Gaussian 09 GINC-KIMIK2025 CBGUSER 000102169 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.06119999999999 0 1 AuxInfo=1/0/N:11,10,8,6,7,9,5,2,3,4,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s4s7;s1s8;s4;s6;s7;s8;s9;s10;s10;s2;s3;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18081.inp" -scrdir="/scratch/" chk=000102169.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000102169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 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 15.9949146 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 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 9 10 6 18 7 19 9 11 8 20 7 8 12 9 13 10 14 15 16 17 21 22 23 1.43 1.432 1.4257 0.9725 1.4235 0.9725 1.4267 1.4192 1.4292 0.9726 1.5287 1.5296 1.0969 1.5335 1.0967 1.5245 1.0953 1.0974 1.0954 1.0951 1.0946 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 7 9 8 2 2 2 7 7 8 3 3 3 6 6 9 5 5 5 6 6 10 1 1 1 4 4 7 1 1 1 8 8 16 4 4 4 21 21 22 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 18 19 11 20 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 4 7 15 7 15 15 8 16 17 16 17 17 21 22 23 22 23 23 113.4596 107.4009 107.7472 111.3273 107.2958 109.2533 109.9717 107.109 110.5579 110.1896 109.6945 109.4835 110.1774 107.1771 111.2151 109.0128 109.6802 110.058 107.5457 106.9539 110.825 110.6291 110.7064 111.981 110.971 107.0952 112.5491 106.697 107.1804 111.2972 109.6672 106.6102 111.099 110.1595 107.8499 110.9778 111.4973 107.9836 110.2583 108.1665 107.8181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 18 18 18 19 19 19 11 11 11 9 9 9 20 20 20 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 3 3 3 6 6 6 13 13 13 5 5 5 6 6 6 14 14 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 7 15 8 16 17 7 8 12 6 9 13 1 7 15 21 22 23 6 10 14 3 9 13 3 9 13 3 9 13 5 10 14 5 10 14 5 10 14 1 4 15 1 4 15 1 4 15 1 16 17 1 16 17 1 16 17 67.8568 -58.84 -175.5089 59.5814 -63.7601 179.733 -57.0126 -178.5255 62.3288 64.5142 -58.0987 -177.3824 54.1571 179.9953 -62.7171 55.5036 -67.834 173.8968 -56.6946 -177.5171 63.5315 65.9767 -172.0304 -50.9757 -172.866 -50.8731 70.1816 -51.4399 70.553 -168.3923 53.0862 171.9182 -64.8929 -67.6441 51.1879 174.3767 170.6375 -70.5305 52.6584 175.5995 49.2166 -67.7839 54.0103 -72.3726 170.6269 -66.6522 166.9649 49.9644 65.452 -172.0279 -52.579 -54.8867 67.6333 -172.9178 -178.0309 -55.5109 63.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3952 LenP2D= 14074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.45D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00515 0.00696 0.00921 0.01262 0.01344 0.01366 0.01414 0.02950 0.03396 0.04687 0.04827 0.05094 0.05365 0.05511 0.05889 0.06415 0.06641 0.07047 0.07328 0.07583 0.09054 0.09970 0.10303 0.10597 0.10682 0.11962 0.13159 0.15492 0.15975 0.16025 0.16187 0.16242 0.16379 0.16973 0.17618 0.18508 0.19689 0.22168 0.25857 0.28289 0.28893 0.29110 0.30705 0.33980 0.34059 0.34201 0.34227 0.34265 0.34281 0.34374 0.34411 0.35160 0.37871 0.38416 0.40938 0.41313 0.42016 0.42588 0.43292 0.52509 0.52874 0.53071 RFO step: Lambda=-7.68045134D-08. 1 2 3 0.00122637 0.00000182 0.00000000 0.00000172 0.00000006 0.00000006 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 A41 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 2.73582 2.80388 2.77596 1.87688 2.77780 1.88149 2.77778 2.77986 2.76495 1.88095 2.90792 2.91086 2.09653 2.90883 2.08230 2.89898 2.10197 2.09160 2.09389 2.07970 2.09489 2.08850 2.08001 2.00439 1.87086 1.85392 1.97967 1.84745 1.91626 1.86224 1.93321 1.93419 1.90267 1.91527 1.91913 1.94891 1.85078 1.92830 1.91156 1.90334 1.92002 1.90777 1.92155 1.92548 1.89989 1.88890 1.97682 1.95842 1.82181 1.82618 1.92368 1.96052 1.99367 1.90658 1.81976 1.90608 1.91753 1.91825 1.93266 1.93190 1.85142 1.90801 1.91678 1.92259 1.15620 -0.90676 -3.03421 0.87210 -1.26820 2.96524 -0.76635 -2.86347 1.33590 1.40088 -0.74612 -2.81724 1.18654 -2.95841 -0.84706 1.08303 -1.03593 -3.12132 -0.76677 -2.88349 1.32703 1.09254 -3.03158 -0.93463 -3.13781 -0.97876 1.11820 -1.02811 1.13094 -3.05529 0.90571 3.01180 -1.20117 -1.17984 0.92624 2.99646 3.00112 -1.17598 0.89423 3.10250 0.95233 -1.13444 0.96073 -1.18944 3.00698 -1.14114 2.99187 0.90510 1.24908 -2.89353 -0.78837 -0.86433 1.27625 -2.90178 -2.94124 -0.80067 1.30449 0.00006 0.00004 -0.00003 -0.00005 0.00001 0.00003 0.00001 0.00004 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00021 -0.00006 0.00000 -0.00006 0.00000 0.00009 0.00007 -0.00003 0.00009 0.00001 -0.00009 0.00001 -0.00005 0.00009 -0.00002 -0.00005 -0.00003 -0.00006 -0.00001 -0.00005 0.00001 0.00000 -0.00007 -0.00020 0.00016 -0.00014 -0.00003 -0.00013 0.00014 -0.00024 -0.00002 0.00010 0.00002 -0.00001 0.00009 -0.00025 0.00017 -0.00017 0.00011 0.00007 0.00003 0.00002 0.00000 -0.00003 -0.00021 0.00020 -0.00014 0.00026 -0.00013 -0.00018 0.00005 0.00015 -0.00024 0.00006 0.00003 -0.00013 0.00017 0.00013 0.00001 -0.00007 -0.00009 -0.00006 0.00009 0.00011 -0.00028 -0.00013 -0.00038 0.00047 0.00076 0.00057 -0.00053 -0.00060 -0.00043 0.00010 0.00042 0.00037 0.00083 0.00095 0.00105 0.00130 0.00142 0.00137 -0.00080 -0.00079 -0.00105 0.00079 0.00042 0.00047 0.00065 0.00028 0.00033 0.00072 0.00035 0.00040 0.00044 0.00046 0.00055 0.00035 0.00037 0.00046 0.00027 0.00029 0.00038 -0.00050 -0.00036 -0.00039 -0.00032 -0.00018 -0.00021 -0.00040 -0.00026 -0.00029 -0.00062 -0.00081 -0.00063 -0.00065 -0.00083 -0.00065 -0.00049 -0.00068 -0.00049 -0.00001 0.00010 -0.00004 -0.00005 0.00000 0.00000 0.00008 0.00014 0.00000 -0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00002 0.00003 0.00003 -0.00014 -0.00015 -0.00008 0.00022 0.00003 -0.00005 -0.00001 0.00009 0.00000 -0.00006 0.00000 0.00004 -0.00006 0.00006 0.00008 -0.00012 -0.00006 0.00014 -0.00008 -0.00006 -0.00001 0.00007 -0.00010 -0.00017 0.00004 0.00025 -0.00003 -0.00001 -0.00001 -0.00010 -0.00003 0.00011 0.00008 -0.00006 -0.00008 -0.00006 0.00011 0.00020 -0.00004 -0.00014 -0.00001 -0.00015 -0.00007 0.00019 0.00013 0.00026 -0.00007 -0.00017 -0.00006 0.00060 0.00050 0.00066 0.00041 0.00032 0.00044 0.00136 0.00120 0.00134 -0.00028 -0.00026 -0.00038 -0.00009 0.00000 -0.00006 -0.00008 0.00000 -0.00005 -0.00010 -0.00001 -0.00007 -0.00014 -0.00005 0.00000 -0.00020 -0.00011 -0.00006 -0.00022 -0.00012 -0.00008 0.00011 0.00016 0.00004 0.00004 0.00009 -0.00002 -0.00002 0.00003 -0.00009 0.00002 -0.00004 0.00001 0.00004 -0.00001 0.00003 0.00005 -0.00001 0.00004 0.00019 0.00005 -0.00004 -0.00011 0.00000 0.00009 0.00015 0.00011 0.00008 0.00000 -0.00015 0.00000 -0.00003 0.00010 -0.00003 -0.00011 -0.00003 -0.00006 -0.00004 -0.00004 -0.00005 -0.00001 -0.00004 -0.00017 0.00002 -0.00029 -0.00011 0.00009 0.00017 -0.00029 -0.00003 0.00019 0.00002 -0.00007 0.00009 -0.00021 0.00011 -0.00011 0.00019 -0.00004 -0.00003 0.00015 -0.00008 -0.00010 -0.00023 0.00028 -0.00024 0.00009 -0.00009 0.00007 0.00002 0.00014 -0.00025 -0.00004 -0.00001 -0.00002 0.00025 0.00007 -0.00007 -0.00013 0.00002 0.00014 0.00006 -0.00003 -0.00029 -0.00028 -0.00045 0.00066 0.00089 0.00083 -0.00061 -0.00077 -0.00049 0.00070 0.00093 0.00103 0.00125 0.00127 0.00149 0.00267 0.00262 0.00271 -0.00108 -0.00105 -0.00143 0.00070 0.00042 0.00041 0.00057 0.00028 0.00028 0.00062 0.00033 0.00033 0.00029 0.00041 0.00055 0.00015 0.00026 0.00040 0.00005 0.00016 0.00030 -0.00039 -0.00020 -0.00035 -0.00028 -0.00009 -0.00024 -0.00042 -0.00023 -0.00037 -0.00061 -0.00085 -0.00062 -0.00061 -0.00085 -0.00062 -0.00044 -0.00068 -0.00045 2.73601 2.80393 2.77592 1.87677 2.77779 1.88158 2.77793 2.77997 2.76503 1.88095 2.90777 2.91086 2.09650 2.90893 2.08227 2.89887 2.10194 2.09154 2.09385 2.07966 2.09485 2.08849 2.07996 2.00423 1.87088 1.85363 1.97956 1.84754 1.91644 1.86195 1.93318 1.93438 1.90268 1.91520 1.91922 1.94869 1.85088 1.92819 1.91175 1.90330 1.91999 1.90792 1.92148 1.92539 1.89966 1.88917 1.97659 1.95851 1.82173 1.82625 1.92370 1.96066 1.99343 1.90654 1.81975 1.90605 1.91778 1.91832 1.93259 1.93178 1.85144 1.90814 1.91683 1.92256 1.15590 -0.90704 -3.03466 0.87276 -1.26731 2.96607 -0.76695 -2.86424 1.33541 1.40158 -0.74519 -2.81621 1.18779 -2.95714 -0.84557 1.08569 -1.03331 -3.11861 -0.76785 -2.88453 1.32560 1.09324 -3.03117 -0.93422 -3.13724 -0.97847 1.11848 -1.02749 1.13128 -3.05496 0.90601 3.01220 -1.20063 -1.17969 0.92651 2.99686 3.00117 -1.17582 0.89453 3.10211 0.95212 -1.13479 0.96045 -1.18954 3.00674 -1.14156 2.99164 0.90473 1.24847 -2.89438 -0.78899 -0.86493 1.27540 -2.90239 -2.94169 -0.80135 1.30404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.007646 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.887411e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 9 10 6 18 7 19 9 11 8 20 7 8 12 9 13 10 14 15 16 17 21 22 23 1.4477 1.4838 1.469 0.9932 1.4699 0.9956 1.4699 1.471 1.4631 0.9954 1.5388 1.5404 1.1094 1.5393 1.1019 1.5341 1.1123 1.1068 1.108 1.1005 1.1086 1.1052 1.1007 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 6 7 9 8 2 2 2 7 7 8 3 3 3 6 6 9 5 5 5 6 6 10 1 1 1 4 4 7 1 1 1 8 8 16 4 4 4 21 21 22 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 18 19 11 20 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 4 7 15 7 15 15 8 16 17 16 17 17 21 22 23 22 23 23 114.8433 107.1921 106.2217 113.4266 105.8511 109.7937 106.6988 110.7649 110.8209 109.0148 109.7367 109.9581 111.6641 106.0418 110.4836 109.5245 109.0536 110.0093 109.3069 110.0968 110.322 108.8556 108.2258 113.2636 112.2091 104.3823 104.6323 110.2185 112.3296 114.229 109.2388 104.2643 109.2101 109.8661 109.9075 110.7335 110.69 106.0784 109.3207 109.8231 110.1561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 18 18 18 19 19 19 11 11 11 9 9 9 20 20 20 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 3 3 3 6 6 6 13 13 13 5 5 5 6 6 6 14 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 7 15 8 16 17 7 8 12 6 9 13 1 7 15 21 22 23 6 10 14 3 9 13 3 9 13 3 9 13 5 10 14 5 10 14 5 10 14 1 4 15 1 4 15 1 4 15 1 16 17 1 16 17 1 16 66.2452 -51.9535 -173.8475 49.9675 -72.6628 169.8957 -43.9084 -164.065 76.5415 80.2647 -42.7493 -161.4159 67.9839 -169.5043 -48.533 62.0528 -59.3544 -178.8386 -43.9326 -165.2116 76.0333 62.5981 -173.697 -53.5505 -179.7835 -56.0786 64.0679 -58.9066 64.7984 -175.0552 51.8936 172.5633 -68.8222 -67.5999 53.0698 171.6843 171.9515 -67.3789 51.2356 177.7603 54.5642 -64.9985 55.0459 -68.1501 172.2871 -65.3827 171.4213 51.8585 71.567 -165.7871 -45.1702 -49.5222 73.1236 -166.2595 -168.5209 -45.875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.06119999999999 AuxInfo=1/0/N:11,10,8,6,7,9,5,2,3,4,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s4s7;s1s8;s4;s6;s7;s8;s9;s10;s10;s2;s3;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.152611 0.000000 3.682158 2.874083 0.000000 2.368042 4.406737 2.799046 0.000000 2.872980 2.778634 4.307046 4.571885 0.000000 2.886044 1.425718 2.411358 3.092995 2.425278 0.000000 2.442535 2.409725 1.423483 2.462763 2.987543 1.528657 0.000000 2.441346 2.421179 3.757760 3.602948 1.429224 1.529612 2.513697 0.000000 1.429953 3.766683 2.425655 1.426740 3.499772 2.526853 1.533495 2.894647 0.000000 1.431951 3.761989 4.163090 2.930388 2.383341 2.514295 2.885481 1.524456 2.392818 0.000000 2.755754 5.731601 4.137609 1.419215 5.434489 4.359013 3.728801 4.530687 2.350025 3.438380 0.000000 3.360388 2.038611 2.610042 2.889437 3.363676 1.096875 2.167327 2.161873 2.861063 2.841732 4.162924 0.000000 2.754384 2.584628 2.037435 3.384681 2.740002 2.152177 1.096700 2.826767 2.164973 3.335442 4.503564 3.058447 0.000000 3.387542 2.729910 4.565706 4.363556 2.038434 2.172510 3.468889 1.095261 3.882731 2.168938 5.245730 2.460668 3.831219 0.000000 2.042466 4.522635 2.709480 2.034599 4.181778 3.448244 2.133094 3.846731 1.097410 3.311725 2.584209 3.858884 2.394194 4.887297 0.000000 2.075150 4.165935 4.362311 2.643885 3.343764 2.835622 3.317241 2.173975 2.684138 1.095414 3.029311 2.727660 4.025405 2.495225 3.675638 0.000000 2.036223 4.562357 5.198045 3.885336 2.579317 3.463959 3.860849 2.161908 3.306169 1.095084 4.125232 3.848448 4.124002 2.533980 4.074341 1.770462 0.000000 4.665621 0.972503 2.473493 4.497476 3.665810 1.951339 2.533122 3.257052 3.991569 4.451882 5.894079 2.283661 2.774149 3.609768 4.640936 4.751211 5.347061 0.000000 3.862148 3.247638 0.972498 2.408195 4.776795 2.599602 1.953456 3.954910 2.564766 4.213670 3.758274 2.381306 2.841087 4.646212 2.995984 4.162095 5.298609 2.832908 0.000000 3.729195 2.362165 4.411245 5.171885 0.972598 2.548050 3.270592 1.953247 4.123172 3.227322 6.175535 3.506176 2.924733 2.290234 4.787918 4.084824 3.491751 3.262204 4.942549 0.000000 3.043871 6.267411 4.376699 2.079579 5.841427 4.955602 4.030690 5.151597 2.588662 4.064206 1.094608 4.926947 4.618581 5.988342 2.340527 3.883344 4.669596 6.387410 4.150446 6.596145 0.000000 2.504795 5.909998 4.798850 2.085075 5.178144 4.488475 4.103204 4.290549 2.692855 2.959044 1.093563 4.343813 4.811845 4.909318 3.088642 2.495623 3.418597 6.237316 4.485504 6.008665 1.795270 0.000000 3.787537 6.358726 4.670602 2.041804 6.342852 5.017063 4.501320 5.304691 3.282897 4.272623 1.093749 4.605125 5.377779 5.899769 3.531397 3.647876 4.968695 6.432634 4.096146 7.040322 1.772285 1.767530 0.000000 1.5995535 0.9772483 0.7021002 -9.99857 -9.95714 -9.95651 -9.95641 -9.94802 -9.94103 -1.00689 -0.97240 -0.95647 -0.94145 -0.93239 -0.72084 -0.70742 -0.64194 -0.60080 -0.58239 -0.52608 -0.50340 -0.48170 -0.46968 -0.46026 -0.45504 -0.43047 -0.41143 -0.39785 -0.37878 -0.37552 -0.37118 -0.35298 -0.32466 -0.30616 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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 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 -18.78275 -18.77348 -18.77214 -18.76911 -18.75317 -9.99857 -9.95714 -9.95651 -9.95641 -9.94802 -9.94103 -1.00689 -0.97240 -0.95647 -0.94145 -0.93239 -0.72084 -0.70742 -0.64194 -0.60080 -0.58239 -0.52608 -0.50340 -0.48170 -0.46968 -0.46026 -0.45504 -0.43047 -0.41143 -0.39785 -0.37878 -0.37552 -0.37118 -0.35298 -0.32466 -0.30616 -0.29031 -0.28784 -0.26318 -0.25278 -0.23724 -0.23466 -0.21861 -0.21119 0.02826 0.04764 0.05669 0.08114 0.09170 0.09726 0.10478 0.11636 0.12205 0.13268 0.15165 0.15378 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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 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 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 O 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 H 1S|2S|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 1.13231 0.85941 0.94373 0.88523 1.25339 1.03080 1.16336 0.40124 0.20224 0.33185 1.13224 0.85957 0.93775 0.90010 1.09408 1.02716 1.35594 0.36916 0.23734 0.52791 1.13227 0.85952 0.94119 0.90818 1.26303 1.05580 1.15176 0.44106 0.32807 0.34802 1.13225 0.85951 0.93450 0.89126 1.03337 1.23804 1.18915 0.20562 0.43325 0.36358 1.13228 0.85953 0.94140 0.90895 1.06527 1.26596 1.13736 0.26911 0.46742 0.37610 1.17435 0.81403 0.74272 0.52883 0.76907 0.88517 0.93448 0.05329 0.12801 0.17110 1.17434 0.81399 0.74410 0.53633 0.90756 0.72861 0.95525 0.11932 0.01119 0.18650 1.17436 0.81406 0.74412 0.54044 0.87722 0.88851 0.81911 0.11097 0.08842 0.05947 1.17449 0.81395 0.76313 0.49714 0.89119 0.76292 0.86248 0.08245 0.07468 0.13179 1.17431 0.81411 0.74562 0.60203 0.85798 0.94028 0.83191 0.08589 0.17772 0.12461 1.17428 0.81429 0.74970 0.65188 0.77988 0.91210 0.97645 0.09125 0.15772 0.20110 0.52115 0.25663 0.51373 0.18938 0.52147 0.26001 0.52267 0.23935 0.51809 0.27915 0.51532 0.23407 0.48822 0.14670 0.49106 0.15795 0.49046 0.14618 0.51794 0.26805 0.51736 0.24593 0.51765 0.25166 1.5766 0.3524 2.7906 3.2245 -60.9546 -68.4428 -65.7805 -2.2664 -0.1926 -1.7758 4.1047 -3.3835 -0.7212 -2.2664 -0.1926 -1.7758 16.3973 -0.0776 -4.7610 -5.7371 -0.3651 -4.2320 -0.8333 5.4012 21.7497 0.8430 -1078.8721 -667.7268 -208.3604 11.0508 32.3096 -22.4472 33.4453 -1.5089 -0.3627 -307.8294 -227.7628 -153.5979 -8.3807 -6.7085 2.8963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:11,10,8,6,7,9,5,2,3,4,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s4s7;s1s8;s4;s6;s7;s8;s9;s10;s10;s2;s3;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.245732 0.000000 3.772867 2.915991 0.000000 2.436732 4.273276 2.766693 0.000000 3.075021 2.747584 4.346312 4.631047 0.000000 2.924241 1.468974 2.464309 2.927938 2.460870 0.000000 2.479920 2.461044 1.469946 2.381866 3.024802 1.538804 0.000000 2.534389 2.414738 3.828648 3.577743 1.463147 1.540363 2.534893 0.000000 1.447732 3.818618 2.490129 1.469938 3.619733 2.528853 1.539287 2.953906 0.000000 1.483750 3.780168 4.282758 3.033659 2.445084 2.523381 2.918352 1.534076 2.470307 0.000000 3.023883 5.725180 4.072774 1.471040 5.761193 4.337854 3.736953 4.732214 2.458466 3.795045 0.000000 3.316851 2.131743 2.698516 2.602133 3.414552 1.109438 2.170536 2.181234 2.799962 2.827734 3.967403 0.000000 2.775302 2.658016 2.066430 3.345384 2.719254 2.171520 1.101907 2.805129 2.165878 3.304685 4.572951 3.081493 0.000000 3.457349 2.721955 4.626198 4.265210 2.120489 2.171965 3.487093 1.112315 3.916236 2.158244 5.369995 2.448547 3.837902 0.000000 2.029048 4.651512 2.827461 2.123759 4.340084 3.506093 2.211127 3.928640 1.106829 3.367019 2.642811 3.841475 2.489191 4.948325 0.000000 2.124314 4.198571 4.588928 2.831487 3.388032 2.868154 3.425158 2.167886 2.835248 1.108039 3.421592 2.728857 4.069175 2.391382 3.796960 0.000000 2.053624 4.557779 5.270149 4.027583 2.585275 3.468548 3.845213 2.170716 3.347715 1.100532 4.586049 3.864710 4.010811 2.588684 4.070534 1.808138 0.000000 4.697825 0.993203 2.423372 4.352875 3.565646 2.001705 2.496424 3.260673 3.979333 4.479848 5.822267 2.483151 2.704220 3.660042 4.680323 4.859324 5.336695 0.000000 3.881749 3.462580 0.995643 2.237217 4.920006 2.776033 1.992421 4.138972 2.513418 4.383997 3.458177 2.615084 2.857928 4.841488 2.899135 4.456971 5.438526 3.030186 0.000000 3.845385 2.198448 4.236233 5.058132 0.995355 2.476424 3.138048 1.981692 4.097543 3.274331 6.322159 3.484553 2.743779 2.451078 4.804779 4.116957 3.546588 2.985804 4.914658 0.000000 3.471439 6.279524 4.207127 2.132494 6.299092 4.964223 4.049018 5.445027 2.752384 4.536062 1.108570 4.733850 4.739887 6.207946 2.471361 4.351669 5.270909 6.261639 3.644483 6.833797 0.000000 2.722791 6.065388 4.801831 2.129367 5.624994 4.609355 4.154540 4.636657 2.729297 3.417654 1.105186 4.325692 4.884620 5.227685 2.956654 3.005968 4.001714 6.323931 4.318844 6.325350 1.805845 0.000000 3.974493 6.176254 4.570375 2.066965 6.514911 4.841982 4.441882 5.340506 3.370634 4.496142 1.100692 4.236893 5.389050 5.819053 3.655608 3.900905 5.324672 6.230421 3.781139 7.022563 1.807770 1.808674 0.000000 1.5491746 0.9373489 0.6844632 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3949 LenP2D= 13996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.59D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.977568602737 -611.004992260364 -0.027423657627 -611.166634896239 -0.161642635876 -611.172038151431 -0.005403255192 -611.174516284678 -0.002478133247 -611.174568441712 -0.000052157034 -611.174579135198 -0.000010693486 -611.174531025729 0.000048109470 -611.174531117329 -0.000000091600 -611.174531204205 -0.000000086875 -611.174531235532 -0.000000031327 -611.174531237556 -0.000000002024 -611.174531237662 -0.000000000106 -611.174531237665 -0.000000000003 -611.174531238 14 6.093141956664e+02 -2.895028415854e+03 9.446003995287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.20269278e-01 1.38656310e-01 1.09791333e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012207462 -0.007676791 -0.022454374 -0.029106018 -0.009859015 -0.001403575 -0.009204613 0.028428907 -0.011777048 -0.022210119 0.020685702 0.023536719 0.000672088 -0.013649366 -0.022063633 0.012090389 -0.006613894 0.002481528 0.005663908 -0.015692693 0.012601753 -0.001156263 0.000512740 0.008534460 -0.003205203 0.003639350 -0.025786263 -0.009978127 -0.006746067 0.011209385 0.022704132 -0.006138859 0.007940646 0.012706019 -0.002268205 0.008087017 0.000946877 -0.001788257 -0.002657354 0.000906636 -0.000481372 0.014742709 0.002632465 -0.005755426 -0.010206363 0.001719857 0.002594488 0.010304124 -0.001953964 -0.003064143 -0.003335714 -0.000406920 0.016679106 -0.003112790 0.013933999 0.003684065 0.013123346 -0.014956506 0.009511937 -0.002362636 0.004236222 -0.001976003 -0.009378420 -0.000195524 -0.008372888 -0.002668734 0.001953204 0.004346686 0.004645216 0.029106018 0.011475851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.194139003698 -611.194150671868 -0.000011668169 -611.194150613989 0.000000057878 -611.194150705339 -0.000000091349 -611.194150706330 -0.000000000991 -611.194150706936 -0.000000000607 -611.194150706966 -0.000000000030 -611.194150706967 0.000000000000 -611.194150707 8 6.084975720347e+02 -2.870068545557e+03 9.327201253561e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.789944 -18.780510 -18.773439 -18.771689 -18.753368 -10.008665 -9.961598 -9.960548 -9.960184 -9.952721 -9.951491 -0.985559 -0.952262 -0.938816 -0.923452 -0.915963 -0.720020 -0.703710 -0.639191 -0.595127 -0.581796 -0.517261 -0.491427 -0.471394 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41.532472 41.555511 29.118099 29.116982 29.118285 29.118355 29.118261 15.960157 15.957248 15.958246 15.958662 15.957929 15.958529 2.306967 2.430761 2.520801 2.691193 2.675024 1.819349 1.702444 1.648433 1.680760 1.728423 1.654912 1.445306 1.533906 1.619690 1.497173 1.375923 1.517542 1.508396 1.296765 1.390891 1.555246 1.633848 1.604286 2.054045 2.110839 2.196936 2.101435 2.204283 2.231470 2.268945 2.306497 2.352921 2.242624 1.911480 1.989393 1.977557 1.852068 1.334567 1.718199 1.768572 1.802651 1.555832 1.407567 2.064642 1.746364 1.505597 1.427618 1.802171 1.412762 1.843488 1.626224 1.527167 1.593134 2.144067 1.994804 1.619688 1.804276 1.743524 1.899004 2.061831 1.795468 1.779994 2.083113 1.892183 1.758221 2.098062 2.274845 2.215353 1.978886 2.039548 1.865762 1.933915 2.112209 1.884749 2.469731 2.446926 2.548390 2.400989 2.770760 2.653657 2.863048 2.679771 2.927309 2.910256 2.839499 2.784118 2.897774 2.750622 2.924447 3.033350 2.964973 3.025974 2.928608 2.649697 2.734690 2.772057 2.617045 2.763890 2.682040 2.749141 2.866525 2.948357 2.985140 2.828268 2.923541 3.134684 3.358488 5.005015 4.772898 5.027923 5.089082 5.145548 57.412446 57.400570 57.399568 57.402803 57.375856 57.387323 105.850644 105.847584 105.845336 105.847195 105.846001 6.084975720347D+02 PT871.700S 2017-07-27T05:25:14.000+02:00 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 O O O O O C C C C C C H H H H H H H H H H H H -0.203550 -0.441246 -0.428895 -0.280511 -0.423374 -0.201051 -0.177186 -0.116683 -0.054220 -0.354452 -0.508650 0.222227 0.296888 0.218514 0.237985 0.202766 0.250602 0.365079 0.350997 0.363355 0.214011 0.236706 0.230690 0.00000 -10.00866 -9.96160 -9.96055 -9.96018 -9.95272 -9.95149 -0.98556 -0.95226 -0.93882 -0.92345 -0.91596 -0.72002 -0.70371 -0.63919 -0.59513 -0.58180 -0.51726 -0.49143 -0.47139 -0.46186 -0.45342 -0.44226 -0.42468 -0.39821 -0.39571 -0.37828 -0.37466 -0.36313 -0.34803 -0.32885 -0.30747 -0.29527 -0.28787 -0.26532 -0.25395 -0.24189 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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 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 -18.78994 -18.78051 -18.77344 -18.77169 -18.75337 -10.00866 -9.96160 -9.96055 -9.96018 -9.95272 -9.95149 -0.98556 -0.95226 -0.93882 -0.92345 -0.91596 -0.72002 -0.70371 -0.63919 -0.59513 -0.58180 -0.51726 -0.49143 -0.47139 -0.46186 -0.45342 -0.44226 -0.42468 -0.39821 -0.39571 -0.37828 -0.37466 -0.36313 -0.34803 -0.32885 -0.30747 -0.29527 -0.28787 -0.26532 -0.25395 -0.24189 -0.23544 -0.22297 -0.21319 0.01945 0.03354 0.04613 0.07014 0.08605 0.09176 0.10444 0.10597 0.10837 0.12608 0.12722 0.14226 0.15285 0.15585 0.16421 0.17084 0.18134 0.18582 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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 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 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 O 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 H 1S|2S|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 1.13241 0.85932 0.95040 0.89220 1.21845 1.02106 1.17025 0.39803 0.21630 0.36193 1.13232 0.85950 0.94111 0.91765 1.07659 1.02656 1.34080 0.38590 0.25961 0.52911 1.13236 0.85945 0.94435 0.92354 1.17486 1.02717 1.23326 0.38510 0.33761 0.43672 1.13238 0.85941 0.94047 0.91135 1.00376 1.26446 1.14518 0.22182 0.47091 0.36359 1.13235 0.85947 0.94427 0.92167 1.09557 1.20142 1.14293 0.32198 0.42527 0.40087 1.17442 0.81406 0.74145 0.54070 0.76726 0.85753 0.93226 0.05843 0.08593 0.18030 1.17440 0.81399 0.74253 0.55378 0.90368 0.71605 0.94570 0.12437 0.01890 0.18438 1.17442 0.81409 0.74243 0.55159 0.84040 0.88694 0.82924 0.08548 0.07324 0.07406 1.17459 0.81397 0.76399 0.52947 0.88204 0.75695 0.83947 0.08040 0.09271 0.12803 1.17440 0.81412 0.74593 0.61677 0.83701 0.92110 0.83496 0.09506 0.16296 0.13060 1.17437 0.81430 0.74928 0.66847 0.71608 0.94502 0.96791 0.06664 0.18829 0.20558 0.51302 0.25103 0.51227 0.20714 0.51323 0.27505 0.51603 0.24234 0.51214 0.28391 0.51168 0.23965 0.47627 0.15624 0.47612 0.16803 0.47611 0.16051 0.51206 0.27322 0.51090 0.25035 0.51350 0.25365 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 O O O O O C C C C C C H H H H H H H H H H H H -0.220347 -0.469156 -0.454415 -0.313343 -0.445798 -0.152327 -0.177776 -0.071891 -0.061616 -0.332912 -0.495944 0.235948 0.280594 0.211713 0.241638 0.203944 0.248667 0.367482 0.355845 0.363373 0.214716 0.238758 0.232847 0.00000 1.15455456e+00 2.28520316e-01 7.97684498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9346 0.5808 2.0275 3.6139 -60.8295 -69.0246 -66.4914 -1.5111 0.9530 -3.1653 4.6190 -3.5761 -1.0429 -1.5111 0.9530 -3.1653 35.1048 2.7461 -6.3262 1.1561 12.8671 -5.4999 3.6957 3.6905 17.3561 4.5694 -1119.6187 -673.3616 -223.7991 -27.1208 41.1967 -35.1399 23.6008 4.2347 -4.5735 -323.1024 -238.6619 -164.3052 -18.5402 -3.7861 -1.4175 0 -611.1941507 3.774E-9 2.862E-5 3.4341237,-2.6587354,-0.7753883,-1.123499,0.708535,-2.3533548 C01 [X(C6H12O5)] 1.1545546 0.2285203 0.7976845 @ -0.000006480 -0.000042752 -0.000038732 0.000009066 0.000000443 0.000004054 -0.000034385 0.000024974 0.000007329 -0.000033731 -0.000000752 0.000026616 -0.000010382 0.000030366 0.000004663 0.000052741 0.000028202 -0.000036468 -0.000074669 -0.000010504 0.000021194 0.000039698 -0.000054178 -0.000000396 0.000013009 0.000097894 -0.000016987 -0.000043623 -0.000009814 0.000061625 0.000078671 -0.000007342 -0.000037031 -0.000011975 -0.000010670 -0.000002198 0.000025813 -0.000002667 -0.000000066 -0.000012735 0.000015614 -0.000011798 0.000001180 -0.000007894 0.000010818 0.000002994 0.000004751 -0.000024483 0.000023148 0.000006153 -0.000006435 -0.000004242 -0.000051098 0.000024189 0.000031260 -0.000014532 0.000011861 -0.000011652 -0.000017942 0.000004095 -0.000016724 0.000016808 0.000012781 -0.000008747 0.000014860 -0.000002108 -0.000008233 -0.000009919 -0.000012522 152.06119999999999 AuxInfo=1/0/N:11,10,8,6,7,9,5,2,3,4,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s4s7;s1s8;s4;s6;s7;s8;s9;s10;s10;s2;s3;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000102169 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:11,10,8,6,7,9,5,2,3,4,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s4s7;s1s8;s4;s6;s7;s8;s9;s10;s10;s2;s3;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18626.inp" -scrdir="/scratch/" chk=000102169-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 000102169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 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 15.9949146 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 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 (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| 0.000111 0.000038 0.012046 0.002814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.808385e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.6567160990 134 312 134 44 44 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 23 23 23 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 0 152.06119999999999 AuxInfo=1/0/N:11,10,8,6,7,9,5,2,3,4,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s4s7;s1s8;s4;s6;s7;s8;s9;s10;s10;s2;s3;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.245732 0.000000 3.772867 2.915991 0.000000 2.436731 4.273275 2.766693 0.000000 3.075021 2.747585 4.346313 4.631047 0.000000 2.924240 1.468974 2.464310 2.927938 2.460870 0.000000 2.479920 2.461044 1.469947 2.381866 3.024802 1.538804 0.000000 2.534388 2.414739 3.828648 3.577743 1.463146 1.540363 2.534893 0.000000 1.447732 3.818618 2.490129 1.469938 3.619733 2.528853 1.539287 2.953906 0.000000 1.483750 3.780167 4.282758 3.033659 2.445083 2.523380 2.918352 1.534076 2.470307 0.000000 3.023882 5.725179 4.072774 1.471040 5.761192 4.337854 3.736953 4.732213 2.458466 3.795045 0.000000 3.316851 2.131743 2.698517 2.602132 3.414552 1.109438 2.170536 2.181234 2.799961 2.827734 3.967403 0.000000 2.775302 2.658016 2.066430 3.345384 2.719254 2.171520 1.101906 2.805129 2.165878 3.304685 4.572951 3.081492 0.000000 3.457349 2.721955 4.626198 4.265209 2.120489 2.171965 3.487093 1.112316 3.916236 2.158244 5.369994 2.448547 3.837902 0.000000 2.029048 4.651512 2.827461 2.123760 4.340084 3.506094 2.211127 3.928640 1.106830 3.367019 2.642811 3.841475 2.489191 4.948325 0.000000 2.124315 4.198571 4.588928 2.831487 3.388032 2.868154 3.425158 2.167886 2.835248 1.108039 3.421592 2.728856 4.069175 2.391382 3.796961 0.000000 2.053624 4.557779 5.270149 4.027583 2.585274 3.468547 3.845213 2.170715 3.347715 1.100532 4.586049 3.864710 4.010811 2.588684 4.070535 1.808138 0.000000 4.697825 0.993204 2.423372 4.352874 3.565647 2.001705 2.496424 3.260674 3.979332 4.479848 5.822266 2.483151 2.704220 3.660043 4.680323 4.859324 5.336695 0.000000 3.881749 3.462580 0.995643 2.237217 4.920006 2.776033 1.992420 4.138972 2.513418 4.383997 3.458177 2.615084 2.857928 4.841488 2.899135 4.456971 5.438526 3.030186 0.000000 3.845385 2.198449 4.236234 5.058132 0.995355 2.476424 3.138048 1.981692 4.097543 3.274331 6.322159 3.484553 2.743779 2.451078 4.804779 4.116958 3.546587 2.985805 4.914659 0.000000 3.471439 6.279524 4.207127 2.132494 6.299092 4.964223 4.049019 5.445027 2.752384 4.536062 1.108570 4.733850 4.739887 6.207945 2.471361 4.351669 5.270909 6.261639 3.644483 6.833797 0.000000 2.722791 6.065388 4.801831 2.129367 5.624993 4.609355 4.154540 4.636657 2.729297 3.417654 1.105186 4.325692 4.884620 5.227685 2.956654 3.005968 4.001714 6.323931 4.318844 6.325350 1.805846 0.000000 3.974493 6.176254 4.570375 2.066965 6.514911 4.841982 4.441883 5.340506 3.370635 4.496142 1.100693 4.236893 5.389050 5.819053 3.655609 3.900905 5.324672 6.230421 3.781139 7.022564 1.807770 1.808674 0.000000 C6H12O5 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 0 152.06119999999999 AuxInfo=1/0/N:11,10,8,6,7,9,5,2,3,4,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s4s7;s1s8;s4;s6;s7;s8;s9;s10;s10;s2;s3;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5491744 0.9373491 0.6844633 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= 4095 NPrTT= 20770 LenC2= 3949 LenP2D= 13996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.59D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.012107887020 -611.029758897950 -0.017651010930 -611.184905619029 -0.155146721078 -611.191454940287 -0.006549321258 -611.194073045491 -0.002618105204 -611.194204604592 -0.000131559101 -611.194215824167 -0.000011219575 -611.194217027541 -0.000001203374 -611.194116454618 0.000100572923 -611.194116677739 -0.000000223121 -611.194116685317 -0.000000007578 -611.194116757965 -0.000000072648 -611.194116758835 -0.000000000869 -611.194116758906 -0.000000000071 -611.194116758905 0.000000000000 -611.194116758897 0.000000000009 -611.194116759 16 6.084977987974e+02 -2.870068898348e+03 9.327202666931e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 7.13D+01 1.49D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 1.37D+01 4.16D-01. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 3.89D-02 2.38D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 1.30D-05 3.64D-04. 38 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 5.12D-10 2.98D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 5.43D-14 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.076 -1.035 81.048 2.396 1.934 67.074 128.363 -2.490 129.136 5.949 -1.540 115.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT797.700S 2017-07-27T05:29:09.000+02:00 -18.78994 -18.78050 -18.77344 -18.77168 -18.75337 -10.00865 -9.96160 -9.96054 -9.96018 -9.95272 -9.95149 -0.98556 -0.95226 -0.93881 -0.92345 -0.91596 -0.72001 -0.70371 -0.63919 -0.59513 -0.58180 -0.51726 -0.49141 -0.47139 -0.46185 -0.45342 -0.44226 -0.42468 -0.39820 -0.39571 -0.37828 -0.37466 -0.36313 -0.34803 -0.32885 -0.30747 -0.29527 -0.28787 -0.26532 -0.25395 -0.24189 -0.23544 -0.22297 -0.21320 0.01945 0.03356 0.04613 0.07014 0.08605 0.09176 0.10445 0.10598 0.10837 0.12608 0.12722 0.14226 0.15286 0.15585 0.16420 0.17084 0.18134 0.18583 0.19525 0.21274 0.21812 0.22773 0.24692 0.25521 0.26249 0.29459 0.31734 0.32516 0.34726 0.35061 0.36151 0.37362 0.39435 0.40324 0.42715 0.43338 0.45632 0.46765 0.47554 0.51407 0.54785 0.61732 0.64392 0.64846 0.69514 0.72175 0.74020 0.78661 0.79852 0.83149 0.83980 0.85605 0.87555 0.89338 0.91790 0.93235 0.93532 0.94741 0.97135 0.99389 1.01643 1.02315 1.04172 1.06751 1.09222 1.10133 1.11666 1.15225 1.15899 1.17432 1.19935 1.29763 1.31548 1.42054 1.64213 1.68734 1.74076 1.75753 1.81562 22.39273 22.48649 22.53470 22.56760 22.62287 22.63133 41.48364 41.49381 41.52437 41.53247 41.55552 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 O O O O O C C C C C C H H H H H H H H H H H H -0.220407 -0.469121 -0.454399 -0.313435 -0.445803 -0.152312 -0.178027 -0.071883 -0.061204 -0.332952 -0.495940 0.235916 0.280630 0.211731 0.241587 0.203937 0.248666 0.367474 0.355844 0.363380 0.214706 0.238759 0.232853 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.220407 -0.101647 -0.098556 -0.313435 -0.082423 0.083603 0.102604 0.139848 0.180384 0.119651 0.190378 0.00000 -1.16868917e+00 1.73390376e-01 -7.90932536e-01 9.00764141e+01 -1.03545313e+00 8.10478920e+01 2.39617234e+00 1.93383862e+00 6.70741972e+01 -17.4028 -12.6944 -5.1238 0.0003 0.0004 0.0007 80.3021 99.8892 115.8109 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 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 80.2899 99.8840 115.8072 144.6752 180.5858 194.3272 231.6486 264.5514 298.4725 336.7520 355.4038 396.9620 459.1754 470.7083 501.6730 546.1604 561.4101 584.9620 676.6486 723.6456 801.2393 827.1905 890.4344 904.2223 940.5835 996.4674 1009.6487 1027.2352 1040.1886 1066.0644 1095.1965 1116.9470 1120.4593 1143.3798 1182.4686 1218.7120 1234.2125 1261.0658 1275.2765 1312.8509 1320.0980 1325.0767 1346.4495 1362.4771 1371.9019 1383.4884 1396.8730 1431.5729 1444.8332 1457.3074 1479.3199 2948.5602 2962.6960 2991.3945 3000.1556 3020.4698 3058.8251 3085.5074 3109.0628 3118.9403 3498.4969 3501.4956 3534.5819 3.6906 4.3140 2.7762 1.4454 4.3463 3.4415 4.6075 4.7936 3.6426 2.7571 4.3089 5.3464 1.2932 2.7734 1.1612 1.1699 4.6387 4.2401 4.5450 5.8041 4.0138 3.6684 4.3619 2.1265 3.5385 5.2200 5.7315 5.0809 2.3363 4.0626 2.2555 1.2829 2.3959 1.3522 1.2069 1.1567 1.2696 1.2300 1.3505 1.3114 1.1796 1.2943 1.2481 1.3629 1.2832 1.5977 1.6418 1.1402 1.0882 1.0509 1.0523 1.0826 1.0338 1.0770 1.0747 1.0870 1.1006 1.0860 1.0984 1.1019 1.0648 1.0647 1.0654 0.0140 0.0254 0.0219 0.0178 0.0835 0.0766 0.1457 0.1977 0.1912 0.1842 0.3207 0.4964 0.1606 0.3620 0.1722 0.2056 0.8614 0.8548 1.2261 1.7907 1.5182 1.4789 2.0377 1.0244 1.8445 3.0538 3.4424 3.1588 1.4894 2.7203 1.5940 0.9430 1.7722 1.0415 0.9942 1.0122 1.1394 1.1525 1.2940 1.3317 1.2111 1.3389 1.3332 1.4906 1.4229 1.8018 1.8875 1.3768 1.3385 1.3149 1.3568 5.5455 5.3465 5.6783 5.6994 5.8429 6.0674 6.0918 6.2556 6.3157 7.6782 7.6908 7.8422 0.7743 0.9819 7.1105 1.3324 1.5751 8.9134 9.4481 13.2370 8.6589 8.4128 6.0560 9.1031 24.9594 40.9937 109.0901 264.3058 27.2478 28.1754 13.8706 54.0817 9.2910 25.3789 8.3013 4.4906 84.9231 200.8647 122.4206 57.6582 29.2100 32.7215 32.6985 2.0973 44.2833 11.8561 8.3932 41.1300 93.7480 20.5179 1.5928 16.8661 20.4384 4.5503 10.5051 13.2933 25.9324 24.8411 7.8097 6.9175 8.8676 11.4564 11.3517 42.6285 61.7657 8.9009 89.4525 37.4033 39.1548 10.1284 11.6974 20.6421 23.8960 21.7429 21.3446 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.07 -0.13 0.02 0.03 0.03 -0.07 -0.06 -0.10 -0.05 -0.02 0.01 -0.01 0.04 0.14 0.06 -0.02 -0.01 -0.01 -0.03 -0.06 0.10 0.00 0.04 0.02 -0.07 -0.06 0.10 -0.02 -0.09 -0.15 0.21 0.20 0.09 -0.06 -0.04 -0.03 0.01 -0.04 0.21 0.01 0.09 0.06 -0.12 -0.02 0.17 0.01 -0.13 0.08 -0.03 -0.11 -0.03 0.03 -0.01 -0.08 -0.12 -0.09 -0.01 0.03 0.18 0.01 0.38 0.23 -0.32 0.20 0.30 -0.20 0.20 0.23 0.04 0.06 -0.01 0.15 -0.05 0.19 -0.06 0.06 -0.18 -0.07 0.00 0.06 -0.07 -0.13 -0.02 0.08 0.05 0.03 -0.01 0.08 -0.05 -0.01 0.02 -0.04 0.02 0.05 0.01 -0.08 0.10 -0.12 0.01 -0.21 0.12 0.19 0.14 -0.02 -0.04 0.18 -0.02 -0.01 0.04 -0.05 0.07 0.04 0.05 -0.12 0.27 -0.10 -0.15 0.03 -0.26 0.20 -0.01 0.10 -0.08 -0.03 -0.17 -0.03 -0.16 0.07 0.02 -0.35 0.19 0.19 -0.20 0.06 -0.10 -0.23 0.18 0.03 0.02 0.09 0.03 -0.01 0.13 -0.08 0.01 -0.03 0.04 -0.11 -0.09 0.11 -0.05 -0.16 0.00 0.02 0.04 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