Gaussian 09 GINC-KIMIK2035 CBGUSER 000249726 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.09329999999994 0 1 AuxInfo=1/0/N:8,13,12,14,7,9,10,11,6,2,4,3,5,1/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,13.1/rA:24OOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s4s6;s3s5s6;s9;s12;s1s13;s7;s7;s8;s8;s8;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28407.inp" -scrdir="/scratch/" chk=000249726.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 000249726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 12 12 13 13 14 9 14 10 23 11 24 10 11 7 8 10 11 9 15 16 17 18 19 12 13 20 14 21 22 1.4114 1.3992 1.3748 0.9983 1.3738 0.9991 1.2031 1.2049 1.546 1.5331 1.535 1.5351 1.4777 1.117 1.1172 1.0967 1.102 1.1009 1.3707 1.4428 1.0741 1.3694 1.0729 1.0664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 7 7 7 8 8 10 6 6 6 9 9 15 6 6 6 17 17 18 1 1 7 2 2 4 3 3 5 9 9 13 12 12 14 1 1 13 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 23 24 8 10 11 10 11 11 9 15 16 15 16 16 17 18 19 18 19 19 7 12 12 4 6 6 5 6 6 13 20 20 14 21 21 13 22 22 105.6136 112.0679 112.0062 110.3517 108.3914 113.1894 110.2554 105.8057 108.8206 114.3105 108.8975 108.8225 109.1321 109.3659 105.9818 111.9887 111.0253 111.7054 107.6561 107.6405 106.5625 113.7198 110.0707 136.1904 120.4449 109.6991 129.8427 119.9505 111.57 128.3409 106.9058 127.3027 125.7901 106.8729 125.0608 128.0656 110.5364 113.0817 136.3819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 23 23 24 24 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 15 15 16 16 1 1 7 7 9 9 20 20 12 12 21 21 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 9 9 14 14 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 7 12 13 22 4 6 5 6 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 3 5 3 5 3 5 1 12 1 12 1 12 13 20 13 20 14 21 14 21 1 22 1 22 -178.8858 -0.2152 0.1063 -179.8761 1.6546 -177.1481 -2.2106 -178.28 169.3341 -68.3378 46.759 48.506 170.8341 -74.0691 -72.3101 50.018 165.1149 55.6109 -64.7627 176.4409 175.319 54.9454 -63.8511 -67.1746 172.4518 53.6553 79.9765 -98.679 -40.9112 140.4333 -156.5378 24.8066 -8.5668 175.7761 112.396 -63.2612 -129.1394 55.2034 -110.8005 71.0034 126.9994 -51.1967 11.4785 -166.7177 0.2372 179.8267 178.479 -1.9315 -0.1664 179.5712 -179.7639 -0.0263 0.0344 -179.9891 -179.6928 0.2837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5156 LenP2D= 17945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.92D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00182 0.00329 0.00403 0.00804 0.01572 0.01829 0.01992 0.02023 0.02060 0.02320 0.02670 0.03890 0.04117 0.04656 0.04872 0.05166 0.05520 0.05604 0.05719 0.05846 0.07112 0.09777 0.12551 0.13230 0.15710 0.15967 0.16004 0.16012 0.16085 0.16114 0.16195 0.16367 0.17011 0.22267 0.22521 0.23539 0.25163 0.25858 0.26831 0.27146 0.28124 0.29362 0.29491 0.30003 0.31937 0.32097 0.32960 0.33656 0.33856 0.34087 0.36005 0.36880 0.37070 0.37771 0.39965 0.42123 0.44650 0.47908 0.48110 0.48214 0.50015 0.50374 0.53389 0.91975 1.03383 RFO step: Lambda=-1.97146915D-07. 1 2 3 0.00246975 0.00000358 0.00000000 0.00000243 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.68187 2.65766 2.64786 1.88065 2.65077 1.88242 2.35265 2.35492 2.97985 2.94682 2.90766 2.90589 2.82949 2.08285 2.08869 2.08788 2.08075 2.08337 2.61783 2.73861 2.05477 2.61347 2.05636 2.05261 1.86403 1.89759 1.89189 1.90086 1.88321 1.98786 1.95147 1.85344 1.88834 2.03328 1.87057 1.86114 1.90464 1.90190 1.88738 1.91620 1.91620 1.93389 1.90337 1.89752 1.89622 2.02444 1.90093 2.35765 2.13502 1.93397 2.21200 2.12504 1.96909 2.18533 1.87728 2.18532 2.22048 1.86518 2.21452 2.20348 1.91734 2.01978 2.34607 -3.13007 -0.00501 0.00477 -3.13597 0.04803 -3.02677 -0.02652 -3.08006 3.01776 -1.12736 0.89063 0.89616 3.03422 -1.23098 -1.20053 0.93754 2.95553 1.03538 -1.05696 3.13162 3.11488 1.02254 -1.07207 -1.11226 3.07858 0.98398 1.39495 -1.67621 -0.69496 2.51707 -2.72999 0.48204 -0.28099 2.95225 1.81088 -1.23907 -2.37478 0.85846 -1.54013 1.62362 2.62288 -0.49657 0.56544 -2.55400 0.00338 3.13053 3.12392 -0.03211 -0.00043 3.13881 -3.12721 0.01204 -0.00272 3.13779 3.14120 -0.00147 0.00003 -0.00006 -0.00010 -0.00003 -0.00011 -0.00003 -0.00015 -0.00004 0.00002 0.00004 -0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00010 0.00003 0.00003 0.00003 0.00004 -0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00007 0.00002 0.00005 0.00004 0.00000 -0.00005 0.00004 0.00004 -0.00009 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00005 0.00005 -0.00006 -0.00004 0.00006 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00012 -0.00022 -0.00002 0.00011 0.00001 0.00004 0.00007 -0.00004 -0.00001 -0.00009 0.00005 0.00000 -0.00006 -0.00001 -0.00003 0.00005 -0.00010 0.00004 0.00005 0.00005 -0.00007 0.00003 -0.00008 0.00018 -0.00009 -0.00002 -0.00004 0.00006 -0.00001 0.00006 -0.00005 0.00004 -0.00004 0.00001 0.00013 0.00009 -0.00002 -0.00006 0.00006 -0.00006 -0.00023 -0.00031 -0.00066 -0.00066 -0.00071 -0.00039 -0.00040 -0.00044 -0.00061 -0.00061 -0.00066 -0.00024 -0.00026 -0.00028 -0.00037 -0.00039 -0.00041 -0.00037 -0.00039 -0.00041 -0.00032 -0.00045 -0.00018 -0.00031 -0.00010 -0.00023 0.00157 0.00149 0.00163 0.00154 0.00142 0.00133 -0.00017 -0.00012 -0.00021 -0.00015 -0.00008 -0.00002 -0.00012 -0.00011 -0.00018 -0.00016 0.00011 0.00010 0.00009 0.00008 -0.00006 -0.00001 -0.00004 0.00001 0.00000 -0.00004 -0.00015 -0.00002 -0.00021 -0.00003 -0.00010 -0.00001 0.00002 0.00014 -0.00002 -0.00016 -0.00003 0.00005 -0.00004 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00006 0.00022 0.00005 0.00010 0.00000 0.00002 -0.00011 0.00002 -0.00004 -0.00021 0.00011 0.00006 -0.00007 0.00023 -0.00011 0.00014 0.00013 -0.00019 -0.00004 -0.00009 0.00004 0.00000 -0.00002 0.00001 0.00004 0.00011 -0.00016 0.00005 0.00037 -0.00041 -0.00003 -0.00017 0.00020 0.00004 0.00012 -0.00016 -0.00006 0.00000 0.00005 -0.00041 -0.00059 0.00072 0.00035 0.00032 0.00044 -0.00055 -0.00056 -0.00064 -0.00079 -0.00085 -0.00057 -0.00072 -0.00077 -0.00053 -0.00069 -0.00074 -0.00022 -0.00034 -0.00036 -0.00022 -0.00034 -0.00036 -0.00031 -0.00043 -0.00045 -0.00214 -0.00202 -0.00220 -0.00208 -0.00214 -0.00202 0.00228 0.00224 0.00243 0.00239 0.00229 0.00225 0.00311 0.00335 0.00318 0.00342 0.00322 0.00346 0.00024 -0.00013 0.00002 -0.00035 0.00020 -0.00006 0.00058 0.00032 -0.00058 -0.00010 -0.00031 0.00016 -0.00003 -0.00004 -0.00018 -0.00004 -0.00023 -0.00001 -0.00009 0.00000 0.00006 0.00019 -0.00008 -0.00020 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00018 0.00005 0.00010 0.00001 0.00014 -0.00033 0.00001 0.00007 -0.00019 0.00015 0.00013 -0.00011 0.00022 -0.00020 0.00019 0.00013 -0.00025 -0.00005 -0.00012 0.00010 -0.00009 0.00002 0.00007 0.00009 0.00004 -0.00013 -0.00003 0.00054 -0.00050 -0.00005 -0.00021 0.00025 0.00003 0.00018 -0.00021 -0.00002 -0.00004 0.00006 -0.00028 -0.00050 0.00071 0.00029 0.00037 0.00037 -0.00078 -0.00087 -0.00130 -0.00146 -0.00155 -0.00096 -0.00112 -0.00121 -0.00114 -0.00130 -0.00139 -0.00046 -0.00060 -0.00064 -0.00059 -0.00073 -0.00077 -0.00069 -0.00082 -0.00087 -0.00246 -0.00247 -0.00238 -0.00239 -0.00224 -0.00225 0.00385 0.00372 0.00406 0.00393 0.00371 0.00358 0.00294 0.00324 0.00297 0.00326 0.00314 0.00344 0.00012 -0.00023 -0.00016 -0.00051 0.00031 0.00003 0.00068 0.00040 -0.00063 -0.00011 -0.00036 0.00016 2.68183 2.65762 2.64768 1.88060 2.65054 1.88241 2.35255 2.35492 2.97991 2.94701 2.90758 2.90569 2.82951 2.08288 2.08869 2.08787 2.08073 2.08337 2.61784 2.73862 2.05474 2.61347 2.05633 2.05258 1.86405 1.89776 1.89194 1.90096 1.88321 1.98800 1.95113 1.85345 1.88841 2.03309 1.87072 1.86127 1.90453 1.90212 1.88718 1.91639 1.91633 1.93364 1.90332 1.89741 1.89631 2.02435 1.90095 2.35772 2.13510 1.93401 2.21187 2.12501 1.96963 2.18483 1.87723 2.18511 2.22073 1.86521 2.21470 2.20327 1.91732 2.01974 2.34613 -3.13035 -0.00551 0.00548 -3.13567 0.04840 -3.02640 -0.02730 -3.08094 3.01646 -1.12882 0.88907 0.89520 3.03310 -1.23219 -1.20167 0.93624 2.95414 1.03492 -1.05756 3.13098 3.11429 1.02181 -1.07284 -1.11294 3.07776 0.98311 1.39249 -1.67868 -0.69734 2.51467 -2.73223 0.47978 -0.27714 2.95597 1.81494 -1.23513 -2.37108 0.86204 -1.53719 1.62685 2.62584 -0.49330 0.56858 -2.55056 0.00350 3.13030 3.12377 -0.03262 -0.00012 3.13885 -3.12653 0.01244 -0.00336 3.13768 3.14084 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000031 0.009435 0.002470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.127221e-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 4 5 6 6 6 6 7 7 7 8 8 8 9 12 12 13 13 14 9 14 10 23 11 24 10 11 7 8 10 11 9 15 16 17 18 19 12 13 20 14 21 22 1.4192 1.4064 1.4012 0.9952 1.4027 0.9961 1.245 1.2462 1.5769 1.5594 1.5387 1.5377 1.4973 1.1022 1.1053 1.1049 1.1011 1.1025 1.3853 1.4492 1.0873 1.383 1.0882 1.0862 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 7 7 7 8 8 10 6 6 6 9 9 15 6 6 6 17 17 18 1 1 7 2 2 4 3 3 5 9 9 13 12 12 14 1 1 13 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 23 24 8 10 11 10 11 11 9 15 16 15 16 16 17 18 19 18 19 19 7 12 12 4 6 6 5 6 6 13 20 20 14 21 21 13 22 22 106.8013 108.7238 108.3974 108.9115 107.8998 113.896 111.8107 106.1944 108.1939 116.4986 107.176 106.6356 109.1277 108.9709 108.1387 109.7902 109.7902 110.8037 109.0549 108.7201 108.6452 115.9917 108.9154 135.0834 122.3275 110.8085 126.738 121.7559 112.8206 125.2103 107.5602 125.2098 127.2242 106.8669 126.8827 126.2503 109.8553 115.7248 134.4199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 14 14 9 9 23 23 24 24 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 15 15 16 16 1 1 7 7 9 9 20 20 12 12 21 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 9 9 14 14 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 7 12 13 22 4 6 5 6 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 3 5 3 5 3 5 1 12 1 12 1 12 13 20 13 20 14 21 14 21 1 22 1 -179.3396 -0.2869 0.2734 -179.6777 2.7518 -173.4211 -1.5196 -176.4747 172.9049 -64.5931 51.0292 51.346 173.8479 -70.5297 -68.785 53.7169 169.3393 59.323 -60.5594 179.4285 178.4696 58.5872 -61.4249 -63.7278 176.3898 56.3777 79.9246 -96.0396 -39.8184 144.2173 -156.4171 27.6187 -16.0996 169.1512 103.7559 -70.9933 -136.0649 49.1859 -88.2429 93.0263 150.2797 -28.4511 32.3972 -146.3336 0.1937 179.3664 178.9877 -1.8396 -0.0247 179.8407 -179.1759 0.6896 -0.1561 179.7822 179.9773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.09329999999994 AuxInfo=1/0/N:8,13,12,14,7,9,10,11,6,2,4,3,5,1/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,13.1/rA:24OOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s4s6;s3s5s6;s9;s12;s1s13;s7;s7;s8;s8;s8;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.657757 0.000000 4.440587 4.704697 0.000000 3.696890 2.239143 3.866539 0.000000 5.485800 4.173564 2.234347 3.162545 0.000000 3.484290 2.380963 2.407192 2.484018 2.470468 0.000000 2.419409 3.057389 2.660422 3.349457 3.735122 1.545986 0.000000 4.644670 2.706858 3.359311 3.607905 3.017515 1.533100 2.527658 0.000000 1.411406 3.602727 3.041918 3.265149 4.309439 2.540585 1.477682 3.860923 0.000000 3.368321 1.374768 3.537652 1.203140 3.025389 1.535028 2.498771 2.517179 2.880687 0.000000 4.438530 3.668116 1.373850 2.893759 1.204948 1.535073 2.572065 2.447217 3.203224 2.496623 0.000000 2.280075 4.660191 3.013908 3.678982 4.480576 3.412548 2.643048 4.859532 1.370704 3.685579 3.508446 0.000000 2.275316 5.280638 4.444561 4.296113 5.740363 4.576228 3.733089 6.025266 2.260726 4.492480 4.836757 1.442849 0.000000 1.399158 4.751025 5.080173 4.280257 6.210103 4.570401 3.601002 5.882744 2.238912 4.307691 5.241079 2.259189 1.369370 0.000000 3.200041 4.068163 2.377904 4.286466 3.919433 2.180918 1.117019 2.831908 2.124437 3.464109 2.739135 2.963886 4.186740 4.251277 0.000000 2.438799 2.876902 3.732102 3.848851 4.599312 2.180039 1.117156 2.655826 2.127531 2.847797 3.506814 3.465266 4.292498 3.805767 1.784078 0.000000 5.098106 3.734972 3.305951 4.546038 3.391161 2.193715 2.761791 1.096748 4.198787 3.486251 2.762039 5.143413 6.402873 6.340237 2.620502 2.907277 0.000000 4.600679 2.352090 4.309684 3.915257 4.023317 2.185624 2.823011 1.101955 4.132200 2.735216 3.429027 5.313429 6.315929 5.931124 3.289598 2.499008 1.774905 0.000000 5.519575 3.027284 3.782377 3.723281 2.746837 2.193318 3.499494 1.100859 4.712026 2.816186 2.645553 5.582368 6.758185 6.688511 3.811368 3.709715 1.773842 1.765732 0.000000 3.321575 5.231046 2.460181 4.006134 4.094649 3.607655 3.092761 5.022179 2.194775 4.082995 3.237525 1.074112 2.246822 3.294410 3.148259 4.086585 5.196451 5.666108 5.639040 0.000000 3.317065 6.235368 5.089506 5.021396 6.381907 5.507819 4.745409 6.991089 3.291725 5.382470 5.578028 2.238649 1.072926 2.199567 5.118772 5.355072 7.355725 7.338478 7.670866 2.687356 0.000000 2.065114 5.228627 6.126098 4.949572 7.161391 5.424907 4.459930 6.655543 3.210052 5.002992 6.214308 3.321673 2.264217 1.066381 5.153565 4.464533 7.157911 6.565828 7.463323 4.343262 2.805033 0.000000 4.012939 0.998266 5.494670 2.362294 4.822762 3.279564 3.905366 3.669805 4.189934 1.979329 4.437648 5.141173 5.545847 4.928931 4.966294 3.707550 4.717851 3.276431 3.854292 5.770768 6.433341 5.255315 0.000000 5.319155 5.552260 0.999111 4.481339 2.353048 3.299636 3.657426 4.140645 3.917624 4.321346 1.978472 3.629083 5.006833 5.814357 3.307644 4.729927 4.024715 5.158319 4.384841 2.836161 5.492574 6.874427 6.299463 0.000000 1.0450068 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0.88043 0.89368 0.90347 0.92441 0.94714 0.95940 0.98541 1.03836 1.04904 1.07306 1.12692 1.14558 1.15795 1.16508 1.17857 1.22300 1.23697 1.30499 1.39045 1.46641 1.59038 1.61667 1.73918 1.76322 1.80979 22.33483 22.43016 22.45862 22.51223 22.59025 22.61168 22.65123 22.68195 22.74041 41.44681 41.45877 41.52325 41.54818 41.57599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82294 -18.81841 -18.81186 -18.77486 -18.77202 -10.04659 -10.04336 -9.95956 -9.95183 -9.94352 -9.92246 -9.90169 -9.90133 -9.89706 -1.04940 -1.04190 -1.01536 -0.95974 -0.95499 -0.78316 -0.72902 -0.70192 -0.63154 -0.61737 -0.61467 -0.54728 -0.54033 -0.50184 -0.47937 -0.47471 -0.43639 -0.42848 -0.42241 -0.41409 -0.40327 -0.39260 -0.38609 -0.37255 -0.36272 -0.36222 -0.35441 -0.34187 -0.33874 -0.32922 -0.32323 -0.31880 -0.28846 -0.28344 -0.24641 -0.24437 -0.23781 -0.19867 -0.05486 -0.04786 -0.02778 0.02064 0.02798 0.03859 0.08463 0.09792 0.10190 0.12109 0.12726 0.12975 0.13450 0.14439 0.14744 0.15490 0.16442 0.17168 0.18737 0.19672 0.21120 0.21517 0.22365 0.23749 0.25140 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85923 0.96049 0.88960 1.06398 1.15692 1.19843 0.23891 0.33315 0.40411 1.13230 0.85943 0.94815 0.88469 1.25969 0.99217 1.21649 0.50049 0.20188 0.43159 1.13230 0.85944 0.94885 0.88240 1.22361 1.01562 1.22973 0.43792 0.23248 0.46330 1.13246 0.85918 0.97618 0.83233 1.01962 1.31126 1.07783 0.33650 0.43352 0.19336 1.13246 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-66.0133 -86.5361 -2.0261 -8.5170 -0.4575 -2.4594 11.4911 -9.0317 -2.0261 -8.5170 -0.4575 -38.0530 -11.0889 7.2484 3.3835 -25.3906 7.3722 -5.1845 -1.1317 24.0840 -12.4993 -1813.1442 -581.5375 -482.0414 -60.7143 -67.3148 -72.5942 -21.0249 -6.8407 -19.5963 -436.9606 -409.5176 -226.3883 -20.6846 4.3846 -38.0618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:8,13,12,14,7,9,10,11,6,2,4,3,5,1/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,13.1/rA:24OOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s4s6;s3s5s6;s9;s12;s1s13;s7;s7;s8;s8;s8;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.516813 0.000000 4.474901 4.807107 0.000000 3.302593 2.319259 3.925534 0.000000 5.242399 4.137811 2.315291 3.036809 0.000000 3.387715 2.421284 2.450602 2.491804 2.475341 0.000000 2.473554 3.104095 2.751294 3.350212 3.792034 1.576868 0.000000 4.643495 2.782280 3.341963 3.691908 3.086810 1.559390 2.551890 0.000000 1.419183 3.723749 3.176404 3.314231 4.368582 2.614442 1.497301 3.931861 0.000000 3.127284 1.401187 3.618729 1.244966 2.952488 1.538669 2.519021 2.565568 2.979112 0.000000 4.281905 3.699994 1.402730 2.860684 1.246168 1.537730 2.610668 2.476663 3.260855 2.491915 0.000000 2.282050 4.985807 3.261251 4.072714 4.798119 3.635667 2.664316 5.018998 1.385294 4.047915 3.766773 0.000000 2.282931 5.522977 4.602525 4.487780 5.847974 4.706923 3.776028 6.150964 2.287063 4.712876 4.940494 1.449210 0.000000 1.406375 4.759101 5.154658 4.062507 6.045341 4.558752 3.661617 5.933290 2.268440 4.236549 5.157108 2.275067 1.382989 0.000000 3.342359 4.079040 2.452051 4.271467 4.008763 2.174361 1.102195 2.783789 2.130324 3.458409 2.776721 2.883131 4.195506 4.363584 0.000000 2.571266 2.849570 3.804312 3.797485 4.613222 2.169353 1.105286 2.662038 2.130627 2.798326 3.515078 3.435553 4.323551 3.908586 1.787460 0.000000 5.154951 3.828280 3.179457 4.585627 3.444403 2.195240 2.774785 1.104857 4.222879 3.516585 2.735514 5.164274 6.437929 6.396766 2.552056 2.967300 0.000000 4.608188 2.460716 4.279909 4.032987 4.084313 2.192433 2.783693 1.101083 4.158403 2.800121 3.447104 5.407004 6.412252 5.986410 3.162272 2.432985 1.796505 0.000000 5.444062 3.053610 3.776627 3.803970 2.824486 2.206430 3.524717 1.102471 4.789931 2.838681 2.687185 5.813211 6.911825 6.691670 3.784938 3.696436 1.793885 1.789977 0.000000 3.330043 5.672682 2.822321 4.657065 4.703159 3.925694 3.077306 5.215405 2.199616 4.614969 3.698915 1.087340 2.277941 3.329295 2.935609 3.992491 5.170854 5.761982 5.971061 0.000000 3.333467 6.557759 5.298984 5.342133 6.594257 5.698968 4.808265 7.164568 3.339581 5.697618 5.761820 2.275368 1.088178 2.208296 5.129079 5.391911 7.410354 7.475001 7.896266 2.760105 0.000000 2.117500 5.152277 6.183722 4.563403 6.884804 5.383623 4.562990 6.708402 3.270687 4.827759 6.071339 3.354059 2.279315 1.086193 5.340225 4.644264 7.260313 6.648801 7.428352 4.392577 2.788539 0.000000 3.741815 0.995195 5.559655 2.389395 4.735277 3.284960 3.901398 3.753793 4.241933 1.961886 4.427520 5.431252 5.736638 4.824648 4.937878 3.640875 4.814312 3.418117 3.907938 6.211321 6.720360 5.024613 0.000000 5.326527 5.604446 0.996135 4.483143 2.375879 3.305920 3.743973 4.090417 4.052853 4.350767 1.960084 3.917495 5.185567 5.871118 3.410443 4.798373 3.878365 5.102692 4.332728 3.309966 5.742108 6.893760 6.311923 0.000000 1.0128292 0.5716594 0.4696526 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= 157 157 157 158 158 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5460 NPrTT= 28290 LenC2= 5134 LenP2D= 17809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.22D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -723.836002459595 -723.748659487875 0.087342971720 -724.052585309230 -0.303925821355 -724.048645494499 0.003939814732 -724.138611370449 -0.089965875951 -724.176174447109 -0.037563076660 -724.176566856072 -0.000392408963 -724.176722679984 -0.000155823912 -724.176732076335 -0.000009396351 -724.176772891911 -0.000040815576 -724.176772568024 0.000000323887 -724.176773170007 -0.000000601983 -724.176773228356 -0.000000058349 -724.176773251338 -0.000000022982 -724.176773252131 -0.000000000794 -724.176773252191 -0.000000000060 -724.176773252230 -0.000000000039 -724.176773252219 0.000000000011 -724.176773252 18 7.216977799435e+02 -3.577732115742e+03 1.191514107186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37651810e-01 1.94374471e-01 -7.77957021e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000599929 0.002683767 0.002935540 0.006262005 -0.023382284 -0.017751544 -0.020919460 0.021360561 -0.010633709 -0.021497743 0.011555033 0.065950000 0.051738774 -0.000764549 0.045259457 0.005319647 0.002064113 0.004829728 0.002866328 0.006226496 -0.021118289 0.013815818 -0.007479744 -0.008039935 0.003687584 -0.004234848 -0.009903132 0.017492848 -0.000552883 -0.044924995 -0.035287458 -0.008258873 -0.030182855 -0.008243786 -0.001004710 0.004020613 0.002847045 0.004897599 0.001270376 -0.000568245 -0.006987807 -0.003292802 0.002964030 -0.006099042 0.005021482 -0.000248030 0.003502642 0.007878056 -0.001915768 0.005814701 -0.002358969 -0.002744444 0.000460337 0.000451995 0.000792898 0.001126416 0.002488211 0.003911556 0.006808282 0.000869069 -0.009299282 0.001472477 0.006238536 -0.012336265 -0.009791681 0.002044217 -0.001241745 0.006152505 -0.000145132 0.003203621 -0.005568508 -0.000905919 0.065950000 0.015829527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.190421356073 -724.190470768608 -0.000049412535 -724.190470906661 -0.000000138052 -724.190471049731 -0.000000143071 -724.190471186635 -0.000000136903 -724.190471199621 -0.000000012987 -724.190471199942 -0.000000000321 -724.190471199988 -0.000000000046 -724.190471199983 0.000000000004 -724.190471200 9 7.209688918821e+02 -3.554199290949e+03 1.180240630927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824318 -18.823446 -18.817026 -18.776364 -18.772401 -10.049118 -10.044828 -9.964982 -9.957507 -9.949657 -9.928590 -9.908393 -9.906615 -9.904001 -1.030512 -1.022898 -1.010537 -0.949181 -0.943076 -0.776747 -0.726068 -0.699470 -0.630301 -0.616073 -0.610725 -0.539773 -0.538136 -0.501100 -0.475359 -0.465004 -0.433312 -0.427627 -0.421107 -0.411692 -0.396290 -0.389477 -0.380313 -0.372408 -0.363368 -0.360787 -0.356469 -0.347578 -0.340206 -0.330681 -0.327576 -0.313887 -0.285988 -0.280312 -0.245764 -0.243365 -0.236220 -0.200228 -0.064642 -0.059792 -0.031752 0.020321 0.023531 0.040337 0.078492 0.094868 0.103756 0.111741 0.119592 0.125956 0.128196 0.129831 0.138959 0.141841 0.158614 0.165351 0.178427 0.191815 0.206540 0.209844 0.212420 0.235259 0.241139 0.257694 0.265729 0.273392 0.282067 0.296705 0.307968 0.318267 0.324348 0.342355 0.350567 0.353058 0.359210 0.368658 0.379670 0.387610 0.397742 0.426638 0.435175 0.444643 0.456770 0.459377 0.473638 0.487633 0.495734 0.521728 0.537113 0.560628 0.579737 0.594309 0.608738 0.624039 0.632963 0.653699 0.679694 0.691101 0.732839 0.735996 0.758878 0.784785 0.791659 0.814273 0.828097 0.850239 0.860482 0.867565 0.895474 0.898055 0.927289 0.934258 0.965491 0.986399 1.029008 1.038306 1.043418 1.098024 1.132615 1.142505 1.162599 1.180494 1.214249 1.230223 1.275345 1.381471 1.440477 1.600030 1.632606 1.735003 1.751647 1.769568 22.325983 22.417621 22.450522 22.492575 22.584733 22.606624 22.642060 22.666551 22.724955 41.446204 41.461928 41.512305 41.547033 41.560427 29.115863 29.115990 29.115871 29.116582 29.116451 15.956607 15.956490 15.957398 15.955980 15.956608 15.955984 15.956014 15.955803 15.954827 2.487582 2.529854 2.490779 2.840952 2.875737 1.493658 1.802604 1.654977 1.551751 1.650429 1.817655 1.654964 1.867464 1.576250 1.226177 1.499945 1.635610 1.970322 2.131342 1.904547 1.637437 1.538990 1.565022 1.786840 1.635737 1.360798 1.470823 1.371811 2.019782 1.663667 1.933597 2.084315 2.389297 2.410601 1.628573 2.420863 2.398500 1.318726 2.319271 2.295192 1.875778 1.601550 1.483342 1.554553 2.005602 1.271634 1.532463 1.863277 1.513408 1.485725 1.763687 1.981037 1.279416 1.480579 1.572899 1.288192 1.636469 1.564325 1.660622 1.466496 1.555136 1.383095 1.329858 1.782383 1.306623 2.074095 1.509587 1.633924 1.885281 2.163465 1.753058 2.061622 1.581552 1.610031 1.709869 2.053439 1.631853 1.713348 1.765040 1.930783 2.053441 2.322926 2.177385 2.068338 2.487858 3.058274 2.238243 1.936908 2.387518 2.314679 2.268408 2.367319 2.529762 2.637753 2.485816 2.845709 2.446325 2.625525 2.523879 2.499593 2.640658 3.005436 2.921717 2.816371 2.717561 2.882749 2.926654 2.837619 2.890695 2.785155 2.810056 2.919266 2.890941 3.009869 2.737867 2.975353 2.729303 2.797616 2.658960 2.746218 2.755863 2.883500 3.024577 2.755485 2.945547 2.859405 3.058798 4.864354 4.921897 5.240133 5.250385 5.385929 57.406210 57.399777 57.400495 57.400981 57.406949 57.402603 57.389724 57.385492 57.387132 105.853529 105.852405 105.844308 105.838759 105.840416 7.209688918821D+02 PT2193.800S Sat Feb 3 03:36:58 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O C C C C C C C C C H H H H H H H H H H -0.237226 -0.426894 -0.425654 -0.172238 -0.183047 0.141571 -0.529631 -0.747770 0.332581 0.148741 0.143268 -0.373884 -0.278986 -0.195041 0.255748 0.246600 0.224954 0.264660 0.251595 0.270408 0.258016 0.262327 0.385732 0.384171 0.00000 -10.04912 -10.04483 -9.96498 -9.95751 -9.94966 -9.92859 -9.90839 -9.90661 -9.90400 -1.03051 -1.02290 -1.01054 -0.94918 -0.94308 -0.77675 -0.72607 -0.69947 -0.63030 -0.61607 -0.61072 -0.53977 -0.53814 -0.50110 -0.47536 -0.46500 -0.43331 -0.42763 -0.42111 -0.41169 -0.39629 -0.38948 -0.38031 -0.37241 -0.36337 -0.36079 -0.35647 -0.34758 -0.34021 -0.33068 -0.32758 -0.31389 -0.28599 -0.28031 -0.24576 -0.24336 -0.23622 -0.20023 -0.06464 -0.05979 -0.03175 0.02032 0.02353 0.04034 0.07849 0.09487 0.10376 0.11174 0.11959 0.12596 0.12820 0.12983 0.13896 0.14184 0.15861 0.16535 0.17843 0.19181 0.20654 0.20984 0.21242 0.23526 0.24114 0.25769 0.26573 0.27339 0.28207 0.29670 0.30797 0.31827 0.32435 0.34235 0.35057 0.35306 0.35921 0.36866 0.37967 0.38761 0.39774 0.42664 0.43518 0.44464 0.45677 0.45938 0.47364 0.48763 0.49573 0.52173 0.53711 0.56063 0.57974 0.59431 0.60874 0.62404 0.63296 0.65370 0.67969 0.69110 0.73284 0.73600 0.75888 0.78479 0.79166 0.81427 0.82810 0.85024 0.86048 0.86757 0.89547 0.89806 0.92729 0.93426 0.96549 0.98640 1.02901 1.03831 1.04342 1.09802 1.13262 1.14251 1.16260 1.18049 1.21425 1.23022 1.27534 1.38147 1.44048 1.60003 1.63261 1.73500 1.75165 1.76957 22.32598 22.41762 22.45052 22.49258 22.58473 22.60662 22.64206 22.66655 22.72496 41.44620 41.46193 41.51230 41.54703 41.56043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82432 -18.82345 -18.81703 -18.77636 -18.77240 -10.04912 -10.04483 -9.96498 -9.95751 -9.94966 -9.92859 -9.90839 -9.90661 -9.90400 -1.03051 -1.02290 -1.01054 -0.94918 -0.94308 -0.77675 -0.72607 -0.69947 -0.63030 -0.61607 -0.61072 -0.53977 -0.53814 -0.50110 -0.47536 -0.46500 -0.43331 -0.42763 -0.42111 -0.41169 -0.39629 -0.38948 -0.38031 -0.37241 -0.36337 -0.36079 -0.35647 -0.34758 -0.34021 -0.33068 -0.32758 -0.31389 -0.28599 -0.28031 -0.24576 -0.24336 -0.23622 -0.20023 -0.06464 -0.05979 -0.03175 0.02032 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13240 0.85926 0.95742 0.89740 1.08106 1.15247 1.18313 0.26387 0.31757 0.40401 1.13236 0.85937 0.95272 0.89497 1.25591 0.98937 1.20094 0.49767 0.20963 0.42986 1.13237 0.85937 0.95344 0.89335 1.22305 1.00939 1.21216 0.45554 0.23491 0.44903 1.13255 0.85910 0.97945 0.85649 1.01269 1.30791 1.05072 0.34600 0.44207 0.21470 1.13255 0.85911 0.97931 0.85315 1.04461 1.28301 1.04465 0.30523 0.43801 0.27034 1.17436 0.81388 0.73204 0.54342 0.88498 0.83678 0.86592 -0.01424 0.05445 -0.01212 1.17423 0.81412 0.72222 0.69880 0.83601 0.96808 0.88336 0.04184 0.22776 0.15293 1.17424 0.81427 0.72455 0.72452 0.86978 0.94387 0.89654 0.15603 0.21226 0.19282 1.17444 0.81399 0.76840 0.34837 0.90017 0.74120 0.88061 -0.05133 -0.06413 0.12829 1.17466 0.81383 0.80727 0.24233 0.72952 0.84478 0.84865 0.17384 0.11611 0.08255 1.17468 0.81382 0.80851 0.24886 0.76583 0.83824 0.81333 0.12665 0.12087 0.12912 1.17434 0.81418 0.74940 0.53702 0.86415 0.94849 0.82222 0.07493 0.21533 0.20028 1.17437 0.81424 0.75410 0.47965 0.90186 0.89178 0.83347 0.17227 -0.00364 0.24613 1.17446 0.81416 0.77257 0.45565 0.75040 0.97181 0.81997 0.09386 0.12185 0.19633 0.50710 0.23679 0.50693 0.25407 0.50950 0.27037 0.50713 0.23727 0.50809 0.24107 0.51128 0.22403 0.51090 0.23893 0.51089 0.23396 0.47109 0.14304 0.47110 0.14404 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O C C C C C C C C C H H H H H H H H H H -0.248582 -0.422793 -0.422587 -0.201697 -0.209969 0.120535 -0.519358 -0.708867 0.359994 0.166458 0.160095 -0.400331 -0.264219 -0.171070 0.256109 0.238996 0.220125 0.255598 0.250833 0.264687 0.250172 0.255148 0.385864 0.384857 0.00000 -3.08809104e-01 3.02456495e-01 -9.64571531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7849 0.7688 -2.4517 2.6866 -79.0396 -65.6598 -87.4251 -0.7812 -9.0366 -0.4375 -1.6647 11.7150 -10.0503 -0.7812 -9.0366 -0.4375 -42.0984 -6.9794 -0.4213 2.3088 -14.8415 7.9621 -6.9116 0.6256 22.9791 -6.4204 -1862.3150 -606.4182 -483.8552 -45.9709 -82.0912 -40.8137 -2.1213 1.7175 -7.4049 -432.4279 -431.4599 -230.1042 -27.8981 10.0165 -21.9440 0 -724.1904712 7.979E-9 5.33E-5 -1.2376869,8.7098275,-7.4721406,-0.5808206,-6.718468,-0.3252556 C01 [X(C9H10O5)] -0.3088091 0.3024565 -0.9645715 @ -0.000043851 -0.000058453 -0.000007140 -0.000046302 0.000063697 0.000082887 0.000085172 -0.000066437 0.000059921 0.000030128 0.000039273 -0.000147961 -0.000002000 -0.000048417 -0.000053989 0.000003396 0.000020236 0.000195092 -0.000048467 -0.000095452 -0.000023061 -0.000026103 0.000002433 -0.000024133 0.000037352 0.000083144 0.000003379 0.000001001 -0.000136318 0.000059216 -0.000093366 0.000131085 -0.000052812 -0.000064205 0.000010875 0.000062539 -0.000012248 0.000053837 -0.000041470 0.000093233 -0.000006389 0.000016174 0.000008666 0.000007759 -0.000018352 0.000009466 0.000036410 -0.000026720 0.000022665 -0.000010811 -0.000007350 0.000024757 -0.000004603 -0.000009982 0.000010607 -0.000003735 0.000016845 0.000029768 0.000003567 -0.000015945 -0.000007914 -0.000013310 -0.000004657 0.000001246 -0.000000935 -0.000008562 0.000007162 0.000011174 -0.000035219 -0.000020165 -0.000018631 -0.000018699 188.09329999999994 AuxInfo=1/0/N:8,13,12,14,7,9,10,11,6,2,4,3,5,1/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,13.1/rA:24OOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s4s6;s3s5s6;s9;s12;s1s13;s7;s7;s8;s8;s8;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000249726 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:8,13,12,14,7,9,10,11,6,2,4,3,5,1/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,13.1/rA:24OOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s4s6;s3s5s6;s9;s12;s1s13;s7;s7;s8;s8;s8;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29204.inp" -scrdir="/scratch/" chk=000249726-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 000249726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000067 0.063089 0.017638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.356194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.7993415745 160 376 160 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:8,13,12,14,7,9,10,11,6,2,4,3,5,1/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,13.1/rA:24OOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s4s6;s3s5s6;s9;s12;s1s13;s7;s7;s8;s8;s8;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.516813 0.000000 4.474900 4.807107 0.000000 3.302592 2.319258 3.925534 0.000000 5.242398 4.137811 2.315290 3.036808 0.000000 3.387715 2.421285 2.450602 2.491804 2.475340 0.000000 2.473554 3.104094 2.751294 3.350211 3.792034 1.576868 0.000000 4.643495 2.782281 3.341962 3.691907 3.086809 1.559390 2.551889 0.000000 1.419183 3.723750 3.176404 3.314232 4.368582 2.614442 1.497302 3.931861 0.000000 3.127284 1.401187 3.618729 1.244965 2.952488 1.538669 2.519021 2.565569 2.979113 0.000000 4.281904 3.699994 1.402729 2.860684 1.246168 1.537730 2.610668 2.476663 3.260855 2.491915 0.000000 2.282050 4.985808 3.261251 4.072715 4.798120 3.635668 2.664317 5.018998 1.385294 4.047916 3.766773 0.000000 2.282931 5.522977 4.602526 4.487781 5.847974 4.706923 3.776029 6.150964 2.287063 4.712876 4.940494 1.449211 0.000000 1.406375 4.759101 5.154657 4.062507 6.045341 4.558751 3.661617 5.933289 2.268439 4.236549 5.157107 2.275067 1.382989 0.000000 3.342359 4.079039 2.452051 4.271467 4.008763 2.174361 1.102195 2.783789 2.130323 3.458409 2.776720 2.883130 4.195505 4.363583 0.000000 2.571266 2.849571 3.804312 3.797485 4.613223 2.169353 1.105286 2.662039 2.130628 2.798327 3.515079 3.435553 4.323551 3.908586 1.787460 0.000000 5.154951 3.828281 3.179457 4.585626 3.444403 2.195240 2.774785 1.104857 4.222879 3.516585 2.735514 5.164274 6.437929 6.396766 2.552056 2.967300 0.000000 4.608188 2.460717 4.279909 4.032987 4.084314 2.192434 2.783693 1.101084 4.158403 2.800122 3.447105 5.407005 6.412252 5.986410 3.162273 2.432986 1.796505 0.000000 5.444062 3.053610 3.776627 3.803969 2.824486 2.206430 3.524717 1.102471 4.789931 2.838681 2.687186 5.813211 6.911825 6.691670 3.784938 3.696436 1.793885 1.789977 0.000000 3.330043 5.672683 2.822321 4.657066 4.703159 3.925694 3.077307 5.215405 2.199616 4.614970 3.698914 1.087340 2.277941 3.329296 2.935608 3.992491 5.170854 5.761982 5.971061 0.000000 3.333467 6.557759 5.298984 5.342133 6.594256 5.698968 4.808265 7.164568 3.339581 5.697617 5.761819 2.275368 1.088177 2.208295 5.129079 5.391911 7.410354 7.475001 7.896266 2.760105 0.000000 2.117500 5.152277 6.183722 4.563403 6.884804 5.383623 4.562990 6.708402 3.270687 4.827759 6.071339 3.354059 2.279315 1.086193 5.340224 4.644263 7.260312 6.648801 7.428352 4.392578 2.788539 0.000000 3.741815 0.995195 5.559655 2.389395 4.735277 3.284960 3.901398 3.753793 4.241933 1.961886 4.427520 5.431253 5.736639 4.824648 4.937878 3.640875 4.814312 3.418117 3.907938 6.211322 6.720361 5.024613 0.000000 5.326527 5.604446 0.996135 4.483143 2.375878 3.305920 3.743973 4.090417 4.052853 4.350767 1.960084 3.917496 5.185567 5.871118 3.410444 4.798374 3.878365 5.102693 4.332728 3.309966 5.742109 6.893760 6.311924 0.000000 C9H10O5 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 0 188.09329999999994 AuxInfo=1/0/N:8,13,12,14,7,9,10,11,6,2,4,3,5,1/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,13.1/rA:24OOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s4s6;s3s5s6;s9;s12;s1s13;s7;s7;s8;s8;s8;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0128293 0.5716595 0.4696526 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= 5460 NPrTT= 28290 LenC2= 5134 LenP2D= 17809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.22D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -723.848073943615 -723.687032669026 0.161041274589 -724.034406180173 -0.347373511148 -724.022316224987 0.012089955186 -724.150803691304 -0.128487466317 -724.189393307443 -0.038589616139 -724.190191443373 -0.000798135930 -724.190423383931 -0.000231940557 -724.190436174838 -0.000012790907 -724.190437877598 -0.000001702760 -724.190460389268 -0.000022511670 -724.190460501926 -0.000000112658 -724.190460611124 -0.000000109198 -724.190460736236 -0.000000125112 -724.190460767985 -0.000000031750 -724.190460768588 -0.000000000603 -724.190460768656 -0.000000000067 -724.190460768672 -0.000000000016 -724.190460768699 -0.000000000027 -724.190460769 19 7.209690220424e+02 -3.554199559802e+03 1.180240735416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 1.57D+02 6.88D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 9.75D+01 2.58D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 3.28D-01 8.00D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 2.35D-04 1.45D-03. 52 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 3.57D-08 2.36D-05. 8 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 5.33D-12 2.74D-07. 3 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 7.90D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.024 2.324 110.961 11.902 2.032 86.914 188.878 11.853 211.033 22.206 9.227 171.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1094.600S Sat Feb 3 03:41:43 2018 -18.82432 -18.82344 -18.81702 -18.77636 -18.77240 -10.04910 -10.04482 -9.96497 -9.95751 -9.94967 -9.92859 -9.90838 -9.90663 -9.90400 -1.03051 -1.02289 -1.01054 -0.94918 -0.94307 -0.77674 -0.72607 -0.69947 -0.63030 -0.61607 -0.61072 -0.53978 -0.53813 -0.50110 -0.47536 -0.46500 -0.43331 -0.42762 -0.42110 -0.41169 -0.39629 -0.38948 -0.38031 -0.37241 -0.36337 -0.36079 -0.35647 -0.34758 -0.34020 -0.33068 -0.32757 -0.31389 -0.28599 -0.28031 -0.24577 -0.24336 -0.23622 -0.20024 -0.06463 -0.05979 -0.03175 0.02032 0.02352 0.04034 0.07849 0.09487 0.10376 0.11176 0.11959 0.12596 0.12820 0.12983 0.13896 0.14185 0.15861 0.16537 0.17843 0.19181 0.20655 0.20986 0.21243 0.23528 0.24115 0.25769 0.26577 0.27340 0.28208 0.29673 0.30797 0.31828 0.32435 0.34236 0.35054 0.35307 0.35922 0.36865 0.37979 0.38761 0.39775 0.42663 0.43516 0.44465 0.45679 0.45939 0.47367 0.48765 0.49574 0.52175 0.53711 0.56064 0.57981 0.59432 0.60876 0.62404 0.63300 0.65370 0.67970 0.69113 0.73282 0.73598 0.75888 0.78480 0.79166 0.81429 0.82811 0.85024 0.86051 0.86762 0.89549 0.89806 0.92731 0.93427 0.96548 0.98639 1.02900 1.03830 1.04342 1.09803 1.13261 1.14251 1.16259 1.18049 1.21425 1.23022 1.27536 1.38147 1.44048 1.60005 1.63264 1.73500 1.75164 1.76957 22.32599 22.41762 22.45052 22.49258 22.58473 22.60663 22.64207 22.66655 22.72495 41.44621 41.46193 41.51230 41.54703 41.56043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O C C C C C C C C C H H H H H H H H H H -0.248563 -0.422814 -0.422644 -0.201732 -0.210020 0.120972 -0.519520 -0.708964 0.360054 0.166442 0.160129 -0.400558 -0.264162 -0.171139 0.256147 0.239017 0.220106 0.255605 0.250820 0.264789 0.250165 0.255164 0.385857 0.384850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O C C C C C C C C C -0.248563 -0.036958 -0.037794 -0.201732 -0.210020 0.120972 -0.024356 0.017567 0.360054 0.166442 0.160129 -0.135770 -0.013998 0.084026 0.00000 -2.61960728e-01 -2.57072203e-01 9.91325660e-01 1.18024469e+02 2.32383244e+00 1.10960672e+02 1.19015276e+01 2.03212908e+00 8.69135088e+01 -7.2312 -4.8933 -0.0009 -0.0008 -0.0007 11.6984 30.7055 42.4309 61.9602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6062 42.3647 61.9294 70.7711 85.5078 167.3984 193.7352 205.9731 236.3119 273.2845 280.1270 316.3088 347.5224 375.8828 445.1686 522.8669 566.2296 592.0029 597.2715 611.7514 634.6132 677.2063 706.8146 723.0911 726.0186 750.3238 807.1715 826.0134 871.0196 877.0785 879.1283 926.1688 944.4261 1007.8644 1013.4666 1046.4836 1059.2138 1075.1332 1115.0319 1133.8249 1143.7066 1203.4712 1219.6942 1259.4985 1282.8200 1318.3497 1329.7909 1367.9872 1390.6513 1440.9084 1469.8454 1480.3546 1489.3526 1595.0022 1647.1197 1679.9249 2999.3729 3021.5178 3092.4673 3098.8457 3122.2580 3221.2371 3240.9495 3268.0760 3507.3597 3522.8628 8.5416 5.2764 6.9425 7.0756 5.6531 7.1506 4.4064 4.7396 1.1485 2.9479 3.3078 7.0425 2.1729 5.2807 5.0867 3.6965 3.5161 2.5174 1.7746 1.3409 3.2172 3.7673 4.3867 1.3154 4.8699 4.4932 2.6447 1.3213 6.0942 2.9934 1.5250 2.0924 2.0660 1.6888 2.0770 2.7233 3.3090 5.0462 1.6051 1.5357 2.4947 2.4958 1.6436 1.3936 1.8764 2.3833 1.6300 2.3004 1.2116 1.0937 1.0573 1.0761 4.8815 6.9177 9.6391 9.4067 1.0355 1.0610 1.1011 1.0999 1.1010 1.0913 1.0993 1.1085 1.0638 1.0640 0.0047 0.0056 0.0157 0.0209 0.0244 0.1181 0.0974 0.1185 0.0378 0.1297 0.1529 0.4151 0.1546 0.4396 0.5939 0.5954 0.6642 0.5198 0.3730 0.2957 0.7634 1.0179 1.2912 0.4052 1.5124 1.4904 1.0152 0.5312 2.7241 1.3567 0.6944 1.0575 1.0857 1.0107 1.2569 1.7571 2.1873 3.4367 1.1758 1.1632 1.9227 2.1298 1.4406 1.3025 1.8193 2.4406 1.6982 2.5364 1.3805 1.3379 1.3458 1.3894 6.3797 10.3690 15.4077 15.6411 5.4887 5.7069 6.2043 6.2229 6.3239 6.6718 6.8032 6.9751 7.7104 7.7803 2.3047 1.4825 0.2293 0.2337 1.4628 0.7930 0.3190 2.7404 0.0671 0.9135 0.8111 1.0206 4.5515 2.2810 2.6417 1.7591 87.3881 61.4481 45.0662 151.0647 29.8563 7.3804 23.9471 86.2157 8.8838 9.7299 3.0303 34.1091 2.4303 1.5735 2.5262 24.8073 20.0665 161.2091 281.1465 2.0987 26.7195 6.4137 51.9697 19.6554 5.3761 11.4111 7.8352 1.0163 0.8819 40.6617 4.2201 1.4365 13.4018 6.7153 18.6841 18.0486 15.9466 6.4414 108.9430 293.4914 18.2758 13.6558 1.7847 16.3626 9.3524 4.3575 0.4058 0.5824 29.6989 33.2281 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 0.04 0.11 -0.29 -0.05 -0.05 -0.14 0.01 -0.28 0.08 -0.16 -0.09 0.36 -0.01 0.24 0.02 -0.03 0.00 0.02 -0.08 -0.01 -0.01 0.10 -0.01 0.00 -0.01 0.01 -0.05 -0.08 -0.05 0.12 -0.01 0.02 -0.05 0.05 -0.02 -0.05 0.13 0.06 0.00 0.12 0.13 0.02 -0.13 -0.07 0.04 -0.13 0.05 0.02 0.17 0.06 -0.07 0.14 -0.08 -0.01 0.10 -0.01 -0.08 0.04 -0.10 -0.09 0.18 0.05 0.01 0.16 0.21 -0.34 -0.10 -0.08 -0.10 0.03 -0.28 -0.10 0.02 0.25 0.08 -0.01 -0.12 0.11 -0.03 0.11 -0.16 -0.10 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.02 0.04 0.01 0.00 0.01 -0.02 -0.03 -0.04 -0.02 0.03 -0.02 0.04 0.10 0.05 -0.29 0.07 0.08 -0.18 -0.06 0.06 0.14 -0.01 -0.03 -0.01 -0.02 -0.03 0.01 -0.01 0.06 0.04 -0.04 0.05 -0.01 -0.01 0.04 0.02 0.19 0.05 -0.53 0.12 0.11 -0.33 -0.13 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