Gaussian 09 GINC-KIMIK2022 CBGUSER 000292387 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:10,14,16,9,11,12,13,4,15,17,5,6,7,8,2,3,1/CRV: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/rA:27OOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s4;s6;s7;s8;s9;s2s12s14;s11;s3s13s16;s9;s10;s10;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18812.inp" -scrdir="/scratch/" chk=000292387.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 000292387 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 7 8 15 27 17 5 6 10 7 9 8 11 12 13 14 18 19 20 21 16 22 15 23 17 24 15 25 17 26 1.3737 1.4059 1.3629 0.9933 1.215 1.4547 1.3691 1.4896 1.4173 1.4146 1.4595 1.4646 1.4011 1.3474 1.3847 1.0927 1.1013 1.1028 1.1013 1.3425 1.094 1.3953 1.0898 1.4738 1.088 1.4168 1.0854 1.4911 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 5 5 6 4 4 7 4 4 8 1 1 5 1 1 6 5 5 14 4 4 4 19 19 20 6 6 16 7 7 15 8 8 17 9 9 15 2 2 12 11 11 17 3 3 13 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 27 6 10 10 7 9 9 8 11 11 5 12 12 6 13 13 14 18 18 19 20 21 20 21 21 16 22 22 15 23 23 17 24 24 15 25 25 12 14 14 17 26 26 13 16 16 118.8478 112.6557 118.6373 118.6813 122.6814 118.7652 124.079 117.1558 121.1526 124.6063 114.241 122.8661 113.9576 123.1763 119.7308 114.7326 125.5365 121.5303 119.288 119.1817 111.486 112.9506 111.483 106.4655 107.6488 106.4655 122.3792 116.2292 121.3916 116.9786 121.3455 121.6759 119.8289 123.2582 116.9129 118.9392 120.7016 120.3591 115.6482 122.132 122.2198 122.5943 122.7561 114.6496 122.8612 121.7187 115.42 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 27 27 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 9 9 4 4 7 7 4 4 11 11 4 4 8 8 1 1 5 5 1 1 6 6 5 5 18 18 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 11 11 26 26 1 1 1 1 2 2 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 8 8 15 15 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 5 12 6 13 12 14 7 9 7 9 8 11 8 11 19 20 21 19 20 21 1 12 1 12 14 18 14 18 1 13 1 13 16 22 16 22 15 23 15 23 17 24 17 24 15 25 15 25 17 26 17 26 2 14 2 14 3 16 3 16 2 12 2 12 3 13 3 13 0.001 -179.9982 -0.0076 179.992 179.9991 -0.0014 -0.0058 179.995 179.9985 -0.0007 -0.0006 -179.9993 179.9949 -0.0038 -60.1404 -179.9735 60.1955 119.8641 0.0309 -119.8 0.0058 -179.995 -179.995 0.0042 179.9959 -0.0015 -0.0033 179.9994 0.0075 -179.992 -179.9937 0.0067 179.9928 -0.0097 -0.0059 179.9916 179.9972 -0.0036 -0.0021 179.9971 -179.9993 -0.0001 0.0003 179.9995 0.0004 179.9998 179.9977 -0.0028 -0.0018 179.9985 -179.9991 0.0012 179.9985 -0.0011 -0.0007 179.9997 179.9974 -0.0079 -0.0017 179.9929 -179.9976 0.0019 0.003 -179.9975 -179.9965 0.0088 0.0032 -179.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 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= 7503 NPrTT= 39168 LenC2= 6768 LenP2D= 23067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.60D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00904 0.00998 0.01208 0.01514 0.01547 0.01659 0.01715 0.01794 0.01855 0.01929 0.01932 0.01993 0.02006 0.02037 0.02057 0.02069 0.02099 0.02114 0.02160 0.02183 0.02270 0.02286 0.07071 0.07354 0.14438 0.15690 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16187 0.16329 0.21373 0.22485 0.22784 0.23291 0.24040 0.24657 0.24832 0.24965 0.25000 0.25088 0.26359 0.28651 0.31497 0.33046 0.33494 0.33536 0.33553 0.34027 0.34327 0.34493 0.34809 0.34863 0.35045 0.35262 0.35580 0.36273 0.38750 0.39536 0.41176 0.42673 0.43590 0.44804 0.45798 0.47895 0.48962 0.49594 0.51343 0.53009 0.56474 0.57620 0.77598 RFO step: Lambda=-5.38496018D-07. 1 2 0.00031264 0.00000006 0.00000005 0.00000002 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 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 2.63378 2.67740 2.64109 1.87013 2.42705 2.75545 2.65471 2.85915 2.70669 2.69537 2.76966 2.75277 2.65265 2.60044 2.65010 2.06647 2.09100 2.07502 2.09101 2.60021 2.06731 2.66144 2.06329 2.76791 2.06597 2.69040 2.07259 2.79956 2.07045 2.09774 1.94487 2.07428 2.06054 2.14837 2.08808 2.16091 2.03420 2.10104 2.17307 2.00908 2.11644 2.02262 2.14412 2.08880 2.03176 2.16263 2.12611 2.08452 2.07255 1.93234 1.97138 1.93233 1.87744 1.86873 1.87745 2.13212 2.07346 2.07761 2.06996 2.10454 2.10869 2.10799 2.10525 2.06995 2.08525 2.09782 2.10011 2.03540 2.14105 2.10673 2.13496 2.11865 2.02958 2.14284 2.12075 2.01960 0.00004 -3.14155 -0.00005 3.14154 3.14158 -0.00001 -0.00005 3.14154 3.14156 -0.00003 0.00004 -3.14158 -3.14157 0.00000 -1.03456 -3.14126 1.03522 2.10705 0.00035 -2.10636 0.00001 -3.14158 -3.14158 0.00002 3.14158 -0.00002 -0.00001 3.14157 0.00001 -3.14158 -3.14156 0.00003 3.14158 0.00000 -0.00003 3.14157 3.14159 0.00000 -0.00001 3.14159 -3.14155 0.00002 0.00004 -3.14158 0.00000 3.14159 -3.14158 0.00001 -0.00004 3.14158 3.14154 -0.00002 3.14159 0.00000 -0.00001 3.14159 -3.14143 -0.00011 0.00019 3.14151 -3.14158 0.00001 0.00001 -3.14158 3.14143 0.00011 -0.00019 -3.14151 -0.00005 -0.00022 -0.00024 -0.00010 0.00001 -0.00007 0.00000 -0.00004 -0.00003 -0.00007 0.00015 0.00014 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00001 0.00001 -0.00011 0.00000 0.00002 0.00000 0.00002 0.00000 0.00010 -0.00003 0.00007 0.00000 0.00005 -0.00003 -0.00001 -0.00014 0.00014 0.00002 -0.00008 0.00006 -0.00005 0.00010 -0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00006 0.00004 0.00004 0.00004 -0.00005 -0.00003 -0.00005 0.00001 -0.00004 0.00003 -0.00009 0.00006 0.00003 -0.00004 0.00006 -0.00003 -0.00002 0.00000 0.00002 -0.00009 0.00004 0.00005 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00004 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00009 0.00000 -0.00004 -0.00011 0.00000 0.00003 0.00004 0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00009 0.00005 0.00007 0.00005 0.00014 0.00005 -0.00003 -0.00010 -0.00002 -0.00011 0.00013 0.00001 -0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00003 0.00006 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00004 0.00001 -0.00005 0.00003 0.00006 -0.00009 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 0.00004 0.00000 -0.00003 0.00004 0.00000 -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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00010 -0.00059 -0.00052 -0.00014 0.00003 -0.00005 -0.00017 -0.00022 -0.00016 -0.00015 0.00036 0.00033 0.00009 0.00007 -0.00004 0.00012 -0.00002 0.00008 -0.00002 -0.00023 0.00005 0.00006 -0.00006 0.00004 -0.00008 0.00014 -0.00016 0.00009 -0.00006 0.00024 0.00006 0.00006 -0.00020 0.00015 0.00001 -0.00014 0.00013 -0.00012 0.00025 -0.00013 -0.00011 -0.00008 0.00019 -0.00007 -0.00001 0.00009 -0.00009 -0.00018 0.00027 0.00033 0.00011 0.00033 -0.00037 -0.00009 -0.00037 0.00004 -0.00038 0.00034 -0.00041 0.00034 0.00007 -0.00018 0.00041 -0.00023 -0.00010 -0.00003 0.00013 -0.00040 0.00011 0.00028 -0.00002 0.00012 -0.00011 -0.00007 -0.00013 0.00020 -0.00003 -0.00002 0.00003 0.00006 0.00000 0.00000 0.00003 0.00001 0.00004 0.00003 -0.00002 0.00007 -0.00003 0.00005 -0.00020 -0.00004 0.00011 -0.00018 -0.00003 0.00013 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00009 -0.00012 0.00001 0.00005 0.00010 0.00013 -0.00001 -0.00001 0.00000 0.00000 -0.00015 -0.00007 -0.00012 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00016 0.00006 0.00013 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00054 0.00037 -0.00062 0.00029 0.00000 0.00000 0.00000 0.00000 0.00051 -0.00039 0.00061 -0.00029 -0.00012 -0.00050 -0.00052 -0.00018 -0.00008 -0.00005 -0.00014 -0.00018 -0.00012 -0.00014 0.00039 0.00036 0.00006 0.00004 -0.00003 0.00013 0.00001 0.00008 0.00001 -0.00023 0.00005 0.00006 -0.00003 0.00014 -0.00003 0.00021 -0.00012 0.00023 -0.00001 0.00021 -0.00004 0.00003 -0.00031 0.00028 0.00002 -0.00019 0.00017 -0.00010 0.00024 -0.00014 -0.00008 -0.00009 0.00017 -0.00008 -0.00003 0.00011 -0.00014 -0.00016 0.00030 0.00030 0.00017 0.00030 -0.00035 -0.00012 -0.00036 0.00004 -0.00038 0.00034 -0.00038 0.00030 0.00008 -0.00014 0.00041 -0.00026 -0.00007 -0.00003 0.00010 -0.00038 0.00013 0.00025 0.00002 0.00014 -0.00016 -0.00004 -0.00007 0.00011 -0.00003 -0.00002 0.00003 0.00006 0.00000 0.00000 0.00003 0.00001 0.00004 0.00003 -0.00002 0.00007 -0.00004 0.00006 -0.00016 -0.00004 0.00008 -0.00015 -0.00003 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00009 -0.00012 0.00001 0.00005 0.00010 0.00013 -0.00001 -0.00001 0.00000 0.00000 -0.00016 -0.00008 -0.00013 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00017 0.00006 0.00013 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00056 0.00038 -0.00064 0.00030 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00040 0.00062 -0.00030 2.63367 2.67690 2.64057 1.86995 2.42696 2.75540 2.65457 2.85897 2.70657 2.69523 2.77005 2.75313 2.65271 2.60048 2.65006 2.06660 2.09101 2.07510 2.09102 2.59997 2.06736 2.66150 2.06325 2.76804 2.06594 2.69061 2.07247 2.79978 2.07044 2.09795 1.94483 2.07431 2.06023 2.14864 2.08809 2.16072 2.03437 2.10093 2.17331 2.00894 2.11637 2.02253 2.14429 2.08872 2.03172 2.16274 2.12597 2.08436 2.07285 1.93264 1.97155 1.93263 1.87709 1.86862 1.87710 2.13216 2.07308 2.07795 2.06958 2.10484 2.10877 2.10784 2.10566 2.06968 2.08518 2.09779 2.10021 2.03502 2.14118 2.10698 2.13498 2.11878 2.02942 2.14279 2.12069 2.01970 0.00002 -3.14157 -0.00002 -3.14159 3.14158 -0.00001 -0.00002 3.14155 -3.14158 -0.00001 0.00002 -3.14150 3.14158 0.00005 -1.03473 -3.14130 1.03530 2.10690 0.00033 -2.10626 0.00001 -3.14159 -3.14157 0.00002 -3.14159 -0.00001 -0.00001 3.14157 0.00000 3.14157 3.14153 -0.00009 -3.14159 0.00004 0.00007 -3.14148 3.14158 -0.00001 -0.00001 3.14159 3.14148 -0.00006 -0.00009 3.14156 0.00000 3.14159 -3.14158 0.00001 0.00012 -3.14155 -3.14151 0.00001 3.14159 0.00000 -0.00001 3.14158 3.14120 0.00026 -0.00045 -3.14138 -3.14159 0.00001 0.00001 -3.14158 -3.14123 -0.00029 0.00043 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000048 0.001418 0.000313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.732435e-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 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 7 8 15 27 17 5 6 10 7 9 8 11 12 13 14 18 19 20 21 16 22 15 23 17 24 15 25 17 26 1.3937 1.4168 1.3976 0.9896 1.2843 1.4581 1.4048 1.513 1.4323 1.4263 1.4656 1.4567 1.4037 1.3761 1.4024 1.0935 1.1065 1.0981 1.1065 1.376 1.094 1.4084 1.0918 1.4647 1.0933 1.4237 1.0968 1.4815 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 15 5 5 6 4 4 7 4 4 8 1 1 5 1 1 6 5 5 14 4 4 4 19 19 20 6 6 16 7 7 15 8 8 17 9 9 15 2 2 12 11 11 17 3 3 13 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 27 6 10 10 7 9 9 8 11 11 5 12 12 6 13 13 14 18 18 19 20 21 20 21 21 16 22 22 15 23 23 17 24 24 15 25 25 12 14 14 17 26 26 13 16 16 120.1917 111.4326 118.8472 118.0604 123.0923 119.638 123.811 116.551 120.3805 124.5078 115.1117 121.2634 115.8877 122.8489 119.6792 116.4111 123.9098 121.8174 119.4341 118.7486 110.7149 112.952 110.7144 107.5693 107.0706 107.57 122.1613 118.8006 119.0382 118.6001 120.581 120.8188 120.7788 120.622 118.5991 119.4758 120.1965 120.3277 116.6199 122.6733 120.7068 122.3242 121.3894 116.2864 122.7755 121.5102 115.7143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 7 7 27 27 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 9 9 4 4 7 7 4 4 11 11 4 4 8 8 1 1 5 5 1 1 6 6 5 5 18 18 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 11 11 26 1 1 1 1 2 2 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 8 8 15 15 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 5 12 6 13 12 14 7 9 7 9 8 11 8 11 19 20 21 19 20 21 1 12 1 12 14 18 14 18 1 13 1 13 16 22 16 22 15 23 15 23 17 24 17 24 15 25 15 25 17 26 17 26 2 14 2 14 3 16 3 16 2 12 2 12 3 13 3 0.0025 -179.9978 -0.0031 -180.0032 179.9994 -0.0005 -0.0029 179.997 -180.0018 -0.0019 0.0022 -179.999 180.0011 -0.0002 -59.2762 -179.981 59.3136 120.725 0.0201 -120.6853 0.0006 -179.9992 -179.9994 0.0009 -180.0005 -0.0011 -0.0006 179.9988 0.0008 180.0008 180.0019 0.0019 -180.0006 -0.0002 -0.0018 -180.0014 179.9997 -0.0001 -0.0005 179.9997 180.0024 0.001 0.0023 180.001 -0.0002 179.9999 -179.9995 0.0005 -0.0025 -180.0007 -180.0029 -0.0011 179.9998 -0.0003 -0.0003 179.9996 180.0095 -0.0063 0.0108 -180.005 -179.9995 0.0006 0.0004 -179.9994 -180.0091 0.0065 -0.0109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:10,14,16,9,11,12,13,4,15,17,5,6,7,8,2,3,1/CRV: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/rA:27OOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s4;s6;s7;s8;s9;s2s12s14;s11;s3s13s16;s9;s10;s10;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.660875 0.000000 4.683186 9.337832 0.000000 2.865331 5.624217 5.513184 0.000000 2.451248 4.172215 6.307309 1.454710 0.000000 2.478222 6.337709 4.144916 1.369054 2.428883 0.000000 1.373670 3.606277 5.913812 2.471655 1.417260 2.793162 0.000000 1.405863 5.947244 3.556940 2.464072 2.821392 1.459466 2.393107 0.000000 3.702252 3.674662 7.717925 2.534420 1.414568 3.749981 2.416540 4.232545 0.000000 4.353968 6.530942 6.471857 1.489579 2.532781 2.509080 3.824934 3.852175 2.965328 0.000000 3.760450 7.801382 3.581272 2.509358 3.815764 1.464592 4.250979 2.455667 5.038750 3.005558 0.000000 2.326623 2.334592 7.006923 3.782837 2.478918 4.192466 1.401119 3.630205 2.830905 5.010982 5.646486 0.000000 2.318832 6.974308 2.364606 3.721770 4.165389 2.496285 3.580462 1.347397 5.573214 5.003856 2.853955 4.642493 0.000000 4.158099 2.432822 8.594538 3.796594 2.442767 4.870375 2.786727 5.038409 1.384714 4.350042 6.249683 2.462105 6.317582 0.000000 3.600226 1.362863 8.264522 4.263396 2.810223 5.025878 2.384040 4.774741 2.413150 5.186784 6.484248 1.395267 5.907905 1.416780 0.000000 4.195301 8.627893 2.367375 3.725383 4.886617 2.460365 5.021617 2.789734 6.202598 4.347854 1.342538 6.359079 2.506406 7.324331 7.371080 0.000000 3.694867 8.346038 1.214961 4.298249 5.122638 2.930160 4.832770 2.441931 6.527824 5.285728 2.486476 6.012989 1.473788 7.450114 7.209694 1.491106 0.000000 4.607610 4.567686 8.246188 2.775699 2.169647 4.128938 3.411923 4.907501 1.092718 2.611723 5.219699 3.923604 6.251999 2.141725 3.404276 6.487870 7.034344 0.000000 4.853152 6.524396 7.173268 2.152559 2.844399 3.237680 4.176957 4.490417 2.943309 1.101324 3.760709 5.229335 5.667091 4.261873 5.229067 5.075146 5.994436 2.402123 0.000000 4.916423 7.576996 6.149441 2.171648 3.479167 2.662356 4.641427 4.118948 4.059592 1.102781 2.568233 5.921540 5.067532 5.443549 6.222104 3.858885 5.032863 3.694369 1.765650 0.000000 4.853109 6.525062 7.172476 2.152525 2.844738 3.237295 4.177185 4.490087 2.944001 1.101328 3.760070 5.229735 5.666585 4.262612 5.229679 5.074401 5.993715 2.402981 1.778006 1.765653 0.000000 4.643609 8.313264 4.490486 2.729531 4.172481 2.181356 4.900602 3.440220 5.195508 2.633180 1.094047 6.297315 3.947047 6.510740 6.961380 2.128261 3.488784 5.144887 3.351163 1.849497 3.350565 0.000000 2.546577 2.575092 7.022462 4.648605 3.465333 4.815542 2.176986 3.951623 3.920662 5.971153 6.215917 1.089758 4.706280 3.454586 2.175136 6.741353 6.158105 5.013362 6.229223 6.817528 6.229565 6.984657 0.000000 2.558713 6.995552 2.625963 4.610281 4.801396 3.492286 3.930056 2.146382 6.163414 5.972915 3.941140 4.727357 1.087951 6.716325 6.085654 3.487209 2.192534 6.955551 6.599642 6.115336 6.599186 5.034602 4.536976 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2.490821 2.849582 1.465641 2.436387 0.000000 3.726831 3.738161 7.849962 2.544623 1.426327 3.797052 2.431528 4.272703 0.000000 4.389254 6.607652 6.613981 1.512995 2.547706 2.565857 3.865292 3.904403 2.967320 0.000000 3.776320 7.909423 3.666123 2.532609 3.839816 1.456701 4.295758 2.466212 5.072199 3.056878 0.000000 2.370932 2.387619 7.156788 3.805525 2.490612 4.246753 1.403721 3.685270 2.832942 5.038271 5.695556 0.000000 2.373915 7.126358 2.414884 3.769239 4.223651 2.508406 3.659448 1.376095 5.644251 5.072603 2.857033 4.742437 0.000000 4.199904 2.475592 8.745403 3.825968 2.471874 4.935620 2.807345 5.096465 1.402371 4.369573 6.302317 2.461348 6.411216 0.000000 3.663191 1.397602 8.434544 4.312190 2.855021 5.108775 2.417990 4.852506 2.440984 5.230487 6.557458 1.408374 6.025575 1.423700 0.000000 4.232398 8.765118 2.415190 3.782062 4.942121 2.479747 5.092904 2.815810 6.269038 4.432677 1.375970 6.438233 2.494613 7.409026 7.474682 0.000000 3.739267 8.487339 1.284338 4.347335 5.175274 2.943588 4.904514 2.470197 6.591410 5.359125 2.503592 6.100696 1.464714 7.534337 7.316685 1.481461 0.000000 4.632239 4.623378 8.377541 2.787163 2.182474 4.176900 3.430702 4.947974 1.093531 2.605764 5.254471 3.926369 6.319328 2.153512 3.426783 6.556175 7.096456 0.000000 4.874362 6.568772 7.318480 2.167457 2.841774 3.292028 4.195755 4.535506 2.921182 1.106511 3.819441 5.229682 5.733095 4.252948 5.242317 5.167437 6.070169 2.374087 0.000000 4.953951 7.654143 6.297430 2.188743 3.490232 2.713277 4.683727 4.173320 4.057553 1.098054 2.631316 5.952417 5.135472 5.459674 6.266020 3.955271 5.113256 3.682783 1.778654 0.000000 4.874399 6.569213 7.318110 2.167454 2.842031 3.291806 4.195948 4.535360 2.921658 1.106516 3.819036 5.229975 5.732857 4.253443 5.242734 5.167000 6.069781 2.374645 1.779767 1.778666 0.000000 4.679525 8.451442 4.545715 2.786701 4.230957 2.203231 4.973238 3.466202 5.265807 2.721465 1.093975 6.371491 3.951005 6.598779 7.065185 2.133396 3.487418 5.219196 3.453687 1.951419 3.453224 0.000000 2.586839 2.612648 7.170110 4.671485 3.475638 4.865172 2.173028 4.002666 3.924776 6.002383 6.265062 1.091846 4.807219 3.454694 2.179743 6.818423 6.247449 5.018215 6.233977 6.854493 6.234230 7.055364 0.000000 2.584103 7.118266 2.685991 4.640403 4.835267 3.495618 3.976137 2.149766 6.210712 6.028894 3.950287 4.801052 1.093263 6.783392 6.174610 3.490917 2.207633 7.001494 6.649424 6.176694 6.649237 5.044256 4.614939 0.000000 5.296492 2.741646 9.816705 4.713755 3.462327 5.917606 3.904108 6.171961 2.171808 5.002780 7.234472 3.453592 7.497977 1.096768 2.192426 8.397346 8.593300 2.479985 4.752814 6.099363 4.753361 7.430425 4.360889 7.880115 0.000000 5.326876 9.843871 2.640336 4.687876 5.939719 3.480192 6.173114 3.910675 7.218774 5.100613 2.159663 7.527666 3.474274 8.411561 8.539914 1.095635 2.198360 7.409510 5.813585 4.427830 5.813095 2.477733 7.913322 4.381970 9.371506 0.000000 5.591295 0.989629 10.379295 6.178041 4.729908 7.072960 4.399486 6.828702 3.933026 6.893400 8.512718 3.235275 7.964825 2.542956 1.985812 9.458228 9.285917 4.645359 6.760541 7.974137 6.761031 8.960320 3.586450 8.023879 2.386240 10.519794 0.000000 1.1035873 0.2742036 0.2199376 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= 185 185 185 185 185 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 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= 7503 NPrTT= 39168 LenC2= 6750 LenP2D= 22918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.79D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.855745123613 -763.831897112230 0.023848011383 -763.632097190251 0.199799921979 -763.953841779132 -0.321744588881 -764.086424231313 -0.132582452181 -764.153346957811 -0.066922726498 -764.160274872362 -0.006927914551 -764.164710352037 -0.004435479676 -764.165530652051 -0.000820300014 -764.165548554651 -0.000017902600 -764.165559934402 -0.000011379751 -764.165525601449 0.000034332953 -764.165523248097 0.000002353352 -764.165526068369 -0.000002820272 -764.165526023595 0.000000044774 -764.165526107632 -0.000000084037 -764.165526111596 -0.000000003963 -764.165526111758 -0.000000000163 -764.165526111796 -0.000000000038 -764.165526111794 0.000000000002 -764.165526112 20 7.613853446807e+02 -3.990898895780e+03 1.361145906391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.06403451e+00 2.24424080e+00 -1.46958990e-05 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 8 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 0.004122807 -0.000530470 -0.000002013 -0.028637998 -0.013020482 0.000000445 0.078065036 -0.049936818 0.000013446 -0.019048174 0.005105863 0.000002293 0.006317269 0.004231477 0.000000429 0.029226192 -0.012237231 -0.000002109 -0.012230583 -0.011721429 0.000000273 -0.014941927 0.002573303 0.000000222 0.004975047 0.011701858 -0.000003630 0.005309955 0.013960775 -0.000005052 -0.029262058 0.017707049 -0.000004874 0.004969238 0.005330749 -0.000000676 0.027776352 -0.003609658 0.000004364 -0.002646684 -0.004287951 0.000001775 0.003997814 0.005394675 -0.000000299 0.021270778 -0.016468582 0.000005449 -0.071145886 0.044250916 -0.000020250 0.000087017 0.000829017 0.000001655 -0.003137551 0.000824427 -0.001979047 -0.002896097 -0.001003537 0.000000987 -0.003137024 0.000826311 0.001983175 0.004393527 -0.000464611 0.000002178 -0.000000802 -0.000501614 0.000000914 -0.003321677 -0.002834693 0.000000454 -0.006874308 0.003104788 0.000000167 0.003406041 0.003162368 0.000000183 0.003363698 -0.002386499 -0.000000459 0.078065036 0.016458661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.178085600922 -764.178093255687 -0.000007654765 -764.178092265059 0.000000990628 -764.178093326499 -0.000001061441 -764.178093455754 -0.000000129254 -764.178093465481 -0.000000009727 -764.178093468023 -0.000000002542 -764.178093468152 -0.000000000129 -764.178093468180 -0.000000000028 -764.178093468149 0.000000000031 -764.178093468 10 7.605327021191e+02 -3.963551575802e+03 1.347936313058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V V V V V V V -18.838710 -18.822457 -18.720499 -10.002935 -10.002163 -9.989508 -9.964552 -9.962335 -9.947363 -9.947084 -9.942690 -9.938264 -9.929352 -9.926726 -9.922330 -9.912192 -9.900902 -1.024778 -1.001913 -0.908768 -0.816570 -0.799203 -0.751564 -0.723993 -0.694537 -0.686344 -0.668588 -0.613451 -0.602348 -0.570177 -0.554927 -0.544363 -0.504298 -0.493483 -0.464537 -0.453175 -0.431714 -0.426064 -0.419267 -0.413165 -0.402819 -0.398148 -0.383451 -0.381895 -0.380737 -0.373743 -0.352895 -0.346396 -0.337582 -0.327436 -0.324205 -0.319777 -0.302655 -0.300818 -0.260026 -0.247058 -0.222577 -0.190111 -0.177758 -0.121100 -0.063938 -0.049222 -0.036396 0.007411 0.007611 0.041532 0.071828 0.073507 0.082407 0.097485 0.109914 0.113723 0.121669 0.123813 0.137325 0.145898 0.154139 0.157863 0.167663 0.172273 0.180615 0.187521 0.194774 0.213911 0.219370 0.224138 0.231951 0.248337 0.253766 0.268048 0.272668 0.279236 0.282938 0.297115 0.302145 0.304212 0.317757 0.320241 0.324240 0.331974 0.338374 0.339384 0.356725 0.357093 0.360603 0.371591 0.373850 0.377668 0.381718 0.383255 0.392651 0.408049 0.412809 0.424283 0.432899 0.449685 0.451762 0.460397 0.461517 0.484100 0.497707 0.504217 0.511686 0.516572 0.541097 0.543338 0.581130 0.591311 0.596721 0.603559 0.622640 0.650666 0.671839 0.680519 0.696590 0.704322 0.723958 0.748483 0.769691 0.790116 0.819287 0.827944 0.836431 0.858496 0.870605 0.889017 0.901114 0.932646 0.942847 0.958316 0.976410 0.980086 1.001075 1.009631 1.033666 1.049948 1.057377 1.063173 1.082809 1.132339 1.148110 1.158059 1.220689 1.234834 1.254577 1.286115 1.342946 1.357355 1.428396 1.443934 1.678792 1.715139 1.778411 22.229459 22.416834 22.484987 22.533301 22.543896 22.562888 22.566291 22.606832 22.662051 22.678638 22.693700 22.735882 22.751453 22.786082 41.486501 41.528620 41.587952 29.114775 29.116659 29.117800 15.957193 15.954285 15.954768 15.956827 15.954933 15.952551 15.953024 15.954373 15.954349 15.952721 15.954167 15.955117 15.954016 15.952508 2.549187 2.587112 2.585324 1.593572 1.595898 1.611351 1.688959 1.745290 1.699739 1.545733 1.723779 1.700607 1.570509 1.670961 1.594428 1.513483 1.471943 1.527010 1.562883 1.517582 1.210059 1.251994 1.490235 1.337228 1.121211 1.479647 1.573594 1.426613 1.581224 1.404608 1.309335 2.013562 1.780611 2.231348 1.460900 1.428523 1.932343 1.220213 1.538798 1.571842 1.751619 2.385426 1.724093 1.550631 1.715053 1.528455 1.524195 1.860372 2.016553 1.449041 1.634945 1.930898 1.380300 1.809792 1.370064 1.281871 1.307006 1.661318 1.437524 1.634808 1.284372 1.448469 1.594142 1.540027 1.445397 1.975560 1.731075 1.247908 1.889601 1.048158 1.311643 1.741873 1.266128 1.479517 1.751153 1.466226 1.610191 1.344965 1.735195 1.421680 1.439872 1.941590 1.911686 1.891111 1.354538 1.483053 1.765278 2.259359 2.207253 2.238592 2.176957 1.444959 1.878456 1.462146 2.304937 2.204725 1.408833 2.494858 2.354120 1.491175 2.328013 1.468933 2.200803 2.242043 1.646078 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85935 0.94615 0.90801 0.98086 1.20711 1.25686 0.15573 0.37264 0.45048 1.13231 0.85943 0.95024 0.89749 0.97758 1.16986 1.30684 0.19740 0.40039 0.52279 1.13255 0.85915 0.97564 0.86964 1.12411 1.25640 0.97426 0.29707 0.39716 0.37186 1.17442 0.81378 0.75704 0.41725 0.92075 0.91089 0.72617 -0.09530 -0.09272 0.21607 1.17425 0.81387 0.74448 0.46575 0.92108 0.89399 0.82725 -0.12104 -0.18845 0.23624 1.17429 0.81382 0.74834 0.48372 0.93057 0.89123 0.80222 -0.11493 -0.20587 0.22856 1.17442 0.81373 0.77271 0.33941 0.81452 0.91425 0.80846 -0.01602 -0.01903 0.19297 1.17446 0.81371 0.77357 0.34176 0.79880 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22 23 24 25 26 27 O O 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 -0.269483 -0.414322 -0.257836 0.251636 0.232584 0.248072 0.204582 0.221545 -0.347362 -0.810579 -0.340162 -0.504432 -0.523476 -0.427951 0.322660 -0.363850 0.155881 0.248921 0.245381 0.245870 0.245397 0.217946 0.293254 0.282319 0.228137 0.251687 0.363580 0.00000 -3.28393582e+00 2.39956310e+00 1.97302723e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3469 6.0991 0.0005 10.3378 -103.7886 -92.6853 -101.7484 8.3425 0.0006 -0.0006 -4.3812 6.7222 -2.3410 8.3425 0.0006 -0.0006 -293.5293 14.8460 0.0231 -5.6328 94.3358 0.0205 4.3361 -7.2708 0.0079 -0.0043 -4493.4081 -1230.8528 -113.3805 304.1224 0.0593 9.8865 -0.0035 0.0522 -0.0001 -1121.0652 -837.9497 -245.2287 -0.0222 0.0186 -2.9156 0 -764.1780935 4.505E-9 7.738E-5 -3.2572821,4.9977646,-1.7404825,6.2024439,0.0004583,-0.0004295 C01 [X(C14H10O3)] -3.2839358 2.3995631 0.0001973 @ 0.000152943 0.000153202 -0.000000450 0.000148776 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AuxInfo=1/0/N:10,14,16,9,11,12,13,4,15,17,5,6,7,8,2,3,1/CRV: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/rA:27OOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s4;s6;s7;s8;s9;s2s12s14;s11;s3s13s16;s9;s10;s10;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000292387 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:10,14,16,9,11,12,13,4,15,17,5,6,7,8,2,3,1/CRV: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/rA:27OOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s4;s6;s7;s8;s9;s2s12s14;s11;s3s13s16;s9;s10;s10;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19257.inp" -scrdir="/scratch/" chk=000292387-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 000292387 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000077 0.001873 0.000523 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.841545e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.9045045559 190 448 190 59 59 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 0 216.1479999999999 AuxInfo=1/0/N:10,14,16,9,11,12,13,4,15,17,5,6,7,8,2,3,1/CRV: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/rA:27OOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s4;s6;s7;s8;s9;s2s12s14;s11;s3s13s16;s9;s10;s10;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757765 0.000000 4.788777 9.539107 0.000000 2.877702 5.707815 5.631660 0.000000 2.462938 4.251622 6.427940 1.458120 0.000000 2.492358 6.454404 4.227737 1.404812 2.464995 0.000000 1.393737 3.672223 6.048375 2.498650 1.432319 2.844252 0.000000 1.416817 6.058107 3.649760 2.490822 2.849582 1.465641 2.436386 0.000000 3.726830 3.738162 7.849961 2.544622 1.426327 3.797052 2.431528 4.272703 0.000000 4.389253 6.607652 6.613980 1.512994 2.547706 2.565857 3.865292 3.904403 2.967319 0.000000 3.776320 7.909424 3.666122 2.532610 3.839816 1.456701 4.295758 2.466212 5.072198 3.056878 0.000000 2.370932 2.387619 7.156788 3.805525 2.490612 4.246753 1.403721 3.685269 2.832942 5.038270 5.695556 0.000000 2.373915 7.126358 2.414884 3.769239 4.223651 2.508406 3.659448 1.376095 5.644251 5.072603 2.857032 4.742436 0.000000 4.199904 2.475593 8.745403 3.825968 2.471874 4.935619 2.807346 5.096465 1.402372 4.369572 6.302318 2.461348 6.411216 0.000000 3.663191 1.397602 8.434543 4.312190 2.855021 5.108775 2.417990 4.852506 2.440984 5.230487 6.557458 1.408374 6.025575 1.423701 0.000000 4.232398 8.765118 2.415189 3.782063 4.942121 2.479748 5.092904 2.815810 6.269037 4.432678 1.375970 6.438233 2.494613 7.409027 7.474682 0.000000 3.739267 8.487339 1.284337 4.347336 5.175274 2.943588 4.904514 2.470198 6.591410 5.359125 2.503592 6.100696 1.464714 7.534337 7.316685 1.481461 0.000000 4.632238 4.623378 8.377540 2.787163 2.182474 4.176900 3.430702 4.947975 1.093531 2.605764 5.254472 3.926370 6.319328 2.153513 3.426783 6.556175 7.096456 0.000000 4.874362 6.568772 7.318480 2.167457 2.841774 3.292029 4.195755 4.535506 2.921182 1.106511 3.819441 5.229682 5.733095 4.252948 5.242318 5.167438 6.070170 2.374087 0.000000 4.953951 7.654143 6.297430 2.188743 3.490232 2.713277 4.683727 4.173321 4.057553 1.098054 2.631317 5.952418 5.135473 5.459674 6.266020 3.955272 5.113257 3.682782 1.778654 0.000000 4.874398 6.569213 7.318109 2.167454 2.842031 3.291806 4.195948 4.535361 2.921658 1.106516 3.819036 5.229975 5.732857 4.253443 5.242734 5.167000 6.069782 2.374644 1.779767 1.778666 0.000000 4.679524 8.451442 4.545714 2.786701 4.230957 2.203230 4.973237 3.466202 5.265806 2.721465 1.093975 6.371490 3.951005 6.598778 7.065185 2.133396 3.487419 5.219196 3.453687 1.951419 3.453224 0.000000 2.586839 2.612647 7.170110 4.671486 3.475638 4.865172 2.173028 4.002666 3.924776 6.002382 6.265062 1.091846 4.807220 3.454694 2.179742 6.818423 6.247449 5.018215 6.233977 6.854494 6.234230 7.055364 0.000000 2.584103 7.118265 2.685991 4.640404 4.835267 3.495618 3.976137 2.149766 6.210712 6.028894 3.950287 4.801052 1.093263 6.783392 6.174610 3.490917 2.207633 7.001494 6.649424 6.176695 6.649237 5.044256 4.614939 0.000000 5.296491 2.741646 9.816704 4.713755 3.462327 5.917605 3.904108 6.171961 2.171808 5.002779 7.234472 3.453591 7.497977 1.096767 2.192426 8.397346 8.593300 2.479986 4.752814 6.099363 4.753361 7.430424 4.360888 7.880114 0.000000 5.326876 9.843871 2.640335 4.687876 5.939718 3.480192 6.173114 3.910675 7.218773 5.100613 2.159663 7.527665 3.474273 8.411561 8.539913 1.095635 2.198360 7.409509 5.813585 4.427830 5.813095 2.477732 7.913322 4.381970 9.371505 0.000000 5.591294 0.989629 10.379294 6.178040 4.729907 7.072960 4.399486 6.828702 3.933026 6.893400 8.512718 3.235274 7.964824 2.542956 1.985812 9.458228 9.285917 4.645359 6.760541 7.974137 6.761030 8.960319 3.586449 8.023879 2.386239 10.519793 0.000000 C14H10O3 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 0 216.1479999999999 AuxInfo=1/0/N:10,14,16,9,11,12,13,4,15,17,5,6,7,8,2,3,1/CRV: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/rA:27OOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s4;s6;s7;s8;s9;s2s12s14;s11;s3s13s16;s9;s10;s10;s10;s11;s12;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1035873 0.2742036 0.2199376 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= 7503 NPrTT= 39168 LenC2= 6750 LenP2D= 22918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.79D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.863787388705 -763.822898142542 0.040889246163 -763.653523994194 0.169374148349 -763.870912561144 -0.217388566951 -764.114040902531 -0.243128341387 -764.157507089426 -0.043466186895 -764.171483816911 -0.013976727485 -764.177091394720 -0.005607577809 -764.178039720306 -0.000948325586 -764.178088893049 -0.000049172743 -764.178129641874 -0.000040748825 -764.178131547280 -0.000001905406 -764.178093049964 0.000038497316 -764.178091614450 0.000001435514 -764.178093365591 -0.000001751141 -764.178093351583 0.000000014008 -764.178093422041 -0.000000070458 -764.178093422940 -0.000000000899 -764.178093422997 -0.000000000057 -764.178093423027 -0.000000000030 -764.178093423 20 7.605327047359e+02 -3.963551653308e+03 1.347936350593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121552. 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= 18145 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= 9.20D-15 1.19D-09 XBig12= 3.05D+03 5.00D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 1.10D+03 6.55D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 5.72D+00 2.08D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 4.88D-03 6.86D-03. 66 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 7.60D-07 1.06D-04. 17 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 1.49D-10 1.72D-06. 2 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 9.29D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 409 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.737 -24.367 169.506 -0.007 0.002 66.080 1098.423 -188.175 396.258 -0.027 0.011 101.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1567.600S 2018-04-10T02:58:08.000+02:00 -18.83871 -18.82246 -18.72050 -10.00294 -10.00216 -9.98951 -9.96455 -9.96233 -9.94736 -9.94708 -9.94269 -9.93826 -9.92935 -9.92673 -9.92233 -9.91219 -9.90090 -1.02478 -1.00191 -0.90877 -0.81657 -0.79920 -0.75156 -0.72399 -0.69454 -0.68634 -0.66859 -0.61345 -0.60235 -0.57018 -0.55493 -0.54436 -0.50430 -0.49348 -0.46454 -0.45317 -0.43171 -0.42606 -0.41927 -0.41316 -0.40282 -0.39815 -0.38345 -0.38190 -0.38074 -0.37374 -0.35290 -0.34640 -0.33758 -0.32744 -0.32421 -0.31978 -0.30266 -0.30082 -0.26003 -0.24706 -0.22258 -0.19011 -0.17776 -0.12110 -0.06394 -0.04922 -0.03640 0.00741 0.00761 0.04153 0.07183 0.07351 0.08241 0.09749 0.10991 0.11372 0.12167 0.12381 0.13733 0.14590 0.15414 0.15786 0.16766 0.17227 0.18062 0.18752 0.19477 0.21391 0.21937 0.22414 0.23195 0.24834 0.25377 0.26805 0.27267 0.27924 0.28294 0.29711 0.30214 0.30421 0.31776 0.32024 0.32424 0.33197 0.33837 0.33938 0.35673 0.35709 0.36060 0.37159 0.37385 0.37767 0.38172 0.38326 0.39265 0.40805 0.41281 0.42428 0.43290 0.44968 0.45176 0.46040 0.46152 0.48410 0.49771 0.50422 0.51169 0.51657 0.54110 0.54334 0.58113 0.59131 0.59672 0.60356 0.62264 0.65067 0.67184 0.68052 0.69659 0.70432 0.72396 0.74848 0.76969 0.79012 0.81929 0.82794 0.83643 0.85850 0.87061 0.88902 0.90111 0.93265 0.94285 0.95832 0.97641 0.98009 1.00108 1.00963 1.03367 1.04995 1.05738 1.06317 1.08281 1.13234 1.14811 1.15806 1.22069 1.23483 1.25458 1.28611 1.34295 1.35735 1.42840 1.44393 1.67879 1.71514 1.77841 22.22946 22.41683 22.48499 22.53330 22.54390 22.56289 22.56629 22.60683 22.66205 22.67864 22.69370 22.73588 22.75145 22.78608 41.48650 41.52862 41.58795 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 O 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 -0.269483 -0.414322 -0.257835 0.251636 0.232583 0.248071 0.204583 0.221547 -0.347362 -0.810579 -0.340162 -0.504431 -0.523476 -0.427952 0.322660 -0.363850 0.155880 0.248921 0.245381 0.245869 0.245397 0.217946 0.293254 0.282318 0.228138 0.251688 0.363580 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 O O O C C C C C C C C C C C C C C -0.269483 -0.050742 -0.257835 0.251636 0.232583 0.248071 0.204583 0.221547 -0.098441 -0.073931 -0.122216 -0.211177 -0.241158 -0.199814 0.322660 -0.112163 0.155880 0.00000 -3.28358406e+00 2.40003199e+00 1.96745099e-04 3.63736914e+02 -2.43665613e+01 1.69506047e+02 -7.19124514e-03 2.38267081e-03 6.60804014e+01 -9.9057 -3.9981 -0.0009 0.0003 0.0007 5.3935 55.6827 77.2301 101.5473 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 55.6771 77.2287 101.5291 133.2107 176.7433 176.8062 238.3532 257.6097 290.0247 311.1280 331.6136 348.6267 374.9473 409.1255 428.5948 455.1474 471.4452 478.3725 523.1125 533.3533 579.7064 608.3680 610.9512 633.9113 676.9166 724.6698 735.9680 740.7250 752.8517 793.2633 813.7179 823.4799 867.2144 874.2128 896.0347 929.1968 956.9995 974.0978 1031.0360 1033.8623 1059.3697 1094.2499 1107.5463 1143.7292 1165.4830 1192.4433 1214.9312 1247.7071 1283.3993 1295.1343 1327.3860 1370.6166 1383.8450 1403.0168 1429.3596 1447.0214 1463.5046 1470.7338 1498.8700 1510.0816 1556.7548 1561.9908 1584.5768 1618.0933 1653.0942 2983.4049 3052.0158 3127.7122 3128.8795 3143.2193 3167.3915 3167.7489 3178.4330 3191.9245 3581.9299 6.1417 5.0771 2.3779 1.2584 7.0305 5.5467 4.6609 6.5072 4.2666 5.3815 7.7276 4.8695 1.1224 5.3449 3.0858 2.9651 5.4911 5.9525 4.3806 4.0705 8.7391 6.2019 4.0042 3.1089 6.1257 3.5316 7.1522 7.4645 3.2091 1.5543 1.5883 2.8542 1.5355 1.6808 3.5325 1.3333 3.2596 1.3155 1.5616 4.8962 1.7693 2.7746 1.9289 1.4744 1.3515 1.9804 1.4387 2.0923 1.9249 3.7757 3.1579 2.0499 3.8284 1.3168 7.0545 3.7282 1.4601 1.0452 2.7368 4.6979 6.2220 8.0879 6.5398 6.6866 7.6533 1.0414 1.0968 1.0928 1.0906 1.0858 1.0970 1.0946 1.0928 1.0933 1.0662 0.0112 0.0178 0.0144 0.0132 0.1294 0.1022 0.1560 0.2544 0.2114 0.3069 0.5007 0.3487 0.0930 0.5271 0.3340 0.3619 0.7191 0.8026 0.7063 0.6822 1.7304 1.3524 0.8806 0.7361 1.6538 1.0927 2.2825 2.4130 1.0717 0.5763 0.6196 1.1403 0.6804 0.7568 1.6710 0.6783 1.7589 0.7354 0.9780 3.0834 1.1699 1.9574 1.3941 1.1364 1.0817 1.6592 1.2512 1.9191 1.8680 3.7314 3.2783 2.2689 4.3195 1.5271 8.4918 4.5994 1.8426 1.3320 3.6226 6.3118 8.8842 11.6263 9.6748 10.3148 12.3224 5.4615 6.0192 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