Gaussian 09 GINC-KIMIK2024 CBGUSER 000273398 EM64L-G09RevD.01 13-Mar-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 160.08319999999998 0 1 AuxInfo=1/0/N:12,5,6,7,8,11,9,10,4,1,2,3/CRV:6.3,7.3,8.3,9.1,10.1,12.1/rA:24O1OO1O1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s3s8;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7374.inp" -scrdir="/scratch/" chk=000273398.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 000273398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 11 12 12 12 9 10 24 10 11 6 7 13 14 8 15 16 9 17 18 10 19 20 11 12 21 22 23 1.2045 1.3797 0.9939 1.2073 1.2045 1.5314 1.5316 1.1099 1.1095 1.5321 1.1108 1.1092 1.5037 1.1155 1.1107 1.4982 1.1133 1.1138 1.5558 1.4902 1.1037 1.0987 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 1 1 7 2 2 3 4 4 9 11 11 11 21 21 22 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 24 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 11 11 3 8 8 9 12 12 21 22 23 22 23 23 112.8484 111.2343 110.5523 110.5714 109.5106 109.619 105.176 111.0293 110.5176 110.3745 109.6354 109.7546 105.3779 112.1001 110.4738 110.544 108.6852 109.9572 104.8154 111.0599 111.0776 110.92 110.1035 108.7277 104.751 126.0735 120.1793 113.7457 119.5335 109.4173 131.0459 120.2591 125.5168 114.2238 111.0959 112.345 111.6227 106.8308 107.3062 107.3588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 17 17 18 18 6 6 19 19 20 20 1 1 7 7 4 4 4 9 9 9 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 3 8 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 11 1 11 1 11 2 3 2 3 2 3 4 12 4 12 21 22 23 21 22 23 0.272 -179.1307 -178.9216 59.1897 -56.9798 -57.0278 -178.9165 64.914 59.0335 -62.8552 -179.0247 -178.8178 59.8032 -55.7537 58.6851 -62.6938 -178.2507 -56.2222 -177.6012 66.842 -174.1298 62.9726 -53.0971 -51.728 -174.6256 69.3047 63.5678 -59.3298 -175.3995 0.3683 -179.184 122.7698 -56.7825 -123.0263 57.4214 -159.7693 20.9197 -36.312 144.377 77.9169 -101.3941 -119.1292 60.6786 60.4522 -119.74 123.41 -116.9784 3.6807 -56.386 63.2256 -176.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 124 144 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= 4656 NPrTT= 23724 LenC2= 4106 LenP2D= 13926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.67D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00116 0.00176 0.00235 0.00350 0.00362 0.00860 0.01959 0.02550 0.03106 0.03527 0.03558 0.03608 0.03845 0.04529 0.04816 0.04830 0.05185 0.05268 0.07285 0.07411 0.08216 0.08314 0.09586 0.09676 0.12114 0.12149 0.13082 0.13293 0.14993 0.15726 0.16093 0.16302 0.21765 0.21878 0.21990 0.22200 0.22500 0.24815 0.25005 0.25092 0.25439 0.25747 0.27391 0.29243 0.29593 0.30964 0.32067 0.32132 0.32197 0.32313 0.32504 0.32533 0.32589 0.32659 0.32702 0.33123 0.33369 0.33583 0.33804 0.34846 0.48354 0.48917 0.82961 1.01611 1.02568 RFO step: Lambda=-3.12110462D-09. 1 2 0.00058324 0.00000019 0.00000008 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 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 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 2.38140 2.65614 1.88200 2.36240 2.38020 2.91644 2.90716 2.09295 2.09305 2.91046 2.09193 2.09182 2.86733 2.09792 2.09732 2.86491 2.09364 2.09337 2.94511 2.85768 2.08957 2.08893 2.07884 1.90438 1.95475 1.92228 1.92229 1.90740 1.90730 1.84663 1.95015 1.92337 1.92314 1.90766 1.90758 1.84913 1.98444 1.94595 1.94715 1.88184 1.88402 1.81081 1.97373 1.93934 1.94083 1.88119 1.88204 1.84046 2.16669 2.07853 2.03797 2.12571 1.93589 2.22159 2.08234 2.16513 2.03571 1.92203 1.92331 1.92289 1.84414 1.92363 1.92652 -0.00101 3.13983 3.13901 1.01451 -1.01994 -1.01764 3.14104 1.10659 1.01260 -1.11190 3.13683 3.13387 1.00201 -1.01365 0.99884 -1.13302 3.13450 -1.01434 3.13699 1.12132 3.13472 1.01645 -1.02798 -1.01493 -3.13320 1.10555 1.00153 -1.11674 3.12202 -0.00947 3.13291 2.15746 -0.98335 -2.17959 0.96279 3.13015 -0.01224 -1.00227 2.13852 0.97686 -2.16553 3.13134 -0.01077 -0.01100 3.13008 2.11086 -2.14466 -0.01466 -1.03019 0.99748 3.12748 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00019 -0.00022 -0.00019 -0.00016 -0.00020 -0.00016 -0.00017 -0.00020 -0.00017 -0.00062 -0.00066 -0.00067 -0.00064 -0.00068 -0.00069 -0.00066 -0.00069 -0.00070 0.00002 0.00002 0.00004 0.00004 0.00004 0.00006 0.00004 0.00004 0.00007 0.00014 0.00015 0.00019 0.00020 0.00017 0.00018 0.00003 0.00000 0.00004 0.00001 0.00000 -0.00003 -0.00007 -0.00010 -0.00008 -0.00011 -0.00010 -0.00013 -0.00010 -0.00007 -0.00010 -0.00007 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00004 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00009 0.00004 -0.00003 0.00007 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00004 -0.00001 0.00001 -0.00005 0.00000 0.00002 0.00007 -0.00007 -0.00004 -0.00010 -0.00008 -0.00005 -0.00010 -0.00008 -0.00005 -0.00010 -0.00012 -0.00017 -0.00017 -0.00012 -0.00017 -0.00016 -0.00012 -0.00017 -0.00017 0.00003 -0.00003 -0.00006 0.00002 -0.00004 -0.00007 0.00005 -0.00002 -0.00005 0.00029 0.00026 0.00032 0.00029 0.00034 0.00032 0.00064 0.00070 0.00069 0.00074 0.00077 0.00083 0.00014 0.00014 0.00016 0.00016 -0.00018 -0.00013 -0.00012 -0.00018 -0.00013 -0.00012 0.00002 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00004 0.00004 -0.00005 0.00000 0.00002 0.00001 -0.00007 0.00003 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00004 0.00001 0.00004 0.00006 -0.00026 -0.00026 -0.00028 -0.00024 -0.00024 -0.00027 -0.00025 -0.00025 -0.00027 -0.00074 -0.00083 -0.00083 -0.00076 -0.00085 -0.00085 -0.00078 -0.00087 -0.00087 0.00005 -0.00001 -0.00002 0.00006 0.00000 -0.00001 0.00009 0.00003 0.00002 0.00043 0.00041 0.00051 0.00050 0.00051 0.00050 0.00068 0.00070 0.00073 0.00075 0.00077 0.00080 0.00007 0.00004 0.00009 0.00005 -0.00028 -0.00027 -0.00022 -0.00025 -0.00023 -0.00019 2.38142 2.65618 1.88201 2.36238 2.38021 2.91645 2.90715 2.09294 2.09306 2.91048 2.09193 2.09182 2.86733 2.09792 2.09733 2.86491 2.09363 2.09337 2.94507 2.85767 2.08958 2.08892 2.07884 1.90439 1.95474 1.92229 1.92225 1.90742 1.90732 1.84663 1.95016 1.92338 1.92311 1.90765 1.90757 1.84916 1.98444 1.94599 1.94711 1.88188 1.88397 1.81081 1.97375 1.93935 1.94076 1.88122 1.88201 1.84050 2.16667 2.07853 2.03798 2.12567 1.93591 2.22160 2.08234 2.16512 2.03572 1.92201 1.92336 1.92290 1.84414 1.92359 1.92653 -0.00097 3.13990 3.13875 1.01425 -1.02023 -1.01788 3.14080 1.10632 1.01235 -1.11215 3.13656 3.13313 1.00118 -1.01449 0.99808 -1.13387 3.13365 -1.01512 3.13612 1.12045 3.13477 1.01643 -1.02800 -1.01487 -3.13321 1.10554 1.00162 -1.11671 3.12204 -0.00904 3.13332 2.15797 -0.98285 -2.17908 0.96328 3.13083 -0.01154 -1.00154 2.13928 0.97763 -2.16473 3.13141 -0.01073 -0.01091 3.13013 2.11058 -2.14492 -0.01488 -1.03044 0.99725 3.12729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002062 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.301947e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 11 12 12 12 9 10 24 10 11 6 7 13 14 8 15 16 9 17 18 10 19 20 11 12 21 22 23 1.2602 1.4056 0.9959 1.2501 1.2595 1.5433 1.5384 1.1075 1.1076 1.5401 1.107 1.1069 1.5173 1.1102 1.1099 1.516 1.1079 1.1078 1.5585 1.5122 1.1058 1.1054 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 1 1 7 2 2 3 4 4 9 11 11 11 21 21 22 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 24 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 11 11 3 8 8 9 12 12 21 22 23 22 23 23 109.113 111.9988 110.1383 110.139 109.2862 109.2804 105.804 111.7356 110.2011 110.188 109.3011 109.2961 105.9474 113.6998 111.4944 111.5635 107.8214 107.9461 103.7519 113.0865 111.1159 111.2015 107.784 107.8332 105.4506 124.1422 119.0908 116.7671 121.794 110.9184 127.2876 119.3095 124.0527 116.6377 110.1242 110.1978 110.1736 105.6614 110.2159 110.3816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 17 17 18 18 6 6 19 19 20 20 1 1 7 7 4 4 4 9 9 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 3 8 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 11 1 11 1 11 2 3 2 3 2 3 4 12 4 12 21 22 23 21 22 -0.0581 179.8992 179.8521 58.1271 -58.4383 -58.3066 179.9684 63.403 58.0177 -63.7074 179.7272 179.5575 57.411 -58.0781 57.2292 -64.9173 179.5935 -58.1174 179.7361 64.247 179.606 58.238 -58.899 -58.1514 -179.5194 63.3436 57.3835 -63.9845 178.8785 -0.5425 179.5023 123.6134 -56.3419 -124.8812 55.1636 179.3443 -0.7013 -57.426 122.5283 55.9701 -124.0755 179.4123 -0.6173 -0.6301 179.3403 120.9433 -122.8798 -0.84 -59.0255 57.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 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0.05658 -0.14932 0.02741 0.06453 0.04406 -0.20128 0.14489 -0.00851 0.25735 0.05440 0.00432 0.37230 0.08666 0.01003 0.33394 0.05769 0.01191 -0.35815 0.11716 0.31799 -0.53312 -0.13356 0.06250 -0.23176 -0.12788 0.46784 -0.66662 0.20117 0.06249 0.13046 0.39486 0.05070 0.04269 -0.02018 -0.03111 0.00093 0.12145 -0.44380 -0.01441 0.01653 -0.43132 -0.00858 -0.00812 -0.00189 0.00093 0.00022 -0.00023 0.00088 0.00014 -0.02344 0.00060 0.00046 0.01441 0.00042 0.00001 -0.00003 -0.00009 -0.00085 0.00021 0.00015 0.00130 0.00027 0.00010 0.00018 0.00010 0.01066 0.00035 0.00035 -0.00469 -0.01173 0.01661 -0.01047 0.03639 0.05289 0.06912 -0.04741 0.01747 -0.03153 -0.02867 -0.02086 -0.01399 0.01258 -0.02884 -0.01249 -0.01463 0.01738 0.02017 -0.03320 0.01507 0.05747 0.04235 0.00227 0.03269 0.08392 0.01977 0.00176 -0.00575 0.02548 -0.01044 -0.00559 -0.01077 0.00083 1.34531 -0.04481 -0.27744 0.20760 -0.20773 0.12137 -0.22208 0.01591 -0.19678 -0.40147 -0.02412 0.08462 -0.00048 0.09468 0.51164 -0.62808 -0.20567 0.18993 0.21908 0.06818 -0.21301 -0.02782 -0.21674 -0.03772 -0.07795 -0.15632 0.12586 0.14871 0.19891 0.08694 -0.56602 -0.39785 0.00375 0.14127 0.13112 -0.17854 0.08225 0.13030 0.25864 0.12577 -0.01242 -0.29179 0.04654 0.13516 0.06075 0.05480 0.17326 0.05598 0.02876 0.05220 0.03770 0.10933 -0.14632 -0.98755 -0.39629 -0.17172 -0.89850 -0.07625 -0.21427 0.73733 -0.33317 -0.67514 1.26147 0.49581 -0.21939 -0.10211 0.14683 -0.06089 -0.05990 0.14963 -0.08673 0.36347 0.25013 0.11636 -0.08784 0.23357 -0.25693 -0.47209 -0.23569 0.16240 -0.00860 0.00602 0.28999 -0.00071 0.03037 0.01405 -0.03285 -0.03528 0.02868 0.04492 0.00959 -0.00454 0.00042 0.00280 0.00484 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 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13247 0.85918 0.97827 0.84299 1.34742 1.05908 0.99231 0.41872 0.23779 0.28094 1.13232 0.85943 0.95115 0.87528 1.00130 1.20527 1.25853 0.20580 0.42058 0.51067 1.13245 0.85923 0.97484 0.82831 1.28939 1.09931 1.02343 0.42423 0.21923 0.35426 1.13248 0.85917 0.97865 0.84455 1.22977 1.05614 1.11074 0.39572 0.35299 0.19262 1.17426 0.81425 0.72204 0.61942 0.85504 0.89938 0.91545 0.03879 0.14048 0.18331 1.17426 0.81426 0.72175 0.62258 0.85476 0.90007 0.91367 0.04729 0.13943 0.18416 1.17422 0.81415 0.72564 0.63798 0.86872 0.90638 0.92249 0.05740 0.18367 0.22000 1.17422 0.81419 0.72568 0.63780 0.85672 0.91518 0.92514 0.06888 0.16648 0.20752 1.17460 0.81376 0.79574 0.37390 0.94736 0.80999 0.72391 0.07815 0.06255 0.11058 1.17462 0.81390 0.81064 0.21521 0.88520 0.84310 0.72806 0.10182 0.08719 0.17320 1.17460 0.81374 0.79980 0.34383 0.85715 0.73871 0.88676 0.10670 0.13646 0.02320 1.17416 0.81428 0.72907 0.69693 0.91488 0.92511 0.92010 0.20413 0.20645 0.19110 0.51089 0.26951 0.51150 0.27261 0.50996 0.26720 0.51234 0.27592 0.50028 0.22860 0.50507 0.25034 0.50357 0.24039 0.50318 0.24594 0.50082 0.22770 0.50438 0.25041 0.50497 0.23393 0.47271 0.15300 0.7261 0.6496 1.6411 1.9085 -68.8845 -75.8848 -74.5338 -10.7547 -6.9351 5.9719 4.2165 -2.7837 -1.4328 -10.7547 -6.9351 5.9719 30.7783 -32.6279 27.9841 -33.6275 -23.0835 37.5599 10.9400 -15.1796 8.5329 -9.4026 -3777.8884 -376.1828 -259.9031 48.7953 -167.7261 200.0388 48.6988 -21.7354 44.5172 -941.1380 -865.8876 -109.9010 90.4162 2.4499 85.1642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,5,6,7,8,11,9,10,4,1,2,3/CRV:6.3,7.3,8.3,9.1,10.1,12.1/rA:24O1OO1O1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s3s8;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.651131 0.000000 7.301227 2.321639 0.000000 3.550969 9.072369 7.789378 0.000000 2.866397 4.959718 4.436984 4.398019 0.000000 4.397200 3.784853 2.908164 5.287614 1.543313 0.000000 2.456963 6.296994 5.341730 2.869925 1.538404 2.554842 0.000000 5.290058 2.407418 2.481444 6.750797 2.552321 1.540149 3.924083 0.000000 1.260184 7.517928 6.792067 2.436637 2.558406 3.922652 1.517323 5.110521 0.000000 6.738279 1.405571 1.250127 7.796378 3.914328 2.549826 5.104399 1.516047 6.432267 0.000000 2.434477 8.897171 7.917544 1.259548 3.986530 5.174210 2.619373 6.503453 1.558483 7.723629 0.000000 2.860196 10.130986 9.322373 2.450789 5.171291 6.502880 3.981206 7.723569 2.613229 9.033101 1.512217 0.000000 2.779727 5.090528 4.867166 4.834069 1.107542 2.187563 2.172291 2.791021 2.787736 4.206807 4.264251 5.280183 0.000000 2.797978 5.086094 4.877357 4.822996 1.107597 2.187613 2.172258 2.788770 2.794484 4.209313 4.263895 5.288678 1.766806 0.000000 4.843766 4.078561 2.842266 5.250633 2.187962 1.107001 2.794310 2.173612 4.218667 2.784139 5.302669 6.692493 3.105301 2.554502 0.000000 4.833428 4.081068 2.824229 5.264114 2.187752 1.106944 2.796533 2.173505 4.215602 2.778099 5.305286 6.687592 2.552226 3.105183 1.767523 0.000000 3.162487 6.515094 5.323319 2.768756 2.202443 2.808799 1.110173 4.245921 2.136781 5.254322 2.823375 4.238450 2.566120 3.108080 3.128204 2.593691 0.000000 3.170093 6.517013 5.340939 2.746845 2.203069 2.814911 1.109854 4.248840 2.138179 5.262765 2.816412 4.241028 3.108392 2.562451 2.597977 3.140803 1.746442 0.000000 5.270693 2.626279 3.170494 7.072736 2.804929 2.197489 4.240108 1.107908 5.257940 2.133514 6.707696 7.827693 2.586551 3.126923 3.103722 2.554566 4.473662 4.805401 0.000000 5.288705 2.615778 3.178444 7.066847 2.811380 2.198462 4.243408 1.107764 5.267118 2.134051 6.711419 7.838761 3.139574 2.591210 2.551616 3.104190 4.805697 4.473831 1.763101 0.000000 2.822285 10.220144 9.551081 3.167102 5.316607 6.706797 4.288261 7.831345 2.871444 9.185225 2.158727 1.105751 5.192025 5.499725 7.066056 6.830609 4.449585 4.793016 7.778472 7.992889 0.000000 2.790731 10.208760 9.561346 3.177491 5.303330 6.703979 4.286396 7.820056 2.858450 9.182720 2.159408 1.105415 5.462455 5.187152 6.846384 7.058661 4.789476 4.467926 7.957851 7.778305 1.761976 0.000000 3.944204 11.028804 10.066219 2.596955 6.086330 7.326174 4.772129 8.626782 3.548711 9.874440 2.155081 1.100076 6.253162 6.253132 7.433373 7.435674 4.895591 4.888624 8.776762 8.781099 1.809292 1.810837 0.000000 8.560617 0.995912 2.393404 9.766473 5.806273 4.512794 7.063392 3.274507 8.353344 1.970829 9.680498 10.963505 5.981695 5.980414 4.681853 4.680923 7.206805 7.211996 3.539838 3.533319 11.079728 11.073614 11.827078 0.000000 3.0358266 0.2512806 0.2337593 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= 139 139 139 139 139 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 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 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 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= 4656 NPrTT= 23724 LenC2= 4066 LenP2D= 13772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.94D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.822272054563 -611.934585893024 -0.112313838462 -612.064853184105 -0.130267291080 -611.312741535212 0.752111648893 -612.098483346882 -0.785741811670 -612.173276832755 -0.074793485873 -612.175881258014 -0.002604425259 -612.176067946833 -0.000186688819 -612.176095443897 -0.000027497064 -612.176096822743 -0.000001378847 -612.176099390469 -0.000002567726 -612.176099320890 0.000000069579 -612.176099447305 -0.000000126415 -612.176099461739 -0.000000014434 -612.176099464524 -0.000000002785 -612.176099464726 -0.000000000202 -612.176099464749 -0.000000000022 -612.176099464747 0.000000000002 -612.176099465 18 6.100797259024e+02 -2.750833746962e+03 8.697543835813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85663076e-01 2.55573962e-01 6.45672071e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009461344 -0.065402964 0.047542209 0.015351159 -0.027392643 0.002485602 0.002073337 0.069195743 -0.013024288 -0.012807307 0.008578253 -0.080876431 0.000042497 -0.002070820 0.000720481 -0.001214139 0.003629933 0.001452389 0.010910113 -0.003425259 -0.006069431 -0.009830761 -0.004025815 0.000442980 0.000702011 0.065843076 -0.045221992 0.000917435 -0.050880527 0.010533376 0.018390733 -0.010907135 0.070383314 -0.021128544 0.005640756 0.008989851 -0.000001956 0.001760299 -0.000399908 0.000629326 0.000969653 -0.000841590 0.000047058 -0.002328912 0.000238666 -0.000093654 -0.001243822 0.000584347 -0.002354226 0.000388880 0.003462316 -0.002340495 -0.000020289 0.000529753 0.002775323 0.005525436 0.000837546 0.000919381 0.002627840 -0.002593350 0.002889189 -0.002442243 0.001267152 0.005670864 0.001509436 0.002544854 0.000035619 0.000562423 -0.002998737 -0.002121618 0.003908701 0.000010892 0.080876431 0.022013028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.195481264780 -612.195499749893 -0.000018485114 -612.195499767739 -0.000000017846 -612.195499832614 -0.000000064875 -612.195499907811 -0.000000075197 -612.195499908669 -0.000000000858 -612.195499908958 -0.000000000289 -612.195499908987 -0.000000000029 -612.195499908993 -0.000000000007 -612.195499909 9 6.093598345837e+02 -2.731581819899e+03 8.606709735954e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -18.813571 -18.788893 -18.788519 -18.772000 -10.042754 -10.013752 -10.011429 -9.923258 -9.919523 -9.911599 -9.906913 -9.906522 -1.019850 -0.988423 -0.973772 -0.940107 -0.748702 -0.711765 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1.248399 1.363530 1.484458 1.560854 1.613793 1.628111 1.675679 22.350649 22.410763 22.505993 22.536026 22.602901 22.606941 22.660917 22.671624 41.448695 41.497985 41.502688 41.517660 29.116197 29.116816 29.116912 29.117231 15.957863 15.955964 15.955350 15.955874 15.955442 15.954578 15.958020 15.957841 2.511018 2.592843 2.727798 2.857903 1.401444 1.558252 1.539661 1.576048 1.657439 1.713010 1.421360 1.684379 1.537043 0.932475 1.627791 1.131921 2.231173 1.217956 2.078898 1.774219 1.368220 1.321253 1.672165 1.518578 2.053185 1.867210 1.365329 1.703042 1.273083 1.095741 2.374917 2.349104 2.436495 2.390875 2.115912 2.266637 2.093267 1.561239 1.110911 1.115446 1.240241 1.093451 1.256799 1.336967 1.234526 2.037926 1.663875 1.087379 1.260154 1.661989 1.226705 1.884354 1.243187 1.397486 1.614869 2.106062 1.700055 1.258673 1.197644 1.439032 1.632829 1.284776 1.405450 1.087089 1.309650 2.218746 1.727795 1.368148 2.133005 1.605613 2.135523 1.277522 2.255918 2.298830 1.596160 2.640228 2.370938 1.205891 2.943355 3.226748 2.772809 2.928152 2.195013 2.450586 2.500656 2.229470 2.669143 2.123423 2.682309 2.468622 2.534456 2.667136 2.574938 2.565762 2.716990 2.871315 2.808949 2.912491 2.997954 2.939693 2.979492 2.955300 3.072669 2.441184 2.861001 2.736199 2.494244 2.636765 2.731761 2.523256 2.588903 2.780478 2.700100 2.571173 2.856096 2.925024 4.754814 5.111314 5.142977 5.160601 57.416205 57.409729 57.403800 57.408890 57.398534 57.386087 57.380991 57.376313 105.854720 105.845359 105.845057 105.843151 6.093598345837D+02 PT1722.800S 2018-03-13T09:33:35.000+01:00 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.149152 -0.420329 -0.204695 -0.152825 -0.362431 -0.372250 -0.510651 -0.491803 0.109460 0.167048 0.119047 -0.776207 0.219604 0.215888 0.222845 0.211738 0.271120 0.244583 0.256042 0.250887 0.271476 0.245210 0.261106 0.374290 0.00000 -10.01375 -10.01143 -9.92326 -9.91952 -9.91160 -9.90691 -9.90652 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22.35065 22.41076 22.50599 22.53603 22.60290 22.60694 22.66092 22.67162 41.44870 41.49798 41.50269 41.51766 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 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 -18.81357 -18.78889 -18.78852 -18.77200 -10.04275 -10.01375 -10.01143 -9.92326 -9.91952 -9.91160 -9.90691 -9.90652 -1.01985 -0.98842 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13257 0.85911 0.98113 0.86747 1.34402 1.01462 0.99684 0.42879 0.27918 0.27161 1.13238 0.85936 0.95499 0.89052 0.99993 1.21720 1.22451 0.21423 0.45982 0.46339 1.13255 0.85916 0.97822 0.85317 1.29376 1.04626 1.03364 0.43839 0.31031 0.28490 1.13258 0.85910 0.98174 0.86786 1.34763 1.01291 0.99325 0.43103 0.27738 0.27464 1.17427 0.81425 0.72156 0.62574 0.85182 0.90461 0.90837 0.04358 0.15461 0.15757 1.17427 0.81426 0.72234 0.62408 0.84932 0.90448 0.90951 0.05210 0.15516 0.15944 1.17423 0.81416 0.72519 0.64438 0.85838 0.91876 0.91461 0.06169 0.19099 0.18990 1.17423 0.81419 0.72668 0.63717 0.85012 0.92317 0.91669 0.07105 0.18619 0.18684 1.17472 0.81373 0.79616 0.41608 0.92909 0.75355 0.74833 0.06602 0.08989 0.09515 1.17472 0.81392 0.81058 0.24778 0.86909 0.75630 0.78358 0.11107 0.12732 0.13317 1.17473 0.81378 0.80005 0.38369 0.92611 0.75581 0.74716 0.07313 0.10072 0.09585 1.17418 0.81430 0.72745 0.71160 0.87496 0.93998 0.92996 0.15633 0.21454 0.20225 0.51178 0.27449 0.51185 0.27514 0.51193 0.27167 0.51183 0.27115 0.50231 0.23882 0.50238 0.23733 0.50554 0.24066 0.50562 0.24048 0.49989 0.24469 0.50001 0.24332 0.50536 0.24362 0.47316 0.15000 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.175337 -0.416337 -0.230363 -0.178110 -0.356384 -0.364971 -0.492307 -0.486336 0.117282 0.172458 0.128972 -0.745541 0.213727 0.213008 0.216396 0.217020 0.258872 0.260291 0.253802 0.253904 0.255420 0.256674 0.251022 0.376839 0.00000 -8.50308525e-02 -4.40304987e-01 4.51309620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2161 -1.1191 1.1471 1.6171 -61.9722 -77.1513 -77.3032 -2.6153 1.6328 9.5800 10.1700 -5.0090 -5.1610 -2.6153 1.6328 9.5800 -18.9001 -68.0529 17.1975 -6.2150 -45.8452 26.5538 -18.9240 -23.2398 12.7448 -2.8082 -3746.7048 -456.6077 -284.5233 228.5049 87.4041 432.6229 88.1114 160.4954 77.3520 -951.3954 -938.1496 -133.0103 157.1508 12.9018 122.1387 0 -612.1954999 4.169E-9 7.456E-6 7.5611421,-3.7240873,-3.8370548,-1.9444366,1.2139218,7.1225221 C01 [X(C8H12O4)] -0.0850309 -0.440305 0.4513096 @ 0.000001707 -0.000010982 0.000015044 0.000001803 -0.000001062 -0.000007330 0.000001048 -0.000009552 0.000006419 -0.000001170 0.000005549 -0.000008344 -0.000006456 -0.000003983 -0.000002033 -0.000009706 0.000005885 -0.000007812 0.000000471 -0.000001521 0.000002079 0.000010981 -0.000011629 0.000003137 -0.000011080 0.000026461 -0.000019594 -0.000007272 0.000004577 -0.000009193 0.000008820 -0.000019180 0.000019080 0.000012344 0.000011106 0.000010855 -0.000000949 0.000002259 0.000002816 0.000004693 0.000001199 0.000000920 0.000000331 0.000000429 0.000000373 -0.000000888 -0.000004335 0.000000272 0.000001344 0.000000746 -0.000000551 0.000000150 -0.000000767 0.000002487 -0.000002246 0.000001026 -0.000002399 -0.000001454 0.000007124 -0.000005561 -0.000005203 0.000000138 -0.000001100 -0.000000542 -0.000000848 0.000002068 -0.000001463 -0.000000142 0.000003531 0.000004736 -0.000002498 -0.000005165 160.08319999999998 AuxInfo=1/0/N:12,5,6,7,8,11,9,10,4,1,2,3/CRV:6.3,7.3,8.3,9.1,10.1,12.1/rA:24O1OO1O1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s3s8;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000273398 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:12,5,6,7,8,11,9,10,4,1,2,3/CRV:6.3,7.3,8.3,9.1,10.1,12.1/rA:24O1OO1O1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s3s8;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3322.inp" -scrdir="/scratch/" chk=000273398-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 000273398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000073 0.000029 0.078333 0.019944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.217825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.3555169127 144 336 144 46 46 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 0 160.08319999999998 AuxInfo=1/0/N:12,5,6,7,8,11,9,10,4,1,2,3/CRV:6.3,7.3,8.3,9.1,10.1,12.1/rA:24O1OO1O1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s3s8;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.651131 0.000000 7.301227 2.321640 0.000000 3.550969 9.072368 7.789378 0.000000 2.866397 4.959718 4.436984 4.398018 0.000000 4.397200 3.784853 2.908164 5.287613 1.543312 0.000000 2.456962 6.296994 5.341730 2.869924 1.538404 2.554842 0.000000 5.290057 2.407418 2.481444 6.750796 2.552321 1.540149 3.924082 0.000000 1.260183 7.517927 6.792067 2.436637 2.558406 3.922652 1.517323 5.110520 0.000000 6.738278 1.405571 1.250127 7.796377 3.914328 2.549826 5.104399 1.516047 6.432267 0.000000 2.434477 8.897171 7.917545 1.259548 3.986529 5.174210 2.619373 6.503453 1.558483 7.723629 0.000000 2.860196 10.130986 9.322373 2.450789 5.171291 6.502879 3.981206 7.723569 2.613229 9.033101 1.512217 0.000000 2.779726 5.090527 4.867167 4.834069 1.107542 2.187563 2.172292 2.791021 2.787736 4.206807 4.264251 5.280183 0.000000 2.797977 5.086094 4.877358 4.822995 1.107598 2.187614 2.172258 2.788770 2.794484 4.209314 4.263895 5.288678 1.766806 0.000000 4.843766 4.078560 2.842266 5.250633 2.187961 1.107001 2.794310 2.173611 4.218667 2.784138 5.302670 6.692493 3.105301 2.554503 0.000000 4.833428 4.081068 2.824228 5.264114 2.187751 1.106943 2.796533 2.173505 4.215602 2.778098 5.305286 6.687592 2.552226 3.105184 1.767522 0.000000 3.162487 6.515094 5.323320 2.768755 2.202442 2.808799 1.110173 4.245921 2.136781 5.254322 2.823375 4.238449 2.566121 3.108080 3.128204 2.593692 0.000000 3.170092 6.517013 5.340940 2.746844 2.203069 2.814911 1.109854 4.248839 2.138178 5.262765 2.816412 4.241028 3.108392 2.562451 2.597978 3.140803 1.746441 0.000000 5.270694 2.626279 3.170494 7.072736 2.804929 2.197489 4.240108 1.107908 5.257940 2.133514 6.707696 7.827694 2.586551 3.126924 3.103722 2.554566 4.473663 4.805401 0.000000 5.288705 2.615778 3.178445 7.066847 2.811380 2.198463 4.243408 1.107764 5.267117 2.134051 6.711419 7.838761 3.139574 2.591211 2.551616 3.104190 4.805697 4.473831 1.763101 0.000000 2.822285 10.220144 9.551081 3.167102 5.316607 6.706796 4.288261 7.831344 2.871444 9.185224 2.158726 1.105751 5.192025 5.499725 7.066056 6.830608 4.449584 4.793015 7.778472 7.992889 0.000000 2.790731 10.208760 9.561346 3.177491 5.303331 6.703979 4.286397 7.820056 2.858450 9.182720 2.159407 1.105415 5.462455 5.187152 6.846384 7.058661 4.789476 4.467925 7.957852 7.778305 1.761976 0.000000 3.944204 11.028804 10.066219 2.596955 6.086330 7.326174 4.772129 8.626782 3.548712 9.874441 2.155081 1.100076 6.253162 6.253133 7.433374 7.435674 4.895591 4.888623 8.776763 8.781099 1.809292 1.810837 0.000000 8.560617 0.995913 2.393404 9.766473 5.806273 4.512795 7.063392 3.274508 8.353344 1.970830 9.680498 10.963505 5.981695 5.980414 4.681852 4.680923 7.206806 7.211997 3.539838 3.533320 11.079728 11.073615 11.827078 0.000000 C8H12O4 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 0 160.08319999999998 AuxInfo=1/0/N:12,5,6,7,8,11,9,10,4,1,2,3/CRV:6.3,7.3,8.3,9.1,10.1,12.1/rA:24O1OO1O1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s3s8;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.0358266 0.2512806 0.2337593 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= 4656 NPrTT= 23724 LenC2= 4066 LenP2D= 13772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.94D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.835002982736 -611.939304235506 -0.104301252770 -612.063039012175 -0.123734776668 -611.261268426556 0.801770585619 -612.120798695244 -0.859530268688 -612.188067803134 -0.067269107890 -612.194872596250 -0.006804793117 -612.195363467278 -0.000490871028 -612.195372471996 -0.000009004718 -612.195378781070 -0.000006309074 -612.195517048529 -0.000138267459 -612.195517011176 0.000000037352 -612.195517100439 -0.000000089262 -612.195517127393 -0.000000026954 -612.195517129468 -0.000000002075 -612.195517129882 -0.000000000414 -612.195517129922 -0.000000000040 -612.195517129926 -0.000000000004 -612.195517130 18 6.093597664071e+02 -2.731581754313e+03 8.606709538629e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033443. 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= 10440 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= 6.01D-15 1.33D-09 XBig12= 1.92D+02 8.26D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 1.42D+02 2.40D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 5.01D-01 9.13D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 4.74D-04 2.57D-03. 42 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 5.46D-08 2.85D-05. 6 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 4.96D-12 3.66D-07. 1 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 1.64D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.565 -1.981 100.469 0.152 0.003 63.678 147.650 -2.925 235.450 0.307 -0.089 105.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT653.300S 2018-03-13T09:36:29.000+01:00 -18.81357 -18.78889 -18.78852 -18.77200 -10.04275 -10.01375 -10.01143 -9.92326 -9.91953 -9.91160 -9.90692 -9.90652 -1.01985 -0.98842 -0.97377 -0.94011 -0.74871 -0.71177 -0.69662 -0.64638 -0.58983 -0.54824 -0.52648 -0.46549 -0.45120 -0.44998 -0.43747 -0.43123 -0.41598 -0.40756 -0.40741 -0.38149 -0.37704 -0.36963 -0.35266 -0.34746 -0.34245 -0.33163 -0.32042 -0.31672 -0.31124 -0.29584 -0.27983 -0.26335 -0.23781 -0.20742 -0.13903 -0.05516 -0.02843 0.03483 0.07057 0.08144 0.09476 0.10777 0.11803 0.12233 0.13488 0.13938 0.14676 0.15518 0.16148 0.16850 0.17477 0.17860 0.19917 0.20012 0.20782 0.21853 0.22950 0.23458 0.23804 0.25463 0.26726 0.26834 0.27944 0.28056 0.29798 0.30171 0.32506 0.34346 0.35820 0.36390 0.38254 0.38901 0.40091 0.41883 0.41995 0.44189 0.46205 0.46537 0.46915 0.49376 0.50883 0.51788 0.55524 0.59603 0.60757 0.63085 0.64210 0.65818 0.70542 0.74633 0.76647 0.79768 0.79850 0.80302 0.82295 0.84897 0.85622 0.87239 0.89891 0.90456 0.93561 0.94988 0.97201 1.00217 1.02194 1.03152 1.03638 1.08705 1.10449 1.11289 1.11843 1.16000 1.22594 1.24840 1.36353 1.48445 1.56087 1.61381 1.62813 1.67567 22.35065 22.41076 22.50599 22.53602 22.60289 22.60694 22.66091 22.67162 41.44870 41.49798 41.50269 41.51766 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.175326 -0.416335 -0.230379 -0.178101 -0.356414 -0.365016 -0.492366 -0.486406 0.117260 0.172504 0.128970 -0.745506 0.213745 0.213021 0.216420 0.217035 0.258895 0.260317 0.253828 0.253927 0.255413 0.256668 0.251014 0.376831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.175326 -0.039504 -0.230379 -0.178101 0.070352 0.068439 0.026847 0.021348 0.117260 0.172504 0.128970 0.017590 0.00000 3.39798566e-02 -6.35313059e-01 1.65412744e-03 1.22564529e+02 -1.98116982e+00 1.00468649e+02 1.51781123e-01 3.41909445e-03 6.36783506e+01 -1.9361 -0.0006 0.0004 0.0005 4.3312 10.7578 14.1038 32.2511 44.8632 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 13.2478 32.2269 44.2452 55.4444 58.5084 67.5934 105.9323 129.2972 143.2207 187.2809 267.2563 326.9717 346.0061 383.4225 465.6447 501.2748 523.0182 564.7274 586.4041 591.0660 635.7717 721.8622 776.2999 778.7708 857.6716 886.4242 921.2553 986.7326 1019.4023 1022.4426 1072.2263 1076.4377 1077.5155 1102.5121 1126.9738 1209.3315 1224.0474 1236.2682 1269.5837 1282.0539 1289.8022 1325.1908 1367.0700 1374.0208 1378.4814 1416.3687 1432.9202 1433.3046 1439.4103 1465.8911 1481.4110 1614.2283 1621.6780 1669.0637 2973.2590 2985.6410 2989.4141 2994.7498 2998.7435 3009.1825 3027.7004 3042.1394 3066.4562 3075.2264 3134.9234 3513.5913 8.8899 3.8393 1.9629 5.6746 2.2031 1.4372 2.6451 1.8898 6.0622 9.2480 3.9685 5.1319 3.4435 4.4681 4.5213 1.7649 5.3599 4.0884 1.9726 4.3503 1.3316 1.1549 5.6808 1.4606 4.8096 1.5282 2.6959 1.5088 3.4111 2.6400 2.0999 2.6194 1.9044 2.8906 1.2855 2.2573 1.3098 1.5761 1.7187 1.1388 1.0578 1.7840 1.7332 1.2881 1.8318 1.0997 1.0737 1.0553 1.0849 1.0752 1.0944 8.9924 9.0931 8.2612 1.0622 1.0606 1.0611 1.0369 1.0594 1.0948 1.0987 1.1010 1.1032 1.0944 1.1018 1.0639 0.0009 0.0023 0.0023 0.0103 0.0044 0.0039 0.0175 0.0186 0.0733 0.1911 0.1670 0.3233 0.2429 0.3870 0.5776 0.2613 0.8639 0.7682 0.3997 0.8955 0.3171 0.3546 2.0170 0.5219 2.0845 0.7075 1.3481 0.8655 2.0885 1.6261 1.4224 1.7883 1.3027 2.0702 0.9619 1.9451 1.1562 1.4193 1.6322 1.1028 1.0368 1.8459 1.9084 1.4328 2.0508 1.2998 1.2990 1.2774 1.3244 1.3613 1.4151 13.8056 14.0894 13.5593 5.5325 5.5704 5.5871 5.4793 5.6128 5.8412 5.9341 6.0033 6.1119 6.0978 6.3799 7.7388 0.1796 1.0107 8.2459 0.3366 0.2601 0.9803 1.4711 1.4075 3.6312 2.1971 10.0103 10.4470 1.2732 26.5385 19.7368 30.1180 1.7394 5.5424 1.3074 28.1732 128.8499 19.2622 0.7637 0.3382 2.1873 7.3146 33.0891 1.7944 235.7348 3.4722 69.9335 22.8644 3.0293 6.6316 0.0447 62.7540 0.1441 0.9614 34.1332 0.2486 0.1195 7.3761 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