Gaussian 09 GINC-KIMIK2027 CBGUSER 000214678 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:9,8,5,6,7,3,4,1,2/E:(4,5)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s3;s5;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1417.inp" -scrdir="/scratch/" chk=000214678.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 000214678 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 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 6 24 7 25 4 5 8 10 6 7 11 9 12 13 14 15 16 17 18 19 20 21 22 23 1.4347 0.9754 1.4364 0.9756 1.5494 1.5435 1.5327 1.1239 1.5401 1.5362 1.1199 1.5265 1.1066 1.1088 1.1059 1.106 1.1041 1.1062 1.0964 1.0966 1.0942 1.0968 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 7 4 4 4 5 5 8 3 3 3 6 6 7 3 3 3 9 9 12 1 1 1 4 4 14 2 2 2 4 4 16 3 3 3 18 18 19 5 5 5 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 24 25 5 8 10 8 10 10 6 7 11 7 11 11 9 12 13 12 13 13 4 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 110.671 110.7356 111.5058 112.521 106.3258 110.0764 108.3619 107.8306 111.072 112.6872 107.4284 109.5088 107.744 108.2186 112.738 110.2279 109.0837 109.985 109.1154 105.4195 110.9899 102.6159 109.4724 112.6348 111.1858 109.6001 110.6629 109.2173 102.4578 111.8203 112.7994 109.4549 111.3366 110.9434 112.5387 106.8012 107.7546 107.1905 111.5156 111.8558 111.127 107.3495 107.3066 107.4498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 24 24 24 25 25 25 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 14 15 4 16 17 6 7 11 6 7 11 6 7 11 9 12 13 9 12 13 9 12 13 18 19 20 18 19 20 18 19 20 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 21 22 23 21 22 23 21 22 23 63.1324 -176.3184 -59.9754 64.4781 -59.0366 -175.0278 -161.9253 74.778 -44.3266 73.825 -49.4717 -168.5763 -44.0059 -167.3026 73.5929 69.8301 -53.4928 -168.7904 -164.5556 72.1215 -43.1761 -46.8574 -170.1804 74.5221 -50.8209 -169.6223 70.2809 -175.8561 65.3425 -54.7542 66.1174 -52.6841 -172.7808 64.2814 -50.1394 -173.603 -170.617 74.9621 -48.5015 -53.1252 -167.5461 68.9903 -170.6338 -48.6334 75.2482 65.2039 -172.7957 -48.9141 -51.9899 70.0104 -166.108 59.5405 -60.6902 179.2195 -177.0016 62.7677 -57.3226 -61.821 177.9483 57.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3662 LenP2D= 13010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.49D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00285 0.00293 0.00326 0.00410 0.00571 0.00915 0.01217 0.03200 0.03456 0.03618 0.04646 0.04714 0.04734 0.04784 0.04880 0.04947 0.05325 0.05370 0.05485 0.05507 0.05559 0.05606 0.05654 0.08635 0.11298 0.11729 0.12451 0.13883 0.14026 0.14995 0.15945 0.16000 0.16000 0.16002 0.16023 0.16052 0.16106 0.16941 0.17109 0.17980 0.18807 0.22037 0.22091 0.23596 0.27896 0.28159 0.28861 0.29124 0.29771 0.30143 0.31210 0.31933 0.32622 0.32751 0.32998 0.33016 0.33139 0.33200 0.34010 0.34057 0.34117 0.34226 0.34266 0.34432 0.35778 0.40198 0.50591 0.52263 RFO step: Lambda=-4.82831744D-07. 1 2 3 0.00278689 0.00000345 0.00000000 0.00000228 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.78887 1.87254 2.79052 1.87287 2.95347 2.94024 2.92930 2.09809 2.92183 2.92284 2.10597 2.92013 2.09799 2.09508 2.08546 2.09531 2.09729 2.08443 2.08891 2.08889 2.09121 2.09020 2.09031 2.08911 1.89419 1.89509 1.96802 1.96452 1.84527 1.92601 1.87242 1.88137 1.95397 1.97577 1.87618 1.91574 1.86873 1.86782 1.99610 1.91852 1.88724 1.91457 1.89433 1.84678 1.96331 1.81525 1.93718 1.93329 1.91686 1.89490 1.96200 1.92697 1.81099 1.93099 1.94042 1.88799 1.95771 1.92260 1.94919 1.87351 1.88382 1.87337 1.93246 1.95733 1.93856 1.87714 1.88259 1.87253 1.13929 -3.05085 -1.01635 1.11413 -1.05134 -3.07078 -2.75903 1.34751 -0.71146 1.33133 -0.84531 -2.90428 -0.71832 -2.89496 1.32926 1.21426 -0.94818 -2.95647 -2.85545 1.26529 -0.74299 -0.81029 -2.97274 1.30216 -0.89030 -2.97602 1.22713 -3.10572 1.09174 -0.98829 1.13785 -0.94787 -3.02790 1.10529 -0.91796 -3.01098 -2.96831 1.29163 -0.80140 -0.94675 -2.97000 1.22017 -2.92397 -0.76073 1.33753 1.16200 -2.95795 -0.85969 -0.86014 1.30309 -2.88183 1.01528 -1.08153 3.10650 -3.10335 1.08302 -1.01213 -1.09325 3.09312 0.99797 -0.00012 -0.00016 -0.00013 -0.00015 0.00009 0.00008 -0.00007 -0.00002 0.00006 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00003 0.00005 -0.00001 0.00002 0.00002 -0.00002 0.00015 -0.00007 -0.00002 -0.00007 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00014 -0.00003 -0.00006 -0.00001 -0.00006 0.00001 -0.00003 -0.00002 0.00002 0.00005 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00007 0.00001 0.00004 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00004 0.00005 0.00003 -0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00045 0.00000 -0.00042 -0.00003 0.00023 0.00008 -0.00012 0.00002 0.00005 -0.00001 -0.00004 -0.00007 0.00000 0.00000 0.00004 0.00006 0.00004 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00025 0.00020 0.00041 0.00012 0.00005 -0.00029 -0.00011 -0.00021 0.00003 0.00012 0.00013 -0.00012 -0.00021 0.00004 0.00025 0.00009 -0.00027 0.00017 -0.00022 -0.00005 0.00002 0.00036 -0.00003 -0.00006 -0.00019 -0.00007 0.00007 0.00009 0.00013 -0.00017 -0.00007 -0.00004 0.00005 0.00007 -0.00007 -0.00004 0.00001 -0.00002 0.00008 0.00008 -0.00005 0.00001 -0.00006 -0.00006 -0.00126 -0.00111 -0.00101 0.00061 0.00071 0.00064 0.00092 0.00096 0.00076 0.00088 0.00092 0.00072 0.00104 0.00108 0.00087 0.00202 0.00154 0.00170 0.00226 0.00179 0.00194 0.00180 0.00132 0.00148 0.00039 0.00036 0.00039 -0.00002 -0.00004 -0.00001 0.00039 0.00036 0.00039 0.00039 -0.00003 0.00022 0.00048 0.00006 0.00031 0.00035 -0.00007 0.00018 -0.00031 -0.00026 -0.00047 -0.00034 -0.00030 -0.00051 -0.00005 -0.00001 -0.00022 -0.00019 -0.00031 -0.00025 0.00024 0.00012 0.00018 0.00015 0.00003 0.00009 0.00023 -0.00035 0.00019 -0.00029 -0.00008 0.00012 -0.00006 -0.00004 0.00014 0.00001 -0.00003 0.00014 0.00000 0.00002 -0.00007 -0.00013 -0.00010 -0.00002 0.00005 0.00005 0.00004 0.00005 -0.00001 0.00004 0.00004 -0.00004 0.00008 -0.00052 0.00000 0.00012 0.00005 0.00030 -0.00025 -0.00033 0.00004 0.00010 0.00016 0.00033 0.00022 0.00011 -0.00008 0.00019 -0.00019 -0.00030 -0.00003 -0.00064 0.00023 0.00036 0.00016 -0.00011 0.00016 -0.00011 -0.00028 0.00026 -0.00007 0.00001 -0.00012 0.00012 0.00023 -0.00016 -0.00013 0.00004 -0.00001 0.00011 0.00021 -0.00003 -0.00019 -0.00011 0.00313 0.00315 0.00277 -0.00127 -0.00164 -0.00145 0.00050 0.00081 0.00057 0.00069 0.00100 0.00076 0.00060 0.00092 0.00068 0.00155 0.00105 0.00139 0.00102 0.00052 0.00086 0.00147 0.00097 0.00131 -0.00052 -0.00032 -0.00060 -0.00033 -0.00013 -0.00041 -0.00063 -0.00042 -0.00071 -0.00043 0.00016 -0.00004 -0.00097 -0.00038 -0.00057 -0.00044 0.00015 -0.00004 -0.00072 -0.00055 -0.00042 -0.00023 -0.00006 0.00007 -0.00065 -0.00048 -0.00034 -0.00071 -0.00074 -0.00082 -0.00025 -0.00028 -0.00037 -0.00061 -0.00064 -0.00072 -0.00022 -0.00035 -0.00023 -0.00032 0.00015 0.00020 -0.00018 -0.00002 0.00020 0.00001 -0.00007 0.00007 0.00000 0.00002 -0.00003 -0.00006 -0.00007 0.00000 0.00004 0.00005 0.00003 0.00007 -0.00005 0.00003 0.00029 0.00015 0.00049 -0.00040 0.00005 -0.00016 -0.00006 0.00009 -0.00022 -0.00021 0.00017 -0.00001 -0.00006 0.00037 0.00047 0.00019 -0.00035 0.00036 -0.00041 -0.00034 -0.00001 -0.00029 0.00020 0.00029 -0.00003 -0.00018 0.00023 -0.00002 -0.00015 0.00009 -0.00015 -0.00003 -0.00007 0.00019 0.00016 -0.00021 -0.00011 0.00002 0.00007 0.00018 0.00015 -0.00002 -0.00025 -0.00017 0.00187 0.00204 0.00177 -0.00066 -0.00092 -0.00080 0.00142 0.00177 0.00133 0.00157 0.00192 0.00148 0.00164 0.00199 0.00155 0.00357 0.00259 0.00309 0.00328 0.00231 0.00281 0.00327 0.00229 0.00279 -0.00013 0.00004 -0.00021 -0.00035 -0.00017 -0.00042 -0.00024 -0.00006 -0.00031 -0.00005 0.00013 0.00019 -0.00049 -0.00031 -0.00026 -0.00009 0.00008 0.00014 -0.00102 -0.00081 -0.00089 -0.00057 -0.00036 -0.00043 -0.00070 -0.00049 -0.00056 -0.00090 -0.00105 -0.00107 -0.00002 -0.00017 -0.00019 -0.00046 -0.00061 -0.00063 2.78866 1.87218 2.79029 1.87254 2.95362 2.94044 2.92912 2.09807 2.92202 2.92285 2.10590 2.92021 2.09799 2.09510 2.08543 2.09524 2.09722 2.08444 2.08895 2.08894 2.09124 2.09027 2.09026 2.08914 1.89447 1.89524 1.96851 1.96412 1.84533 1.92585 1.87236 1.88146 1.95375 1.97556 1.87634 1.91573 1.86867 1.86818 1.99656 1.91871 1.88689 1.91493 1.89392 1.84644 1.96330 1.81497 1.93738 1.93359 1.91683 1.89472 1.96222 1.92695 1.81084 1.93108 1.94027 1.88796 1.95764 1.92279 1.94935 1.87330 1.88371 1.87339 1.93253 1.95751 1.93872 1.87712 1.88234 1.87236 1.14116 -3.04881 -1.01458 1.11347 -1.05227 -3.07159 -2.75761 1.34928 -0.71013 1.33290 -0.84339 -2.90280 -0.71668 -2.89297 1.33080 1.21783 -0.94559 -2.95338 -2.85217 1.26760 -0.74019 -0.80702 -2.97044 1.30496 -0.89043 -2.97598 1.22692 -3.10607 1.09157 -0.98872 1.13762 -0.94793 -3.02822 1.10524 -0.91783 -3.01079 -2.96880 1.29131 -0.80165 -0.94684 -2.96991 1.22031 -2.92500 -0.76155 1.33664 1.16143 -2.95831 -0.86012 -0.86084 1.30261 -2.88239 1.01438 -1.08258 3.10543 -3.10337 1.08285 -1.01232 -1.09371 3.09251 0.99734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000042 0.008450 0.002786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.387266e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 6 24 7 25 4 5 8 10 6 7 11 9 12 13 14 15 16 17 18 19 20 21 22 23 1.4758 0.9909 1.4767 0.9911 1.5629 1.5559 1.5501 1.1103 1.5462 1.5467 1.1144 1.5453 1.1102 1.1087 1.1036 1.1088 1.1098 1.103 1.1054 1.1054 1.1066 1.1061 1.1061 1.1055 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 7 4 4 4 5 5 8 3 3 3 6 6 7 3 3 3 9 9 12 1 1 1 4 4 14 2 2 2 4 4 16 3 3 3 18 18 19 5 5 5 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 24 25 5 8 10 8 10 10 6 7 11 7 11 11 9 12 13 12 13 13 4 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 108.5289 108.5805 112.7592 112.5585 105.7264 110.3523 107.2817 107.7944 111.954 113.2032 107.497 109.7639 107.0701 107.018 114.3678 109.923 108.1307 109.6969 108.5373 105.8129 112.4896 104.0064 110.992 110.7695 109.828 108.5699 112.4141 110.4071 103.7619 110.6375 111.1779 108.1739 112.1685 110.1566 111.6804 107.3444 107.9349 107.3361 110.7221 112.1468 111.0714 107.5521 107.8646 107.2879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 24 24 24 25 25 25 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 12 12 12 13 13 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 4 14 15 4 16 17 6 7 11 6 7 11 6 7 11 9 12 13 9 12 13 9 12 13 18 19 20 18 19 20 18 19 20 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 21 22 23 21 22 23 21 22 65.2765 -174.801 -58.2325 63.8349 -60.2374 -175.9428 -158.0808 77.2065 -40.7635 76.2798 -48.4328 -166.4028 -41.1566 -165.8693 76.1607 69.5721 -54.3267 -169.393 -163.6052 72.496 -42.5703 -46.4263 -170.3252 74.6085 -51.0103 -170.5136 70.3094 -177.9447 62.5519 -56.6251 65.1942 -54.3091 -173.4861 63.3282 -52.5952 -172.5165 -170.0719 74.0047 -45.9166 -54.2448 -170.1682 69.9104 -167.5312 -43.5868 76.6348 66.5774 -169.4781 -49.2565 -49.2826 74.6618 -165.1166 58.1712 -61.9673 177.9894 -177.8091 62.0525 -57.9908 -62.6388 177.2228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,5,6,7,3,4,1,2/E:(4,5)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s3;s5;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203414 0.000000 3.003617 3.822844 0.000000 2.452224 2.445457 1.549416 0.000000 4.255351 4.402780 1.543515 2.556674 0.000000 1.434747 2.969375 2.547252 1.540096 3.895496 0.000000 3.782593 1.436391 2.568375 1.536166 3.214682 2.512342 0.000000 3.876278 4.368938 1.532688 2.563006 2.521062 3.189566 2.975334 0.000000 4.365329 4.937611 2.556192 3.155782 1.526516 4.375427 4.068327 3.877545 0.000000 2.506197 4.595762 1.123861 2.154697 2.176791 2.617378 3.492195 2.160344 2.693345 0.000000 2.637222 2.627600 2.166632 1.119900 2.648481 2.162720 2.165571 3.496002 2.682233 2.548967 0.000000 4.891876 3.989211 2.188154 2.756059 1.106564 4.253075 2.857001 2.871616 2.170109 3.097980 2.852739 0.000000 4.986476 5.386910 2.175085 3.501489 1.108802 4.709419 4.101341 2.624057 2.160614 2.597521 3.719355 1.762494 0.000000 1.993635 3.572863 2.757707 2.214911 4.265962 1.105886 2.918140 2.850118 5.006065 2.805557 3.102903 4.645133 4.890341 0.000000 2.083158 2.572663 3.514448 2.196849 4.732572 1.105957 2.682805 4.124518 5.117813 3.684250 2.572109 4.921560 5.634721 1.807398 0.000000 4.633513 2.079957 2.762283 2.199918 2.867980 3.488011 1.104083 3.133131 3.799585 3.826944 2.590647 2.169167 3.687572 3.876083 3.749877 0.000000 4.103298 1.993115 2.984500 2.213720 3.862656 2.710671 1.106226 2.835769 4.931010 3.877455 3.104319 3.541078 4.569455 2.699555 2.858683 1.804529 0.000000 3.582829 4.397745 2.184999 2.760562 3.486694 2.838291 3.154495 1.096445 4.717044 2.545975 3.821131 3.836994 3.680692 2.156791 3.718283 3.619105 2.732751 0.000000 4.505314 5.446096 2.180156 3.510236 2.817137 4.078317 4.040695 1.096559 4.123156 2.452017 4.327591 3.336739 2.480188 3.673481 5.085655 4.079008 3.912702 1.760596 0.000000 4.699070 4.178765 2.198207 2.928086 2.755388 3.770744 2.769548 1.094212 4.245786 3.095821 3.847807 2.676488 2.846901 3.476735 4.533098 2.660215 2.504887 1.769518 1.763230 0.000000 4.165154 5.646109 2.823563 3.583966 2.182057 4.511300 4.762374 4.128608 1.096816 2.502569 3.154401 3.092592 2.526233 5.085990 5.344692 4.668131 5.544503 4.870374 4.200749 4.724672 0.000000 4.042140 4.331358 2.837221 2.857708 2.185587 4.028659 3.747745 4.300240 1.095898 3.017817 2.048816 2.548815 3.088838 4.851423 4.581057 3.597399 4.739463 4.998309 4.768126 4.636570 1.766598 0.000000 5.453339 5.654196 3.510475 4.130507 2.176618 5.431243 4.830883 4.677752 1.096041 3.720531 3.615494 2.503508 2.494567 6.058633 6.128095 4.355201 5.715140 5.611763 4.818494 4.894579 1.766226 1.767109 0.000000 0.975440 4.239390 3.375730 2.673336 4.365358 1.999509 4.016102 4.508076 4.155928 2.901611 2.433032 4.977485 5.194484 2.836586 2.362342 4.793158 4.547631 4.377747 5.147173 5.269675 3.952112 3.646721 5.196232 0.000000 4.385033 0.975628 4.053230 2.677464 4.385487 3.370534 2.001851 4.867810 4.637954 4.769211 2.436223 3.956057 5.440611 4.172689 2.983596 2.354280 2.836427 5.037003 5.897116 4.727918 5.389612 3.879643 5.268255 4.204921 0.000000 1.5288035 1.1122202 0.9582768 -9.89620 -9.88957 -9.88123 -9.87647 -0.93906 -0.93225 -0.74771 -0.68606 -0.64932 -0.60901 -0.57712 -0.54924 -0.49908 -0.46575 -0.43647 -0.42080 -0.40465 -0.38779 -0.37862 -0.37647 -0.35720 -0.35116 -0.33124 -0.32079 -0.31020 -0.29010 -0.28000 -0.27685 -0.26626 -0.25892 -0.22213 -0.20531 0.03601 0.04675 0.07611 0.08117 0.10981 0.11852 0.12078 0.12832 0.13783 0.14271 0.15024 0.16261 0.16605 0.17220 0.17565 0.18415 0.18568 0.19744 0.20822 0.21440 0.21984 0.23223 0.25377 0.26059 0.27801 0.29883 0.30481 0.32365 0.32765 0.33745 0.35760 0.37023 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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 -18.75580 -18.75037 -9.94018 -9.93197 -9.90157 -9.89620 -9.88957 -9.88123 -9.87647 -0.93906 -0.93225 -0.74771 -0.68606 -0.64932 -0.60901 -0.57712 -0.54924 -0.49908 -0.46575 -0.43647 -0.42080 -0.40465 -0.38779 -0.37862 -0.37647 -0.35720 -0.35116 -0.33124 -0.32079 -0.31020 -0.29010 -0.28000 -0.27685 -0.26626 -0.25892 -0.22213 -0.20531 0.03601 0.04675 0.07611 0.08117 0.10981 0.11852 0.12078 0.12832 0.13783 0.14271 0.15024 0.16261 0.16605 0.17220 0.17565 0.18415 0.18568 0.19744 0.20822 0.21440 0.21984 0.23223 0.25377 0.26059 0.27801 0.29883 0.30481 0.32365 0.32765 0.33745 0.35760 0.37023 0.38154 0.38806 0.40468 0.43272 0.44108 0.45448 0.45779 0.49227 0.49456 0.53256 0.54105 0.57525 0.63206 0.66737 0.67672 0.73857 0.79180 0.81534 0.85474 0.85721 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S 1.13229 0.85955 0.94381 0.88818 1.33844 1.14154 0.98397 0.52753 0.41205 0.19354 1.13229 0.85954 0.94327 0.89223 1.13742 1.22686 1.09873 0.40778 0.42692 0.29948 1.17432 0.81414 0.72107 0.56452 0.85173 0.89312 0.87141 0.00480 0.09089 -0.01481 1.17434 0.81402 0.72762 0.55927 0.87472 0.86949 0.87854 0.02603 0.03736 0.16614 1.17429 0.81421 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,5,6,7,3,4,1,2/E:(4,5)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s3;s5;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.326921 0.000000 3.073938 3.896798 0.000000 2.512830 2.512891 1.562909 0.000000 4.305033 4.498848 1.555908 2.597117 0.000000 1.475808 3.054854 2.576859 1.546165 3.931408 0.000000 3.850270 1.476679 2.596115 1.546702 3.297337 2.529868 0.000000 3.984769 4.453963 1.550117 2.589280 2.549774 3.258158 3.004294 0.000000 4.413790 5.064438 2.606279 3.236002 1.545268 4.427392 4.185101 3.935195 0.000000 2.554031 4.656234 1.110262 2.148493 2.163304 2.617951 3.496640 2.165052 2.723069 0.000000 2.690644 2.652342 2.175311 1.114431 2.669760 2.155037 2.154808 3.514243 2.762704 2.561946 0.000000 4.960075 4.088584 2.197872 2.803175 1.110208 4.307157 2.959846 2.899403 2.185603 3.085584 2.863286 0.000000 5.021529 5.478201 2.173379 3.528463 1.108670 4.733656 4.173520 2.630714 2.169406 2.572405 3.736852 1.769892 0.000000 2.045548 3.629102 2.776398 2.195144 4.297502 1.103578 2.899975 2.912215 5.054713 2.802108 3.081319 4.692434 4.911481 0.000000 2.140055 2.617654 3.531341 2.187021 4.759722 1.108789 2.659616 4.171524 5.171156 3.687505 2.553295 4.961705 5.651874 1.796290 0.000000 4.693821 2.134298 2.738974 2.198650 2.926971 3.496107 1.109836 3.071928 3.922783 3.794533 2.598964 2.258250 3.727714 3.833905 3.737583 0.000000 4.142400 2.042603 2.999479 2.200376 3.945045 2.704197 1.103035 2.862248 5.035789 3.857157 3.077509 3.658925 4.644476 2.654248 2.811793 1.792227 0.000000 3.720600 4.504748 2.217636 2.803627 3.528819 2.936294 3.186161 1.105406 4.792643 2.564661 3.862450 3.885616 3.692074 2.250649 3.795479 3.562867 2.744115 0.000000 4.614749 5.534208 2.192178 3.538136 2.814401 4.152421 4.075637 1.105392 4.145406 2.463476 4.346982 3.330410 2.448878 3.755422 5.144190 4.021335 3.952213 1.781109 0.000000 4.810400 4.241353 2.212442 2.947277 2.790226 3.841805 2.790426 1.106620 4.303915 3.101141 3.846229 2.706100 2.874167 3.543501 4.574662 2.570039 2.552780 1.788828 1.781993 0.000000 4.171829 5.756634 2.860353 3.639233 2.195641 4.528978 4.851238 4.172965 1.106089 2.526359 3.225499 3.108673 2.532908 5.103456 5.370822 4.762218 5.612952 4.924648 4.218217 4.775117 0.000000 4.118895 4.470242 2.911269 2.967725 2.213627 4.108913 3.882374 4.385917 1.106144 3.076645 2.162968 2.568549 3.108684 4.927688 4.662126 3.747594 4.861294 5.112404 4.821696 4.712909 1.784638 0.000000 5.512424 5.803122 3.560319 4.224958 2.199633 5.498394 4.971966 4.727803 1.105510 3.750050 3.713975 2.526216 2.502316 6.117742 6.200137 4.511649 5.846649 5.680510 4.821651 4.947749 1.787684 1.781153 0.000000 0.990903 4.328457 3.458804 2.734117 4.424371 2.022212 4.070487 4.622311 4.217870 2.984310 2.493375 5.041811 5.247009 2.875341 2.391071 4.858663 4.573819 4.518886 5.266855 5.375812 3.988538 3.724461 5.270552 0.000000 4.500847 0.991078 4.086989 2.723485 4.422709 3.448398 2.023727 4.912928 4.713452 4.800944 2.445186 3.984833 5.474044 4.223401 3.048834 2.396745 2.874149 5.118430 5.938274 4.742761 5.459962 3.969820 5.365237 4.291068 0.000000 1.4760823 1.0736299 0.9239001 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3653 LenP2D= 12935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.80D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.935429127679 -426.001493324934 -0.066064197255 -426.197801382048 -0.196308057114 -426.202898095635 -0.005096713587 -426.205585178603 -0.002687082968 -426.205627379348 -0.000042200745 -426.205630390051 -0.000003010703 -426.205862540417 -0.000232150366 -426.205862897880 -0.000000357463 -426.205862886071 0.000000011809 -426.205862932893 -0.000000046821 -426.205862933844 -0.000000000951 -426.205862933975 -0.000000000131 -426.205862933982 -0.000000000007 -426.205862934 14 4.244179433071e+02 -2.004973460110e+03 6.492747000192e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29227695. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.22083184e-01 5.99674116e-01 -4.30160610e-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 25 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004617663 -0.026131839 -0.008241083 0.025390133 0.010443216 -0.000005287 -0.003916013 -0.006039603 -0.004195293 0.000388856 -0.002702724 0.006117119 -0.003571131 -0.002812257 0.002745331 0.004996040 0.005127053 0.004329302 -0.003819328 -0.002422460 0.004221667 0.002443037 -0.005039937 0.001721843 -0.004654912 0.002208212 -0.003105197 -0.000224012 0.007276430 0.003531162 0.003192863 -0.000401874 0.003786625 0.000588226 0.001616037 0.000720376 0.000321587 -0.000772186 -0.000218781 0.000453405 0.006244597 0.001934032 0.001433662 0.004076251 0.004705710 -0.005214431 -0.001308720 0.003994951 -0.005827775 -0.002554587 -0.000683769 0.004696646 -0.003089094 0.002718791 -0.005045393 -0.002947805 0.000589139 -0.000222379 0.006963001 0.003797424 -0.000623443 -0.005944490 -0.001302801 0.003877188 0.003035801 -0.004045056 -0.004844515 0.004026169 -0.001760434 -0.000601998 0.006002879 -0.011024876 -0.004598650 0.005147930 -0.010330893 0.026131839 0.005978447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -426.211066493519 -426.211117143426 -0.000050649907 -426.211114804299 0.000002339127 -426.211118136363 -0.000003332064 -426.211349260275 -0.000231123912 -426.211349634853 -0.000000374578 -426.211349629999 0.000000004854 -426.211349658702 -0.000000028704 -426.211349659773 -0.000000001070 -426.211349659941 -0.000000000168 -426.211349659945 -0.000000000005 -426.211349660 11 4.240212880623e+02 -1.990225775686e+03 6.421488631523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29226296. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.760949 -18.755144 -9.943687 -9.935190 -9.905339 -9.900037 -9.893442 -9.886102 -9.882607 -0.926285 -0.919252 -0.744067 -0.685297 -0.647334 -0.607026 -0.575591 -0.546193 -0.497295 -0.458632 -0.432629 -0.417328 -0.402714 -0.383523 -0.374826 -0.372995 -0.357451 -0.350463 -0.329915 -0.318973 -0.309805 -0.292271 -0.282288 -0.277819 -0.270267 -0.262681 -0.224491 -0.208364 0.030965 0.042552 0.071050 0.077379 0.107217 0.112878 0.118595 0.124858 0.133090 0.139921 0.147522 0.154797 0.158451 0.167473 0.170707 0.178822 0.180949 0.194252 0.200937 0.206978 0.212134 0.223380 0.249011 0.256699 0.273216 0.290650 0.299671 0.317251 0.318340 0.331083 0.346139 0.360548 0.379412 0.388273 0.394998 0.426977 0.434381 0.442237 0.449222 0.482748 0.484125 0.525080 0.535453 0.572930 0.626805 0.665430 0.672451 0.738439 0.780743 0.803006 0.845466 0.847751 0.881080 0.914474 0.939589 0.956765 0.975429 1.004099 1.019179 1.032068 1.042032 1.073249 1.087971 1.101244 1.106763 1.137616 1.163251 1.189569 1.202029 1.235024 1.299118 1.343625 1.369764 1.387307 1.657475 1.677401 22.443166 22.542406 22.580654 22.621531 22.663005 22.675478 22.691131 41.488155 41.495209 29.118943 29.119087 15.959515 15.959301 15.957340 15.959310 15.958456 15.957683 15.956888 2.525322 2.557182 1.387714 1.473962 1.401606 1.640136 1.387096 1.382030 1.301473 1.403126 1.462270 1.140168 1.064337 1.260070 1.153752 1.201498 1.187128 1.232079 1.289501 1.266355 1.137507 1.360880 1.587697 1.353587 1.690567 1.844801 2.137791 2.234486 1.407961 1.394503 1.410349 1.021268 1.152702 1.634120 1.109108 1.285414 1.249213 1.234782 1.050757 1.422209 1.385510 1.177406 1.280592 1.263765 0.972528 1.159304 1.262470 1.290588 1.366048 1.567435 1.299807 1.281359 1.518505 1.387668 1.525751 1.483508 1.607059 1.549078 2.000799 1.912534 1.875745 1.562957 1.923497 2.034123 1.871623 2.668136 2.129593 2.045914 2.252330 2.142257 1.945794 1.861708 1.860272 2.399578 2.425933 2.323823 2.632623 2.789249 3.216202 3.221957 3.077146 2.895873 3.045104 3.015146 2.863642 2.836332 2.627577 2.541650 2.693101 2.796746 2.670326 2.600931 2.832235 2.612820 2.661928 2.611981 2.784714 2.687974 2.737179 2.893421 2.834411 2.894791 4.844620 4.724252 57.415604 57.406815 57.395855 57.396129 57.393653 57.385471 57.379033 105.850817 105.849927 4.240212880624D+02 PT561.300S 2017-11-25T02:04:27.000+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 25 O O C C C C C C C H H H H H H H H H H H H H H H H -0.420892 -0.424529 0.028812 -0.127543 -0.402281 -0.389400 -0.404044 -0.769366 -0.711554 0.212303 0.183724 0.189003 0.206676 0.208793 0.226630 0.201543 0.227423 0.218820 0.222681 0.219933 0.223039 0.202226 0.221364 0.328224 0.328418 0.00000 -9.90004 -9.89344 -9.88610 -9.88261 -0.92628 -0.91925 -0.74407 -0.68530 -0.64733 -0.60703 -0.57559 -0.54619 -0.49729 -0.45863 -0.43263 -0.41733 -0.40271 -0.38352 -0.37483 -0.37299 -0.35745 -0.35046 -0.32991 -0.31897 -0.30980 -0.29227 -0.28229 -0.27782 -0.27027 -0.26268 -0.22449 -0.20836 0.03097 0.04255 0.07105 0.07738 0.10722 0.11288 0.11859 0.12486 0.13309 0.13992 0.14752 0.15480 0.15845 0.16747 0.17071 0.17882 0.18095 0.19425 0.20094 0.20698 0.21213 0.22338 0.24901 0.25670 0.27322 0.29065 0.29967 0.31725 0.31834 0.33108 0.34614 0.36055 0.37941 0.38827 0.39500 0.42698 0.43438 0.44224 0.44922 0.48275 0.48413 0.52508 0.53545 0.57293 0.62680 0.66543 0.67245 0.73844 0.78074 0.80301 0.84547 0.84775 0.88108 0.91447 0.93959 0.95677 0.97543 1.00410 1.01918 1.03207 1.04203 1.07325 1.08797 1.10124 1.10676 1.13762 1.16325 1.18957 1.20203 1.23502 1.29912 1.34362 1.36976 1.38731 1.65748 1.67740 22.44317 22.54241 22.58065 22.62153 22.66300 22.67548 22.69113 41.48816 41.49521 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 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 -18.76095 -18.75514 -9.94369 -9.93519 -9.90534 -9.90004 -9.89344 -9.88610 -9.88261 -0.92628 -0.91925 -0.74407 -0.68530 -0.64733 -0.60703 -0.57559 -0.54619 -0.49729 -0.45863 -0.43263 -0.41733 -0.40271 -0.38352 -0.37483 -0.37299 -0.35745 -0.35046 -0.32991 -0.31897 -0.30980 -0.29227 -0.28229 -0.27782 -0.27027 -0.26268 -0.22449 -0.20836 0.03097 0.04255 0.07105 0.07738 0.10722 0.11288 0.11859 0.12486 0.13309 0.13992 0.14752 0.15480 0.15845 0.16747 0.17071 0.17882 0.18095 0.19425 0.20094 0.20698 0.21213 0.22338 0.24901 0.25670 0.27322 0.29065 0.29967 0.31725 0.31834 0.33108 0.34614 0.36055 0.37941 0.38827 0.39500 0.42698 0.43438 0.44224 0.44922 0.48275 0.48413 0.52508 0.53545 0.57293 0.62680 0.66543 0.67245 0.73844 0.78074 0.80301 0.84547 0.84775 0.88108 0.91447 0.93959 0.95677 0.97543 1.00410 1.01918 1.03207 1.04203 1.07325 1.08797 1.10124 1.10676 1.13762 1.16325 1.18957 1.20203 1.23502 1.29912 1.34362 1.36976 1.38731 1.65748 1.67740 22.44317 22.54241 22.58065 22.62153 22.66300 22.67548 22.69113 41.48816 41.49521 -0.00001 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03095 -0.12312 0.01885 -0.01894 -0.00962 -0.02560 0.00619 0.00537 -0.00439 0.01297 -0.00750 0.01338 0.00626 0.02080 0.00060 -0.01671 0.00853 -0.00022 0.00710 0.00004 -0.00676 -0.00562 0.02633 0.00771 -0.01302 0.02926 0.00209 -0.00056 -0.03292 0.03877 0.00638 0.00431 -0.01000 0.02492 -0.01014 0.01118 -0.00029 0.00193 -0.00440 0.00568 -0.00302 0.00314 0.00051 0.00991 0.00126 -0.00160 0.01103 0.00054 -0.00453 0.00817 -0.00153 0.00580 -0.00870 -0.00193 -0.00346 0.00552 -0.00060 -0.00862 -0.01491 0.00887 -0.00684 -0.00333 0.00039 0.00492 0.01106 0.00316 -0.00208 0.00032 -0.00197 0.00672 -0.00090 -0.00982 -0.01279 0.00132 0.00318 0.00961 0.00254 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-0.00233 0.01934 -0.00640 -0.00962 -0.00330 -0.03321 0.01066 -0.01885 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S 1.13237 0.85948 0.94834 0.90567 1.33708 1.12136 0.97225 0.53606 0.41451 0.20711 1.13238 0.85946 0.94803 0.90859 1.12245 1.20655 1.10112 0.41349 0.42616 0.31739 1.17435 0.81414 0.72168 0.57254 0.84440 0.89597 0.86585 0.01000 0.10176 -0.01011 1.17436 0.81404 0.72759 0.55913 0.86934 0.86401 0.87998 0.03038 0.03970 0.16618 1.17432 0.81423 0.72366 0.63094 0.88284 0.90035 0.86467 0.13850 0.17129 0.09187 1.17442 0.81417 0.74061 0.63836 0.91761 0.83734 0.82238 0.15196 0.12875 0.15655 1.17442 0.81420 0.74008 0.63851 0.83424 0.85602 0.88767 0.15890 0.15048 0.13532 1.17425 0.81431 0.72275 0.71328 0.91938 0.91493 0.87032 0.25096 0.22604 0.14468 1.17426 0.81437 0.72488 0.68380 0.91175 0.91861 0.86998 0.22546 0.23638 0.14092 0.51253 0.27237 0.51530 0.29834 0.51487 0.29810 0.51383 0.28240 0.51740 0.27265 0.51282 0.25989 0.51638 0.28307 0.51691 0.25546 0.51210 0.27110 0.51116 0.26982 0.51223 0.27375 0.51028 0.27029 0.51310 0.28623 0.51079 0.27083 0.49130 0.18087 0.49124 0.18149 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C H H H H H H H H H H H H H H H H -0.434233 -0.435627 0.009427 -0.124704 -0.392668 -0.382150 -0.389841 -0.750909 -0.700405 0.215107 0.186351 0.187025 0.203771 0.209957 0.227294 0.200546 0.227626 0.216799 0.219026 0.214026 0.219430 0.200665 0.218383 0.327837 0.327268 0.00000 -7.63780249e-01 5.92102706e-01 -3.67920716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9413 1.5050 -0.9352 2.6284 -63.4327 -64.2299 -53.0011 -1.2052 -2.0137 -5.1670 -3.2114 -4.0087 7.2201 -1.2052 -2.0137 -5.1670 -6.5113 16.7614 -10.9413 -12.7016 -12.0011 -2.1956 12.5388 -0.4710 -0.2418 -9.8789 -1002.7775 -579.7214 -454.6514 -44.2389 -21.2910 -1.5937 -68.5617 -29.9514 -3.2995 -288.8956 -234.3583 -166.7793 -28.6875 -10.9733 -1.5180 0 -426.2113497 7.01E-9 5.301E-5 -2.387629,-2.9803564,5.3679854,-0.8960673,-1.4971022,-3.8415173 C01 [X(C7H16O2)] -0.7637802 0.5921027 -0.3679207 @ -0.000026681 0.000182550 -0.000032561 -0.000144867 0.000036745 -0.000011938 -0.000007170 -0.000067286 0.000067887 0.000031261 0.000111184 -0.000038399 0.000037563 0.000025384 -0.000070879 0.000012569 -0.000108953 -0.000058639 0.000059214 0.000046535 -0.000062048 -0.000037709 0.000070626 -0.000123672 -0.000014818 -0.000006821 0.000046004 0.000012819 0.000017683 0.000005902 0.000028863 -0.000035075 0.000024761 -0.000035707 -0.000009735 0.000028773 -0.000001418 -0.000019512 -0.000008132 0.000050356 -0.000012525 -0.000013087 -0.000010299 0.000025971 0.000025642 0.000002930 -0.000002911 0.000000072 0.000002118 0.000002442 0.000006721 0.000007208 -0.000017235 0.000006935 -0.000017006 -0.000041009 0.000023121 -0.000002391 0.000012970 0.000017544 -0.000011407 -0.000045289 -0.000040112 -0.000029663 0.000006041 -0.000018946 -0.000014200 -0.000018860 -0.000037536 0.000066214 -0.000078762 0.000136587 0.000042221 -0.000074158 0.000126000 116.0737 AuxInfo=1/0/N:9,8,5,6,7,3,4,1,2/E:(4,5)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s3;s5;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000214678 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,8,5,6,7,3,4,1,2/E:(4,5)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s3;s5;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31875.inp" -scrdir="/scratch/" chk=000214678-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 000214678 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 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000325 0.000098 0.026386 0.006975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.176322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 497.8442864565 122 280 122 37 37 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,5,6,7,3,4,1,2/E:(4,5)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s3;s5;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.326920 0.000000 3.073938 3.896798 0.000000 2.512830 2.512891 1.562909 0.000000 4.305033 4.498849 1.555907 2.597117 0.000000 1.475808 3.054854 2.576859 1.546165 3.931408 0.000000 3.850270 1.476679 2.596115 1.546702 3.297338 2.529868 0.000000 3.984770 4.453963 1.550118 2.589280 2.549775 3.258158 3.004294 0.000000 4.413790 5.064438 2.606279 3.236002 1.545268 4.427392 4.185101 3.935196 0.000000 2.554031 4.656234 1.110262 2.148492 2.163305 2.617950 3.496640 2.165053 2.723070 0.000000 2.690644 2.652342 2.175311 1.114432 2.669761 2.155037 2.154808 3.514243 2.762704 2.561946 0.000000 4.960076 4.088584 2.197872 2.803176 1.110208 4.307157 2.959846 2.899404 2.185603 3.085585 2.863286 0.000000 5.021529 5.478201 2.173379 3.528463 1.108669 4.733656 4.173520 2.630714 2.169406 2.572406 3.736852 1.769892 0.000000 2.045548 3.629102 2.776399 2.195144 4.297503 1.103577 2.899975 2.912215 5.054713 2.802108 3.081319 4.692434 4.911480 0.000000 2.140055 2.617654 3.531341 2.187021 4.759723 1.108789 2.659616 4.171523 5.171156 3.687504 2.553295 4.961705 5.651874 1.796290 0.000000 4.693821 2.134298 2.738974 2.198650 2.926971 3.496107 1.109836 3.071929 3.922784 3.794533 2.598964 2.258251 3.727714 3.833905 3.737583 0.000000 4.142400 2.042602 2.999479 2.200376 3.945046 2.704197 1.103035 2.862249 5.035789 3.857157 3.077508 3.658925 4.644476 2.654248 2.811793 1.792227 0.000000 3.720600 4.504747 2.217636 2.803626 3.528819 2.936293 3.186161 1.105406 4.792643 2.564661 3.862450 3.885616 3.692073 2.250649 3.795478 3.562867 2.744115 0.000000 4.614750 5.534208 2.192179 3.538136 2.814401 4.152421 4.075637 1.105392 4.145407 2.463477 4.346982 3.330410 2.448878 3.755422 5.144189 4.021335 3.952214 1.781109 0.000000 4.810399 4.241352 2.212442 2.947276 2.790226 3.841805 2.790425 1.106620 4.303915 3.101141 3.846229 2.706100 2.874167 3.543500 4.574661 2.570039 2.552780 1.788828 1.781993 0.000000 4.171828 5.756633 2.860352 3.639233 2.195640 4.528978 4.851238 4.172965 1.106088 2.526359 3.225499 3.108672 2.532908 5.103455 5.370822 4.762218 5.612952 4.924647 4.218218 4.775116 0.000000 4.118895 4.470242 2.911269 2.967725 2.213627 4.108913 3.882374 4.385917 1.106143 3.076646 2.162968 2.568549 3.108683 4.927688 4.662126 3.747594 4.861294 5.112403 4.821696 4.712908 1.784637 0.000000 5.512423 5.803121 3.560318 4.224958 2.199633 5.498393 4.971965 4.727804 1.105510 3.750050 3.713974 2.526215 2.502316 6.117741 6.200137 4.511649 5.846649 5.680509 4.821651 4.947749 1.787683 1.781152 0.000000 0.990903 4.328456 3.458804 2.734116 4.424370 2.022211 4.070487 4.622311 4.217870 2.984309 2.493375 5.041810 5.247008 2.875341 2.391070 4.858663 4.573818 4.518885 5.266855 5.375811 3.988538 3.724461 5.270551 0.000000 4.500847 0.991078 4.086989 2.723485 4.422710 3.448398 2.023727 4.912928 4.713452 4.800944 2.445186 3.984833 5.474044 4.223400 3.048834 2.396745 2.874148 5.118430 5.938274 4.742760 5.459962 3.969820 5.365236 4.291068 0.000000 C7H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,5,6,7,3,4,1,2/E:(4,5)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s3;s5;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4760824 1.0736298 0.9239002 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= 3741 NPrTT= 18382 LenC2= 3653 LenP2D= 12935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.80D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.955956884851 -426.016684182203 -0.060727297352 -426.201219916554 -0.184535734351 -426.207757684628 -0.006537768074 -426.211113255806 -0.003355571178 -426.211151176801 -0.000037920995 -426.211154724632 -0.000003547831 -426.211429339476 -0.000274614844 -426.211429662752 -0.000000323276 -426.211429655234 0.000000007518 -426.211429722606 -0.000000067372 -426.211429723833 -0.000000001227 -426.211429723955 -0.000000000122 -426.211429723963 -0.000000000009 -426.211429724 14 4.240209819207e+02 -1.990225472603e+03 6.421487745018e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29226504. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29230042. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.03D-15 1.28D-09 XBig12= 6.96D+01 1.57D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.03D-15 1.28D-09 XBig12= 5.62D+00 3.97D-01. 75 vectors produced by pass 2 Test12= 4.03D-15 1.28D-09 XBig12= 9.89D-03 1.09D-02. 75 vectors produced by pass 3 Test12= 4.03D-15 1.28D-09 XBig12= 1.53D-06 1.22D-04. 28 vectors produced by pass 4 Test12= 4.03D-15 1.28D-09 XBig12= 7.16D-11 7.41D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.28D-09 XBig12= 2.37D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 331 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.955 0.501 77.275 -0.651 -0.429 84.232 126.324 3.310 123.787 0.700 0.385 131.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT730.400S 2017-11-25T02:07:44.000+01:00 -18.76095 -18.75514 -9.94370 -9.93519 -9.90535 -9.90005 -9.89345 -9.88611 -9.88261 -0.92629 -0.91925 -0.74407 -0.68530 -0.64734 -0.60703 -0.57559 -0.54619 -0.49730 -0.45864 -0.43263 -0.41733 -0.40272 -0.38353 -0.37483 -0.37300 -0.35745 -0.35047 -0.32992 -0.31897 -0.30981 -0.29227 -0.28229 -0.27782 -0.27027 -0.26268 -0.22449 -0.20836 0.03096 0.04255 0.07104 0.07737 0.10721 0.11287 0.11858 0.12486 0.13309 0.13992 0.14752 0.15478 0.15845 0.16747 0.17070 0.17881 0.18095 0.19425 0.20093 0.20698 0.21213 0.22338 0.24900 0.25670 0.27321 0.29063 0.29967 0.31724 0.31834 0.33107 0.34614 0.36055 0.37941 0.38828 0.39499 0.42697 0.43438 0.44223 0.44922 0.48274 0.48410 0.52507 0.53545 0.57291 0.62680 0.66544 0.67244 0.73838 0.78075 0.80300 0.84546 0.84775 0.88107 0.91445 0.93958 0.95675 0.97542 1.00409 1.01917 1.03207 1.04203 1.07326 1.08797 1.10124 1.10677 1.13761 1.16325 1.18957 1.20202 1.23502 1.29913 1.34362 1.36978 1.38731 1.65748 1.67740 22.44316 22.54240 22.58065 22.62153 22.66300 22.67547 22.69112 41.48816 41.49521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C H H H H H H H H H H H H H H H H -0.434254 -0.435586 0.009569 -0.124847 -0.392710 -0.382127 -0.389959 -0.751077 -0.700577 0.215067 0.186399 0.187051 0.203795 0.209988 0.227294 0.200582 0.227702 0.216833 0.219056 0.214096 0.219475 0.200711 0.218423 0.327831 0.327266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.106424 -0.108320 0.224636 0.061552 -0.001863 0.055155 0.038326 -0.101092 -0.061969 0.00000 7.08092781e-01 -4.71663306e-01 -5.88081675e-01 8.59551787e+01 5.00614084e-01 7.72751332e+01 -6.51319471e-01 -4.29331950e-01 8.42321987e+01 -7.7582 -0.0007 -0.0005 -0.0005 12.6882 27.1958 49.8660 97.6669 107.4612 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.8212 97.6603 107.4435 108.2074 181.2850 207.3413 223.8506 234.5733 257.7821 280.6007 305.3981 316.4789 340.1308 416.9089 464.8660 510.8928 548.6101 743.9735 796.5427 854.0689 883.8451 941.1857 957.0716 969.8754 985.4549 1007.8676 1031.8885 1037.6513 1078.8283 1103.6311 1107.5442 1163.3230 1179.1022 1206.0225 1256.7299 1280.7274 1305.9818 1315.6540 1327.3306 1339.7480 1353.9344 1358.5155 1372.1646 1376.2263 1389.6560 1392.2489 1462.7712 1473.0785 1476.7818 1478.7834 1482.1571 1487.0464 1488.8417 2929.1929 2961.4838 2968.6656 2974.5500 2975.7732 2979.0766 2986.1746 3014.8744 3065.5981 3067.7333 3070.8011 3072.0327 3073.3160 3076.2873 3554.4586 3556.2390 3.1572 2.3280 2.6611 2.5713 3.3135 1.4570 2.4055 1.4164 1.2948 1.5835 2.0837 1.1341 2.2763 2.7486 2.5593 3.5020 2.5545 1.8230 1.3859 1.9802 1.6634 2.8162 1.6579 1.7357 3.2252 1.5823 2.0062 2.1740 1.6902 1.4343 1.7215 2.0649 2.0015 1.5674 1.1962 1.2755 1.2081 1.2061 1.2925 1.3241 1.4059 1.3232 1.2935 1.3017 1.2002 1.2073 1.0722 1.0767 1.0601 1.0628 1.0481 1.0627 1.0556 1.0809 1.0638 1.0651 1.0440 1.0396 1.0702 1.0633 1.0998 1.0994 1.0996 1.1000 1.0978 1.0998 1.0977 1.0661 1.0661 0.0046 0.0131 0.0181 0.0177 0.0642 0.0369 0.0710 0.0459 0.0507 0.0735 0.1145 0.0669 0.1552 0.2815 0.3259 0.5385 0.4530 0.5945 0.5181 0.8510 0.7656 1.4698 0.8947 0.9620 1.8453 0.9470 1.2586 1.3791 1.1590 1.0293 1.2442 1.6465 1.6395 1.3432 1.1131 1.2327 1.2140 1.2300 1.3417 1.4003 1.5184 1.4388 1.4349 1.4526 1.3655 1.3788 1.3517 1.3765 1.3622 1.3694 1.3565 1.3846 1.3786 5.4645 5.4969 5.5303 5.4423 5.4242 5.5958 5.5865 5.8899 6.0872 6.0969 6.1114 6.1039 6.1203 6.1204 7.9360 7.9441 0.6525 2.3326 3.5702 2.4385 0.5002 1.6829 20.7164 1.3343 4.0148 30.5281 15.8152 214.8418 36.5971 1.2698 7.8912 24.7683 2.5972 4.2852 5.7003 7.6501 19.2624 73.2312 37.6393 37.4211 26.6881 13.2230 22.6749 3.2616 4.3552 23.8073 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