212212 5.024695 4.981218 5.171446 2.426502 2.802164 3.782426 4.297593 6.229014 6.539744 1.400911 2.422635 7.379183 7.546885 0.000000 8.770688 5.026804 4.208344 5.172922 4.976600 2.801649 2.426466 4.294955 3.784437 6.535060 6.230266 2.422377 1.401051 7.503146 7.409559 1.395603 0.000000 2.622310 2.488609 5.760233 2.165517 3.425171 4.167136 4.938192 2.686324 4.694021 1.095707 3.911129 5.094974 6.318730 2.186875 3.454125 6.444130 6.963587 0.000000 4.508595 5.759409 2.471555 3.421296 2.160571 4.931311 4.153640 4.695083 2.669457 3.911921 1.096669 6.311250 5.076493 3.397342 2.168589 6.951308 6.427153 5.007607 0.000000 7.404997 2.493569 5.755553 4.165979 4.934401 2.158329 3.416915 2.675712 4.688765 5.085963 6.320635 1.094905 3.893513 6.423632 6.979243 2.172804 3.417955 4.965819 7.035487 0.000000 8.248825 5.755082 2.487226 4.931020 4.157186 3.416284 2.157719 4.686043 2.676184 6.311229 5.081892 3.893637 1.095030 6.917993 6.431921 3.418383 2.173200 7.039586 4.943102 4.988485 0.000000 2.613686 6.116640 4.862413 3.910359 3.424747 6.250189 5.954533 5.413168 4.655626 3.446558 2.168003 7.627344 7.140962 2.174588 1.090704 8.584476 8.373213 4.354680 2.508577 8.068996 7.232176 0.000000 9.477268 4.871024 6.094674 5.949084 6.233604 3.412599 3.892852 4.648444 5.388273 7.133438 7.612084 2.160520 3.412829 8.342131 8.584010 1.090693 2.160956 7.239279 8.040940 2.498554 4.322575 9.633392 0.000000 9.819491 6.097085 4.866064 6.234626 5.943558 3.892379 3.412471 5.385679 4.650171 7.607019 7.133293 3.412597 2.160629 8.537494 8.367612 2.160922 1.090736 8.053096 7.220026 4.322142 2.498958 9.295317 2.493544 0.000000 1.0562171 0.3277862 0.2501536 -10.00372 -9.94498 -9.93847 -9.93834 -9.93779 -9.93721 -9.93596 -9.93444 -9.93148 -9.93107 -9.92813 -9.92757 -1.16042 -1.00085 -0.99674 -0.82679 -0.81431 -0.74692 -0.72076 -0.71120 -0.70701 -0.63001 -0.61596 -0.59137 -0.56987 -0.53639 -0.52259 -0.51415 -0.47457 -0.46635 -0.44754 -0.44334 -0.43518 -0.41463 -0.41327 -0.40988 -0.40308 -0.39716 -0.39024 -0.38282 -0.37538 -0.36077 -0.35292 -0.33956 -0.33034 -0.32828 -0.32256 -0.26489 -0.25941 -0.25345 -0.24638 -0.23264 -0.22024 -0.13859 -0.09978 -0.06249 -0.05682 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13092 0.86135 1.02520 0.90506 1.18060 1.37946 1.38658 0.33871 0.45563 0.49239 1.13244 0.85921 0.97382 0.84472 1.35025 1.09531 0.95798 0.41569 0.18707 0.33527 1.13244 0.85921 0.97318 0.84371 1.35042 1.09310 0.96107 0.41779 0.18861 0.33761 1.17433 0.81367 0.75352 0.47501 0.92134 0.92815 0.77175 -0.05427 -0.27753 0.22423 1.17429 0.81370 0.75083 0.48005 0.92056 0.92402 0.78979 -0.04364 -0.28788 0.22572 1.17431 0.81368 0.75338 0.46926 0.92041 0.92896 0.77985 -0.03848 -0.26917 0.22569 1.17431 0.81367 0.75372 0.47163 0.92622 0.92471 0.77644 -0.04633 -0.26894 0.22383 1.17449 0.81358 0.78828 0.35308 0.94743 0.88052 0.69428 0.26638 0.09468 0.17105 1.17448 0.81359 0.78787 0.34471 0.94788 0.88109 0.69628 0.26983 0.09504 0.17352 1.17429 0.81398 0.74864 0.58313 0.91308 0.96867 0.76641 0.13452 0.22367 0.22077 1.17437 0.81395 0.75563 0.55170 0.91796 0.97327 0.72754 0.01903 0.18681 0.20879 1.17436 0.81395 0.75543 0.55512 0.92227 0.96957 0.73069 0.03271 0.20350 0.21099 1.17436 0.81395 0.75534 0.55492 0.92113 0.97090 0.73103 0.03601 0.20130 0.21116 1.17445 0.81391 0.78666 0.27283 0.76116 0.93765 0.82403 0.00884 -0.12512 0.18521 1.17432 0.81409 0.75089 0.55800 0.95635 0.91270 0.77369 0.15098 0.07057 0.24328 1.17440 0.81409 0.75778 0.52830 0.94500 0.93220 0.73941 0.10406 0.00079 0.23286 1.17440 0.81409 0.75805 0.52831 0.94954 0.92822 0.73809 0.12999 -0.02615 0.23274 0.50270 0.18680 0.50849 0.20266 0.51044 0.20234 0.51024 0.20222 0.51019 0.22002 0.51698 0.23832 0.51698 0.23848 -1.7399 0.6430 -0.0035 1.8550 -79.7050 -103.5664 -97.3713 7.2135 0.0067 -0.0083 13.8426 -10.0188 -3.8238 7.2135 0.0067 -0.0083 -78.0345 -4.7279 -0.0048 7.8681 21.3496 -0.0395 10.1304 -1.8049 -0.0496 -0.0058 -3552.2873 -1356.9373 -100.5987 111.1070 0.1514 17.8452 -0.0641 -0.0571 -0.0049 -734.1227 -694.5071 -227.5103 -0.0421 0.0118 -14.3819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.14700319999992 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:24FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s6;s7;s1s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098219 0.000000 6.428404 5.522263 0.000000 3.697007 2.413184 3.700193 0.000000 4.198589 3.702037 2.411884 1.426577 0.000000 6.229344 2.416199 3.703960 2.558000 2.929874 0.000000 6.537815 3.702878 2.415664 2.926808 2.556641 1.426697 0.000000 4.917380 1.271040 4.251244 1.499134 2.550020 1.494027 2.545329 0.000000 5.692369 4.249869 1.272396 2.544796 1.494013 2.547727 1.495883 2.978849 0.000000 2.411652 2.834180 4.873491 1.414814 2.462470 3.847307 4.341473 2.505819 3.838149 0.000000 3.691712 4.872007 2.846464 2.459428 1.418273 4.348114 3.853916 3.842778 2.511341 2.838748 0.000000 7.424241 2.852148 4.874302 3.854011 4.346893 1.417054 2.459328 2.509004 3.839482 5.012802 5.765150 0.000000 7.933074 4.873285 2.849199 4.343310 3.851265 2.457889 1.416550 3.836082 2.510433 5.758014 5.019632 2.829914 0.000000 1.403440 4.233005 5.054356 2.417002 2.795168 4.974956 5.167437 3.783937 4.289017 1.400444 2.416084 6.248477 6.551104 0.000000 2.415055 5.102119 4.252861 2.842403 2.455055 5.214243 5.011695 4.341386 3.811079 2.471572 1.406700 6.599516 6.280640 1.410544 0.000000 8.669933 4.260650 5.096292 5.008501 5.206912 2.450506 2.834282 3.808067 4.329971 6.272712 6.592989 1.409038 2.449779 7.425423 7.599226 0.000000 8.892709 5.096703 4.258036 5.205052 5.007270 2.832739 2.450629 4.326573 3.810069 6.585330 6.279707 2.448987 1.409314 7.554783 7.462324 1.418312 0.000000 2.667984 2.504311 5.836855 2.176598 3.452539 4.183740 4.966987 2.701516 4.718706 1.093678 3.932424 5.126557 6.363811 2.184998 3.465007 6.483142 7.010928 0.000000 4.592678 5.824980 2.493272 3.439777 2.161986 4.954765 4.168392 4.709583 2.684050 3.932517 1.094098 6.351816 5.110293 3.421654 2.183304 6.997316 6.467396 5.026150 0.000000 7.480588 2.499057 5.827024 4.168446 4.953776 2.161310 3.439997 2.680950 4.706658 5.101637 6.351941 1.094553 3.924186 6.440350 7.005124 2.190487 3.451682 4.978663 7.060515 0.000000 8.355931 5.825407 2.494056 4.948858 4.163816 3.438613 2.160413 4.703303 2.681247 6.345363 5.108149 3.924175 1.094535 6.953519 6.464760 3.452365 2.190858 7.071108 4.961840 5.018233 0.000000 2.635896 6.166254 4.933736 3.935481 3.457366 6.286609 5.997066 5.434228 4.701558 3.449837 2.191776 7.680173 7.206426 2.173540 1.093507 8.648221 8.441168 4.352791 2.551339 8.098510 7.285950 0.000000 9.593473 4.919271 6.168193 5.982375 6.274854 3.442474 3.929331 4.682174 5.424979 7.183129 7.670431 2.174296 3.440720 8.393641 8.641587 1.095054 2.182247 7.285331 8.091452 2.529650 4.359732 9.701265 0.000000 9.948275 6.168888 4.915486 6.272667 5.980390 3.927818 3.442367 5.421612 4.683754 7.662834 7.190065 3.439892 2.174405 8.595866 8.427897 2.181950 1.095082 8.105039 7.269041 4.358997 2.529893 9.372987 2.511704 0.000000 1.0227679 0.3213750 0.2445365 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6786 NPrTT= 35889 LenC2= 6146 LenP2D= 21134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.61D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -786.779434406971 -786.724230219835 0.055204187136 -786.960896771881 -0.236666552045 -786.994526111115 -0.033629339235 -787.014670354788 -0.020144243672 -787.016656747587 -0.001986392799 -787.016862965145 -0.000206217558 -787.016869319561 -0.000006354416 -787.016872487657 -0.000003168096 -787.017009872803 -0.000137385146 -787.017009848351 0.000000024452 -787.017010022779 -0.000000174428 -787.017010115873 -0.000000093094 -787.017010130623 -0.000000014750 -787.017010131587 -0.000000000964 -787.017010131573 0.000000000015 -787.017010131606 -0.000000000034 -787.017010131594 0.000000000012 -787.017010132 18 7.842326909219e+02 -4.007829762115e+03 1.352377730861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.84548769e-01 2.52992510e-01 -1.38183167e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.051598765 -0.023914914 -0.000018319 0.006862367 -0.080377726 0.000073429 -0.006674727 0.080278230 0.000022187 -0.008652262 -0.007369163 0.000109717 -0.007801831 0.007922081 -0.000053227 0.008214596 -0.005614813 0.000111819 0.007372627 0.006948341 -0.000050327 -0.004221647 0.072226907 -0.000281337 0.005819633 -0.070994509 0.000084453 0.005726486 -0.004764719 0.000017935 0.003130770 0.011498451 -0.000014050 -0.005669077 -0.012000081 0.000016244 -0.007328873 0.010972085 -0.000017583 -0.036940329 0.008963161 0.000005958 -0.000022933 0.009377613 0.000002861 -0.004895250 -0.013277674 -0.000011807 -0.006845251 0.012222736 0.000003546 0.000648117 0.001353852 -0.000003354 -0.001404971 -0.001837642 0.000003203 0.001646280 0.000387016 0.000000075 0.001750951 -0.000223289 0.000001862 0.003135709 -0.001318804 0.000000296 -0.002620254 -0.001574842 -0.000003881 -0.002828896 0.001117705 0.000000302 0.080377726 0.020246827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -787.031270969779 -787.031397344103 -0.000126374324 -787.031393841823 0.000003502280 -787.031398624400 -0.000004782577 -787.031398823217 -0.000000198817 -787.031398840680 -0.000000017463 -787.031398840690 -0.000000000009 -787.031398840881 -0.000000000192 -787.031398840905 -0.000000000023 -787.031398840880 0.000000000025 -787.031398841 10 7.832805375456e+02 -3.980411448655e+03 1.339241316663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13099 0.86131 1.02736 0.91614 1.15436 1.37080 1.38974 0.36520 0.46840 0.50408 1.13255 0.85912 0.97772 0.86972 1.34868 1.05595 0.95326 0.42969 0.21240 0.34862 1.13255 0.85913 0.97727 0.86857 1.34866 1.05404 0.95587 0.43140 0.21352 0.35089 1.17436 0.81371 0.75209 0.49728 0.91370 0.91852 0.77095 -0.05260 -0.29647 0.22740 1.17433 0.81373 0.75001 0.49852 0.91524 0.91474 0.78376 -0.05048 -0.30548 0.22678 1.17435 0.81372 0.75180 0.49231 0.91373 0.91896 0.77615 -0.04478 -0.28604 0.22801 1.17435 0.81372 0.75208 0.49367 0.91943 0.91452 0.77353 -0.05090 -0.28799 0.22662 1.17456 0.81362 0.78570 0.39158 0.93865 0.86371 0.68475 0.28540 0.07866 0.18648 1.17456 0.81362 0.78511 0.38807 0.93840 0.86397 0.68583 0.28983 0.07944 0.18862 1.17432 0.81398 0.75073 0.58341 0.90495 0.97260 0.75829 0.12945 0.21538 0.21656 1.17439 0.81397 0.75649 0.55992 0.90911 0.97272 0.72502 0.03026 0.18796 0.20899 1.17439 0.81397 0.75641 0.56389 0.91459 0.96792 0.72524 0.03751 0.20040 0.21109 1.17439 0.81397 0.75630 0.56372 0.91264 0.97007 0.72562 0.04048 0.19855 0.21137 1.17455 0.81392 0.78323 0.32871 0.73859 0.92370 0.81788 0.00238 -0.12873 0.19397 1.17436 0.81410 0.75225 0.56598 0.95440 0.90616 0.76532 0.14242 0.05884 0.24162 1.17443 0.81411 0.75798 0.54068 0.94106 0.92363 0.73382 0.10081 0.00258 0.23561 1.17443 0.81411 0.75822 0.54064 0.94595 0.91915 0.73273 0.12656 -0.02400 0.23552 0.50232 0.18185 0.50826 0.19740 0.50948 0.19918 0.50941 0.19913 0.50818 0.22243 0.51448 0.24229 0.51450 0.24252 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 F O O C C C C C C C C C C C C C C H H H H H H H -0.188393 -0.187714 -0.191894 0.281075 0.278854 0.261800 0.270967 -0.203104 -0.207453 -0.519664 -0.338839 -0.365406 -0.367095 0.351794 -0.375447 -0.224718 -0.223307 0.315826 0.294333 0.291331 0.291464 0.269391 0.243229 0.242971 0.00000 -8.54550420e-01 3.03070704e-01 1.02994037e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1721 0.7703 0.0003 2.3046 -80.1878 -104.9287 -98.0104 8.1500 0.0002 0.0047 14.1878 -10.5530 -3.6348 8.1500 0.0002 0.0047 -94.4221 -5.4651 0.0436 7.5899 24.3455 0.0072 10.0391 -1.8370 0.0212 0.0004 -3642.7518 -1410.1567 -101.8071 134.6761 -0.1135 25.3034 0.0756 -0.1372 0.0351 -750.1424 -709.5341 -235.1683 0.0209 -0.0421 -12.8315 0 -787.0313988 5.861E-9 3.955E-5 10.5482996,-7.8459183,-2.7023813,6.0593345,0.0001679,0.0034701 C01 [X(C14H7F1O2)] -0.8545504 0.3030707 0.000103 @ 0.000037389 -0.000017773 0.000000602 0.000011143 0.000091775 -0.000032546 -0.000007697 -0.000104316 0.000030744 0.000007688 0.000041128 -0.000032279 0.000054495 -0.000048617 0.000027964 -0.000031560 -0.000021936 -0.000032542 -0.000033305 0.000029463 0.000029650 -0.000006250 -0.000101934 0.000098329 -0.000034529 0.000128463 -0.000089297 0.000018386 -0.000062190 -0.000004704 -0.000031545 0.000042998 0.000004644 0.000063586 -0.000016707 -0.000005556 0.000060579 0.000026396 0.000004327 -0.000059539 0.000052363 0.000002048 0.000046285 -0.000043743 -0.000001952 -0.000027766 0.000025565 0.000002620 -0.000019227 -0.000022814 -0.000002386 0.000000839 0.000007150 0.000000370 -0.000007406 -0.000010512 0.000000406 -0.000014724 0.000008244 0.000000270 -0.000014654 -0.000002225 0.000000536 -0.000000312 -0.000005203 -0.000000951 -0.000006745 0.000002387 0.000000734 -0.000005132 0.000002037 -0.000001032 219.14700319999992 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:24FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s6;s7;s1s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000235565 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H7FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.14700319999992 0 1 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:24FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s6;s7;s1s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3758.inp" -scrdir="/scratch/" chk=000235565-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000040 0.000782 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.014954e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.8582255993 184 436 184 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.14700319999992 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:24FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s6;s7;s1s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098220 0.000000 6.428404 5.522262 0.000000 3.697007 2.413184 3.700193 0.000000 4.198589 3.702037 2.411883 1.426577 0.000000 6.229344 2.416198 3.703960 2.557999 2.929873 0.000000 6.537815 3.702877 2.415664 2.926807 2.556641 1.426696 0.000000 4.917380 1.271040 4.251244 1.499134 2.550020 1.494027 2.545328 0.000000 5.692369 4.249869 1.272395 2.544795 1.494013 2.547726 1.495883 2.978848 0.000000 2.411653 2.834180 4.873491 1.414815 2.462470 3.847307 4.341473 2.505819 3.838148 0.000000 3.691713 4.872007 2.846463 2.459429 1.418273 4.348114 3.853916 3.842778 2.511341 2.838749 0.000000 7.424241 2.852147 4.874301 3.854010 4.346892 1.417053 2.459327 2.509004 3.839481 5.012801 5.765149 0.000000 7.933074 4.873284 2.849199 4.343310 3.851265 2.457889 1.416550 3.836082 2.510434 5.758013 5.019633 2.829913 0.000000 1.403439 4.233005 5.054356 2.417002 2.795169 4.974957 5.167438 3.783938 4.289017 1.400444 2.416084 6.248477 6.551105 0.000000 2.415055 5.102118 4.252861 2.842403 2.455055 5.214243 5.011694 4.341385 3.811079 2.471571 1.406701 6.599515 6.280640 1.410544 0.000000 8.669934 4.260650 5.096292 5.008501 5.206912 2.450506 2.834282 3.808068 4.329971 6.272712 6.592990 1.409038 2.449779 7.425424 7.599227 0.000000 8.892710 5.096703 4.258035 5.205051 5.007270 2.832739 2.450629 4.326573 3.810069 6.585330 6.279707 2.448987 1.409313 7.554784 7.462323 1.418313 0.000000 2.667984 2.504311 5.836855 2.176598 3.452539 4.183740 4.966987 2.701515 4.718706 1.093677 3.932424 5.126556 6.363811 2.184998 3.465006 6.483142 7.010928 0.000000 4.592677 5.824979 2.493273 3.439777 2.161986 4.954765 4.168392 4.709583 2.684050 3.932516 1.094097 6.351816 5.110294 3.421654 2.183304 6.997317 6.467396 5.026149 0.000000 7.480589 2.499056 5.827024 4.168446 4.953776 2.161310 3.439996 2.680950 4.706658 5.101636 6.351942 1.094553 3.924186 6.440350 7.005123 2.190488 3.451682 4.978663 7.060515 0.000000 8.355932 5.825407 2.494056 4.948858 4.163816 3.438613 2.160413 4.703303 2.681248 6.345363 5.108149 3.924175 1.094535 6.953520 6.464760 3.452366 2.190857 7.071108 4.961841 5.018234 0.000000 2.635897 6.166254 4.933736 3.935482 3.457367 6.286610 5.997066 5.434228 4.701558 3.449838 2.191777 7.680173 7.206427 2.173540 1.093508 8.648222 8.441168 4.352791 2.551338 8.098511 7.285951 0.000000 9.593473 4.919270 6.168193 5.982374 6.274854 3.442474 3.929332 4.682174 5.424979 7.183129 7.670431 2.174296 3.440720 8.393641 8.641587 1.095054 2.182248 7.285331 8.091452 2.529650 4.359733 9.701266 0.000000 9.948276 6.168888 4.915486 6.272667 5.980390 3.927818 3.442368 5.421612 4.683754 7.662834 7.190065 3.439892 2.174405 8.595867 8.427897 2.181951 1.095082 8.105039 7.269041 4.358998 2.529893 9.372988 2.511705 0.000000 C14H7FO2 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 0 219.14700319999992 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:24FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s6;s7;s1s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0227682 0.3213750 0.2445366 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= 6786 NPrTT= 35889 LenC2= 6146 LenP2D= 21134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.61D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -786.798188894981 -786.673256826085 0.124932068896 -786.968981620001 -0.295724793915 -787.012266405397 -0.043284785396 -787.028277360367 -0.016010954970 -787.030808723319 -0.002531362952 -787.031175054071 -0.000366330753 -787.031192660661 -0.000017606590 -787.031201277961 -0.000008617299 -787.031202558303 -0.000001280343 -787.031394627439 -0.000192069135 -787.031394779897 -0.000000152458 -787.031394743753 0.000000036144 -787.031394884637 -0.000000140884 -787.031394903511 -0.000000018874 -787.031394904678 -0.000000001167 -787.031394904779 -0.000000000102 -787.031394904819 -0.000000000039 -787.031394904824 -0.000000000005 -787.031394905 19 7.832805611538e+02 -3.980411549108e+03 1.339241367450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021763. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.74D-15 1.33D-09 XBig12= 7.35D+02 1.63D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.74D-15 1.33D-09 XBig12= 2.78D+02 2.65D+00. 72 vectors produced by pass 2 Test12= 9.74D-15 1.33D-09 XBig12= 1.15D+00 1.16D-01. 72 vectors produced by pass 3 Test12= 9.74D-15 1.33D-09 XBig12= 9.64D-04 5.24D-03. 67 vectors produced by pass 4 Test12= 9.74D-15 1.33D-09 XBig12= 2.89D-07 7.80D-05. 19 vectors produced by pass 5 Test12= 9.74D-15 1.33D-09 XBig12= 1.96D-11 4.56D-07. 2 vectors produced by pass 6 Test12= 9.74D-15 1.33D-09 XBig12= 6.73D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 376 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.749 -2.543 176.273 0.012 0.007 57.649 481.003 19.576 499.869 0.028 0.046 86.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1254.300S 2017-12-17T08:38:43.000+01:00 -24.29517 -18.77592 -18.77322 -10.01949 -10.01226 -10.01008 -9.95562 -9.94968 -9.94749 -9.94716 -9.94708 -9.94366 -9.94254 -9.93898 -9.93864 -9.93491 -9.93449 -1.12518 -0.96966 -0.96620 -0.82567 -0.81137 -0.74867 -0.72250 -0.71207 -0.70757 -0.63604 -0.61717 -0.59139 -0.57037 -0.53758 -0.51785 -0.51378 -0.47022 -0.46277 -0.45002 -0.44289 -0.42001 -0.41641 -0.40925 -0.40542 -0.40342 -0.39499 -0.38849 -0.37649 -0.36948 -0.35728 -0.35135 -0.34188 -0.33147 -0.32394 -0.32309 -0.26577 -0.26008 -0.25531 -0.25085 -0.23203 -0.22374 -0.15067 -0.10744 -0.07089 -0.06331 -0.00927 -0.00728 0.03364 0.07140 0.08769 0.10019 0.11002 0.11411 0.12527 0.12570 0.13600 0.14090 0.15256 0.16536 0.17612 0.18644 0.19003 0.20344 0.22468 0.22882 0.22963 0.23869 0.25248 0.25490 0.26081 0.27009 0.27219 0.28404 0.28951 0.29042 0.31051 0.31392 0.31925 0.32856 0.33902 0.34185 0.34680 0.34874 0.35083 0.35388 0.35713 0.36330 0.36871 0.38462 0.38849 0.39374 0.39936 0.41365 0.42509 0.44441 0.45134 0.46187 0.46600 0.47245 0.48984 0.49520 0.50110 0.50937 0.53136 0.53915 0.56838 0.57244 0.58799 0.60057 0.60769 0.62684 0.65773 0.66520 0.68026 0.75223 0.75266 0.77186 0.78836 0.80867 0.81404 0.82200 0.86982 0.87736 0.87834 0.90469 0.91327 0.92417 0.94733 0.97375 0.98571 0.98843 0.99532 1.00655 1.03789 1.08889 1.11100 1.11655 1.12285 1.15895 1.17070 1.19293 1.21161 1.25029 1.27720 1.32121 1.42008 1.45970 1.62787 1.70930 1.91451 22.20177 22.39663 22.45362 22.52452 22.55092 22.55624 22.58857 22.62754 22.66812 22.68861 22.69124 22.70145 22.75895 22.76317 41.51714 41.54860 52.97025 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 F O O C C C C C C C C C C C C C C H H H H H H H -0.188394 -0.187718 -0.191898 0.281096 0.278824 0.261774 0.270987 -0.203092 -0.207443 -0.519660 -0.338826 -0.365394 -0.367095 0.351785 -0.375439 -0.224718 -0.223310 0.315822 0.294329 0.291326 0.291460 0.269388 0.243227 0.242971 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 16 17 F O O C C C C C C C C C C C C C C -0.188394 -0.187718 -0.191898 0.281096 0.278824 0.261774 0.270987 -0.203092 -0.207443 -0.203838 -0.044498 -0.074068 -0.075635 0.351785 -0.106051 0.018509 0.019660 0.00000 8.57547722e-01 2.94462884e-01 -1.03401689e-04 2.49749068e+02 -2.54310699e+00 1.76273207e+02 1.22101073e-02 7.05986254e-03 5.76490392e+01 -10.0119 -0.0009 0.0006 0.0009 5.2390 11.4909 46.8587 96.9845 125.0211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.8562 96.9844 125.0195 148.2323 184.4624 200.6841 270.9374 299.7386 320.6820 372.2036 382.6197 407.8539 426.7943 441.3199 449.9175 463.9336 542.1317 559.7442 628.3469 650.1255 657.9207 678.7715 722.0868 726.0647 730.8806 807.7755 835.6839 842.6092 875.9951 917.1558 921.3089 948.0930 972.6627 992.1125 1000.9632 1017.3272 1034.5230 1076.1372 1089.7969 1135.9789 1161.6833 1173.4364 1201.2960 1221.6114 1255.4978 1289.8996 1307.0735 1391.4403 1403.7482 1419.2876 1442.7406 1470.4278 1474.0665 1538.8173 1550.4232 1574.2744 1600.3649 1603.8362 1619.2290 3138.9703 3152.9477 3161.7649 3163.2547 3173.1339 3175.1289 3182.4279 8.9559 5.7037 5.5089 7.3238 7.8894 6.0010 7.1644 6.4199 9.7686 10.6170 8.6727 3.4889 6.5576 4.3017 3.5305 12.7030 4.4745 7.4737 6.9918 7.1060 3.7439 6.6206 3.8957 7.7613 2.4909 1.7272 7.0418 1.6124 1.9802 6.9265 1.4294 2.1109 3.8426 1.3794 1.4006 1.3746 1.9805 2.8477 1.9533 1.6050 1.9597 1.1146 3.8261 1.7434 1.5047 2.1760 4.9446 10.0553 8.3526 4.6378 2.7433 2.6695 3.1746 10.5570 9.5114 7.6413 6.4600 8.8148 7.5852 1.0864 1.0901 1.0894 1.0947 1.1003 1.0931 1.0972 0.0116 0.0316 0.0507 0.0948 0.1582 0.1424 0.3099 0.3398 0.5919 0.8666 0.7481 0.3419 0.7038 0.4936 0.4211 1.6109 0.7748 1.3796 1.6264 1.7696 0.9548 1.7972 1.1968 2.4107 0.7840 0.6640 2.8975 0.6745 0.8953 3.4328 0.7149 1.1179 2.1419 0.7999 0.8268 0.8382 1.2488 1.9430 1.3668 1.2203 1.5582 0.9042 3.2531 1.5329 1.3975 2.1332 4.9772 11.4703 9.6973 5.5043 3.3643 3.4007 4.0642 14.7287 13.4708 11.1577 9.7482 13.3592 11.7175 6.3067 6.3849 6.4168 6.4540 6.5274 6.4927 6.5469 4.2111 3.3087 0.7420 1.7994 0.1229 0.2474 0.9358 0.2892 0.0335 15.5381 9.5252 1.4160 1.8036 0.2535 0.5843 1.1231 6.0233 17.2301 6.2656 3.3414 8.1485 0.6175 12.5332 14.1913 73.0750 12.6721 27.8756 24.0425 22.6780 45.3556 22.2446 3.1088 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