Gaussian 09 GINC-KIMIK2066 CBGUSER 000037087 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s2;s2;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2167.inp" -scrdir="/scratch/" chk=000037087.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037087 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 4 6 3 18 19 4 5 12 13 14 15 16 17 7 8 9 20 10 21 11 22 11 23 24 1.4224 1.3702 1.462 1.0195 1.0194 1.529 1.529 1.0964 1.0991 1.0976 1.0957 1.0958 1.095 1.3903 1.3902 1.3949 1.0855 1.3948 1.0863 1.395 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 18 2 2 2 4 4 5 1 1 1 3 3 13 3 3 3 15 15 16 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 18 19 19 4 5 12 5 12 12 3 13 14 13 14 14 15 16 17 16 17 17 7 8 8 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 116.772 109.8253 109.6541 105.985 109.2374 110.0774 108.8177 111.8168 108.9039 107.9263 109.691 111.1437 108.8882 107.6751 110.3921 109.0453 110.927 111.472 111.0617 107.9453 107.3381 107.9258 119.6805 119.6505 120.669 119.6527 122.6932 117.6321 119.6709 120.5537 119.7754 120.0137 120.0306 119.9545 120.0014 120.0004 119.9981 119.9922 120.0008 120.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 18 18 18 19 19 19 2 2 2 5 5 5 12 12 12 2 2 2 4 4 4 12 12 12 1 1 8 8 1 1 7 7 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 13 14 7 8 4 5 12 4 5 12 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 151.9625 33.0052 -87.1342 30.0014 -149.9268 -62.4076 60.7289 178.813 -178.4863 -55.3497 62.7343 -178.0687 -56.9954 61.9411 59.8353 -179.0914 -60.1549 -59.343 61.7303 -179.3332 57.5264 -62.7975 176.8117 179.1395 58.8156 -61.5752 -61.1062 178.57 58.1792 -179.9345 1.8093 -0.0071 -178.2632 179.9468 -0.0487 0.0193 -179.9762 -0.0074 -179.6092 178.3362 -1.2656 -0.0172 179.9763 179.9784 -0.0281 0.0094 -179.8933 179.6115 -0.2912 0.0029 179.9056 -179.9906 -0.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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= 4278 NPrTT= 21591 LenC2= 4010 LenP2D= 13961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.57D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00383 0.00392 0.00826 0.01974 0.02156 0.02158 0.02158 0.02159 0.02176 0.02189 0.02193 0.02258 0.02325 0.03167 0.03964 0.04681 0.05503 0.05515 0.05571 0.05666 0.06187 0.11106 0.13803 0.15423 0.15913 0.15993 0.16000 0.16000 0.16003 0.16019 0.16047 0.16179 0.16278 0.16947 0.18357 0.21628 0.21996 0.22793 0.23570 0.23881 0.28633 0.30028 0.32032 0.33807 0.33920 0.34096 0.34179 0.34275 0.34414 0.35205 0.35242 0.35261 0.35284 0.35425 0.36926 0.40724 0.42434 0.43424 0.44452 0.44832 0.46375 0.46601 0.47464 0.48714 0.52987 RFO step: Lambda=-4.15654742D-07. 1 2 3 0.00197360 0.00000443 0.00000000 0.00000437 0.00000074 0.00000074 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 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 2.78416 2.65206 2.80072 1.93939 1.93468 2.90981 2.92504 2.09117 2.09122 2.10104 2.08908 2.09394 2.08616 2.67954 2.67977 2.67411 2.06718 2.66148 2.06847 2.66800 2.07129 2.67862 2.07086 2.06934 2.05759 1.98137 1.99241 1.94745 1.86526 1.99910 1.87167 1.95318 1.86960 1.89919 1.88184 1.92924 1.91462 1.90682 1.92794 1.90342 1.93037 1.92683 1.93552 1.88676 1.89890 1.88406 2.17035 2.01444 2.09839 2.08138 2.11444 2.08736 2.09080 2.07109 2.12130 2.11035 2.07890 2.09393 2.10397 2.08405 2.09517 2.08148 2.10103 2.10067 -3.13449 1.06546 -1.03414 -0.00984 3.13207 -1.34223 0.83155 2.94090 2.68230 -1.42710 0.68225 -3.07366 -0.97624 1.11756 1.00795 3.10537 -1.08401 -1.07221 1.02521 3.11901 1.06008 -1.02737 -3.11476 -3.09665 1.09909 -0.98830 -1.03402 -3.12147 1.07433 3.14097 -0.00368 -0.00095 3.13759 -3.14098 0.00056 0.00091 -3.14073 0.00021 3.14050 -3.13838 0.00191 -0.00012 3.14149 3.14152 -0.00005 0.00056 3.14108 -3.13971 0.00080 -0.00061 -3.14112 3.14096 0.00045 -0.00007 0.00004 0.00009 0.00002 0.00001 0.00003 -0.00011 0.00004 0.00000 0.00008 -0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00009 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00006 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00005 -0.00002 0.00003 -0.00008 0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00007 0.00002 0.00006 0.00003 0.00000 -0.00005 0.00005 -0.00005 -0.00009 0.00014 -0.00005 -0.00002 0.00007 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00003 -0.00002 -0.00006 0.00000 -0.00003 -0.00007 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 -0.00019 -0.00010 0.00001 -0.00001 0.00015 0.00005 0.00003 0.00001 0.00027 0.00001 0.00000 -0.00001 0.00014 -0.00007 -0.00015 0.00000 0.00002 -0.00001 0.00009 0.00001 -0.00011 0.00004 -0.00001 0.00020 -0.00025 -0.00039 -0.00014 -0.00013 0.00013 -0.00007 -0.00001 -0.00006 0.00012 -0.00039 0.00022 0.00038 0.00011 0.00000 -0.00033 0.00010 -0.00019 -0.00013 0.00008 0.00012 0.00003 0.00020 -0.00024 0.00003 -0.00004 -0.00023 0.00028 -0.00007 0.00015 -0.00007 0.00005 -0.00006 0.00001 0.00010 -0.00017 0.00007 -0.00007 0.00006 0.00001 0.00098 0.00094 0.00097 0.00154 0.00100 -0.00284 -0.00286 -0.00268 -0.00205 -0.00207 -0.00189 0.00024 0.00034 0.00001 0.00017 0.00028 -0.00005 0.00007 0.00018 -0.00015 -0.00037 -0.00040 -0.00024 -0.00045 -0.00049 -0.00032 -0.00046 -0.00049 -0.00033 -0.00025 0.00008 0.00033 0.00065 0.00031 0.00039 -0.00021 -0.00013 -0.00015 0.00002 -0.00047 -0.00030 -0.00008 0.00019 -0.00017 0.00010 -0.00015 -0.00006 -0.00031 -0.00022 0.00026 0.00017 -0.00002 -0.00010 -0.00012 0.00010 0.00041 0.00006 0.00005 0.00006 -0.00037 0.00009 0.00002 0.00007 -0.00010 0.00002 -0.00006 0.00000 0.00011 -0.00013 0.00002 0.00002 -0.00005 0.00000 0.00004 -0.00004 0.00003 -0.00004 0.00012 0.00032 0.00012 0.00007 0.00022 -0.00011 0.00047 -0.00051 -0.00036 0.00030 0.00017 0.00043 0.00023 -0.00013 -0.00044 -0.00026 -0.00008 -0.00001 -0.00031 0.00009 0.00029 0.00004 -0.00019 0.00007 0.00012 -0.00013 -0.00046 0.00058 -0.00009 -0.00018 0.00027 0.00010 -0.00003 -0.00007 -0.00001 -0.00006 0.00007 0.00001 -0.00010 0.00009 -0.00113 -0.00132 -0.00142 0.00098 0.00123 -0.00399 -0.00456 -0.00390 -0.00450 -0.00507 -0.00441 -0.00189 -0.00135 -0.00202 -0.00156 -0.00102 -0.00170 -0.00141 -0.00087 -0.00155 0.00088 0.00082 0.00098 0.00068 0.00063 0.00078 0.00012 0.00007 0.00022 -0.00011 -0.00019 -0.00037 -0.00045 0.00007 0.00010 0.00031 0.00033 0.00015 -0.00001 0.00023 0.00008 -0.00002 -0.00019 -0.00004 -0.00022 0.00014 -0.00002 0.00029 0.00014 -0.00020 -0.00005 -0.00003 0.00013 -0.00093 -0.00009 0.00032 0.00007 0.00004 0.00021 -0.00032 0.00011 0.00003 0.00034 -0.00009 0.00002 -0.00007 0.00014 0.00004 -0.00028 0.00002 0.00004 -0.00005 0.00009 0.00005 -0.00016 0.00007 -0.00004 0.00032 0.00007 -0.00026 -0.00007 0.00008 0.00002 0.00041 -0.00052 -0.00042 0.00042 -0.00022 0.00066 0.00061 -0.00002 -0.00043 -0.00059 0.00002 -0.00020 -0.00044 0.00016 0.00040 0.00007 0.00001 -0.00016 0.00015 -0.00017 -0.00069 0.00086 -0.00017 -0.00003 0.00020 0.00016 -0.00010 -0.00006 0.00009 -0.00023 0.00014 -0.00006 -0.00004 0.00010 -0.00015 -0.00037 -0.00045 0.00253 0.00223 -0.00683 -0.00742 -0.00658 -0.00654 -0.00714 -0.00630 -0.00165 -0.00100 -0.00201 -0.00139 -0.00074 -0.00175 -0.00134 -0.00069 -0.00170 0.00051 0.00042 0.00074 0.00023 0.00014 0.00046 -0.00033 -0.00043 -0.00010 -0.00036 -0.00011 -0.00005 0.00020 0.00038 0.00049 0.00009 0.00021 0.00000 0.00001 -0.00024 -0.00022 -0.00010 0.00000 -0.00022 -0.00012 -0.00001 -0.00008 -0.00002 -0.00009 0.00006 0.00013 -0.00004 0.00003 2.78323 2.65197 2.80103 1.93946 1.93472 2.91002 2.92473 2.09128 2.09124 2.10138 2.08899 2.09397 2.08609 2.67968 2.67981 2.67383 2.06719 2.66152 2.06842 2.66809 2.07133 2.67846 2.07094 2.06930 2.05792 1.98144 1.99215 1.94737 1.86534 1.99912 1.87208 1.95266 1.86919 1.89961 1.88162 1.92990 1.91524 1.90680 1.92751 1.90283 1.93040 1.92663 1.93508 1.88692 1.89930 1.88413 2.17036 2.01428 2.09854 2.08121 2.11375 2.08822 2.09063 2.07106 2.12150 2.11051 2.07880 2.09388 2.10406 2.08382 2.09531 2.08142 2.10099 2.10077 -3.13464 1.06509 -1.03459 -0.00731 3.13430 -1.34905 0.82413 2.93432 2.67576 -1.43424 0.67595 -3.07532 -0.97725 1.11555 1.00656 3.10463 -1.08576 -1.07355 1.02452 3.11731 1.06059 -1.02695 -3.11402 -3.09642 1.09923 -0.98784 -1.03435 -3.12189 1.07423 3.14061 -0.00379 -0.00100 3.13779 -3.14060 0.00105 0.00101 -3.14052 0.00022 3.14051 -3.13861 0.00168 -0.00022 3.14149 3.14131 -0.00017 0.00056 3.14100 -3.13973 0.00071 -0.00055 -3.14100 3.14092 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000035 0.009569 0.001973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163586e-06 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 4 6 3 18 19 4 5 12 13 14 15 16 17 7 8 9 20 10 21 11 22 11 23 24 1.4733 1.4034 1.4821 1.0263 1.0238 1.5398 1.5479 1.1066 1.1066 1.1118 1.1055 1.1081 1.1039 1.418 1.4181 1.4151 1.0939 1.4084 1.0946 1.4118 1.0961 1.4175 1.0959 1.095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 18 2 2 2 4 4 5 1 1 1 3 3 13 3 3 3 15 15 16 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 18 19 19 4 5 12 5 12 12 3 13 14 13 14 14 15 16 17 16 17 17 7 8 8 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 117.8914 113.524 114.1564 111.5806 106.8715 114.5401 107.2389 111.909 107.1205 108.8153 107.8216 110.5375 109.6998 109.2527 110.4626 109.0581 110.6022 110.3995 110.8972 108.1032 108.7989 107.9487 124.3522 115.4189 120.2289 119.2545 121.1484 119.5969 119.7938 118.6647 121.5415 120.9142 119.1121 119.9736 120.5483 119.4074 120.0443 119.2602 120.3802 120.3596 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 18 18 18 19 19 19 2 2 2 5 5 5 12 12 12 2 2 2 4 4 4 12 12 12 1 1 8 8 1 1 7 7 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 13 14 7 8 4 5 12 4 5 12 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 -179.5932 61.0465 -59.2517 -0.5637 179.4542 -76.9039 47.6446 168.5013 153.6847 -81.7669 39.0899 -176.108 -55.9347 64.0316 57.7514 177.9247 -62.109 -61.4333 58.74 178.7063 60.738 -58.8638 -178.4626 -177.4249 62.9732 -56.6255 -59.2449 -178.8468 61.5545 179.9641 -0.2107 -0.0547 179.7706 -179.9649 0.0322 0.0523 -179.9507 0.0122 179.9372 -179.8158 0.1092 -0.007 179.9941 179.996 -0.0028 0.0323 179.9704 -179.892 0.046 -0.035 -179.973 179.9638 -DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 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1.539804 0.000000 2.911374 2.549121 1.547866 2.558425 0.000000 1.403411 4.883958 3.753616 2.464693 4.223041 0.000000 2.495185 5.216105 4.410996 2.895757 5.089805 1.417954 0.000000 2.385156 6.090796 4.810333 3.737462 5.019258 1.418076 2.458902 0.000000 3.761074 6.620306 5.818321 4.309921 6.425489 2.444210 1.415078 2.823442 0.000000 3.687668 7.320708 6.120849 4.908567 6.366362 2.445254 2.831760 1.408396 2.441071 0.000000 4.233894 7.557984 6.555154 5.149066 6.980930 2.833475 2.459385 2.454004 1.411844 1.417465 0.000000 2.652024 2.095995 1.106598 2.144475 2.173778 3.982587 4.784797 4.877906 6.150202 6.218657 6.770594 0.000000 2.130547 2.625740 2.172404 1.106624 3.509137 2.776422 2.868217 4.097061 4.222282 5.128688 5.189937 2.457268 0.000000 2.123950 2.714024 2.191839 1.111824 2.833396 2.753124 2.841325 4.071734 4.191255 5.098053 5.156829 3.080239 1.806729 0.000000 3.902019 2.835383 2.195960 3.517458 1.105494 5.255789 6.159536 5.978360 7.504567 7.353436 8.033762 2.514115 4.346438 3.850105 0.000000 3.335425 2.819392 2.195307 2.839795 1.108068 4.460794 5.136675 5.326803 6.427470 6.575811 7.061252 3.098352 3.847665 2.663516 1.791980 0.000000 2.548730 3.492906 2.198545 2.795482 1.103949 3.781045 4.869717 4.305287 6.106598 5.666515 6.452077 2.532778 3.800794 3.166363 1.796488 1.788978 0.000000 4.145124 1.026282 2.112816 2.810231 2.739855 5.218058 5.419897 6.465041 6.791635 7.642202 7.793143 2.979669 3.145277 2.678480 3.056803 2.593137 3.763209 0.000000 4.487358 1.023787 2.118150 3.320290 2.991655 5.727302 6.142008 6.863194 7.547880 8.137281 8.445991 2.329257 3.434898 3.721164 2.901921 3.408234 3.955393 1.695377 0.000000 2.784597 4.630794 4.114394 2.587661 4.971641 2.193593 1.093902 3.456806 2.174425 3.925569 3.444164 4.608229 2.366545 2.349431 6.016911 4.932264 4.992831 4.752850 5.583251 0.000000 2.563981 6.201394 4.798284 4.034498 4.795833 2.167533 3.440415 1.094589 3.917804 2.189655 3.454818 4.732633 4.524307 4.504080 5.636463 5.234404 3.919648 6.638680 6.870777 4.349948 0.000000 4.657717 7.117571 6.499782 4.961148 7.195504 3.434113 2.170956 3.919505 1.096077 3.437081 2.177371 6.892444 4.741001 4.711787 8.278745 7.111723 6.987466 7.212803 8.062792 2.488623 5.013814 0.000000 4.552460 8.249610 6.977600 5.868983 7.101738 3.435661 3.927601 2.167981 3.436452 1.095854 2.183007 7.001741 6.129951 6.099405 8.034147 7.349476 6.293180 8.596086 9.026773 5.021422 2.519169 4.346544 0.000000 5.328644 8.618698 7.644151 6.221979 8.060891 3.928525 3.451161 3.445986 2.180874 2.185721 1.095050 7.856742 6.218241 6.184073 9.116581 8.108288 7.516383 8.830806 9.514578 4.346030 4.362998 2.513256 2.519594 0.000000 3.1033509 0.4814789 0.4314214 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= 134 135 135 135 135 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 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= 4278 NPrTT= 21591 LenC2= 4005 LenP2D= 13874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.836335114229 -479.909621678887 -0.073286564659 -480.051774302282 -0.142152623395 -480.055185100323 -0.003410798041 -480.061532738407 -0.006347638084 -480.062065094480 -0.000532356073 -480.062070452753 -0.000005358273 -480.062072480854 -0.000002028101 -480.062035375336 0.000037105518 -480.062035503005 -0.000000127668 -480.062035494502 0.000000008503 -480.062035566477 -0.000000071975 -480.062035568779 -0.000000002302 -480.062035568858 -0.000000000079 -480.062035568868 -0.000000000009 -480.062035568864 0.000000000004 -480.062035569 16 4.783413362035e+02 -2.296477787859e+03 7.488864993774e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.69174446e-01 1.12245591e-01 2.66506050e-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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008841449 -0.033948127 -0.002756612 -0.001537977 0.013324630 -0.007058169 -0.001744662 -0.011279920 0.009805930 -0.017032998 0.014035704 -0.007802819 0.005181946 -0.011992277 0.002953276 -0.001923682 0.006607392 0.002552616 0.007853869 0.020477518 0.005223065 0.001821550 -0.018919066 -0.003412741 0.004057753 0.006495969 0.001371712 0.003888523 -0.006555991 -0.001228036 0.015911589 0.005099277 -0.001766346 0.003370302 -0.000509249 -0.006345163 0.002498226 0.004661044 -0.002770079 -0.004211342 0.007378647 0.006876145 -0.006336095 -0.001796756 -0.002868940 -0.000720119 0.004389370 0.006337921 0.004087477 -0.005470280 0.002880282 0.000902120 0.009530732 0.008324557 -0.007377664 -0.001667163 -0.009153017 -0.006377835 0.001857311 0.001104749 -0.004911890 -0.004257195 -0.000597522 0.001721924 0.006039980 0.001389581 0.003390416 -0.004933340 -0.002122486 0.006330018 0.001431790 -0.000937903 0.033948127 0.008034125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -480.076079929385 -480.076137337532 -0.000057408147 -480.076136150447 0.000001187085 -480.076137802168 -0.000001651722 -480.076201627562 -0.000063825393 -480.076201724368 -0.000000096806 -480.076201719942 0.000000004426 -480.076201781716 -0.000000061774 -480.076201785769 -0.000000004052 -480.076201785811 -0.000000000042 -480.076201785831 -0.000000000020 -480.076201786 11 4.775941693362e+02 -2.276083531152e+03 7.392761460468e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O 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 -18.783879 -13.977607 -9.958727 -9.944528 -9.934703 -9.903786 -9.902701 -9.900810 -9.897443 -9.896013 -9.880018 -0.960270 -0.808781 -0.766925 -0.691680 -0.671846 -0.654776 -0.617239 -0.551315 -0.535658 -0.516447 -0.480315 -0.453372 -0.430173 -0.411545 -0.408948 -0.395143 -0.379631 -0.372078 -0.365573 -0.350497 -0.328337 -0.319485 -0.312843 -0.305972 -0.298517 -0.271852 -0.268324 -0.221797 -0.187833 -0.183142 -0.033171 -0.020444 0.046375 0.074692 0.102701 0.108312 0.114451 0.117301 0.121148 0.134133 0.138261 0.146550 0.158036 0.162846 0.173388 0.175146 0.185162 0.187558 0.200032 0.217767 0.224046 0.225710 0.249880 0.262340 0.275497 0.279495 0.287463 0.300102 0.310876 0.328621 0.337480 0.344608 0.353803 0.365862 0.372045 0.380931 0.391092 0.393004 0.407757 0.411584 0.422185 0.428722 0.439357 0.446689 0.469553 0.481520 0.488103 0.501594 0.513585 0.542806 0.601425 0.608106 0.624056 0.641157 0.652042 0.662195 0.718698 0.730727 0.830636 0.857656 0.870413 0.899995 0.913717 0.937234 0.946696 0.957972 0.983837 0.996542 1.005131 1.037983 1.052663 1.083306 1.111515 1.118599 1.135255 1.179514 1.204221 1.240730 1.292643 1.311552 1.321458 1.400784 1.496923 1.809351 22.284356 22.499578 22.534938 22.558714 22.607105 22.636304 22.649707 22.676857 22.774838 31.463891 41.573961 29.116085 22.049898 15.957223 15.958146 15.960179 15.956108 15.956363 15.955051 15.954790 15.956294 15.956806 2.523989 1.743411 1.545450 1.650307 1.605990 1.675843 1.519421 1.458440 1.600852 1.420720 1.284282 1.195882 1.322110 1.311145 1.301699 1.326922 1.378474 1.216286 1.201552 1.266349 1.091311 1.506817 1.383394 1.312816 1.241870 1.948603 1.482394 1.131486 1.670088 1.702237 1.369754 1.581404 1.719339 1.424688 1.215184 1.734670 1.327196 1.253168 1.208294 1.296891 1.208581 1.179623 1.248361 1.292663 1.658176 1.378357 1.607791 1.138026 1.470525 1.305642 1.138348 1.388303 1.319698 1.325446 1.282113 1.412488 1.451336 1.735359 1.270361 1.565634 1.304573 1.316370 1.643719 1.767289 1.868050 1.374139 1.928812 1.494039 1.929651 1.659413 1.863103 2.217259 1.988365 2.420356 1.718393 2.025359 2.074635 1.666642 2.166971 2.252197 2.015826 2.138042 3.383091 1.910787 1.991356 1.905338 2.961351 2.278133 2.730057 2.846861 2.899863 2.890475 2.915810 2.968716 3.263754 2.913552 2.738392 2.871766 2.883057 2.869700 2.992744 2.626009 2.664443 2.734537 2.578032 2.528756 2.869967 2.619515 2.754049 2.919327 2.974614 3.121721 2.939355 5.401353 57.409028 57.411377 57.405916 57.406122 57.399265 57.392340 57.377031 57.395556 57.381195 80.073547 105.841858 4.775941693362D+02 PT781.900S Thu May 4 15:44:22 2017 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 N C C C C C C C C C H H H H H H H H H H H H H -0.261367 -0.518834 -0.172499 -0.323631 -0.700836 0.378721 -0.362356 -0.390894 -0.235841 -0.199231 -0.257450 0.236209 0.249488 0.187520 0.210344 0.200584 0.245397 0.246551 0.267498 0.254005 0.252408 0.229668 0.232825 0.231719 0.00000 -9.90379 -9.90270 -9.90081 -9.89744 -9.89601 -9.88002 -0.96027 -0.80878 -0.76693 -0.69168 -0.67185 -0.65478 -0.61724 -0.55131 -0.53566 -0.51645 -0.48031 -0.45337 -0.43017 -0.41154 -0.40895 -0.39514 -0.37963 -0.37208 -0.36557 -0.35050 -0.32834 -0.31948 -0.31284 -0.30597 -0.29852 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-0.34057 0.24917 -0.35859 0.33887 0.01801 -0.49856 0.59148 -0.04446 1.09655 0.70958 0.51505 -0.34418 -0.39469 0.04326 0.16841 -0.04913 0.38864 2.30300 2.13527 -0.86751 1.67897 1.21515 1.55281 0.15709 -0.82250 -2.22447 -0.31639 -0.06963 -0.03154 0.14194 -0.00879 0.01103 -0.00745 0.00148 -0.01024 -0.05032 -0.00401 -0.02793 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85937 0.94185 0.91088 0.97694 1.15318 1.30343 0.18741 0.35513 0.46370 1.15930 0.83121 0.83151 0.76022 0.98090 1.08616 1.01038 0.26113 0.41041 0.24452 1.17439 0.81413 0.73141 0.56291 0.82172 0.82584 0.92852 0.05223 0.06211 0.18812 1.17446 0.81407 0.74997 0.61181 0.80336 0.81082 0.95972 0.03430 0.11454 0.19869 1.17427 0.81433 0.72722 0.67717 0.92205 0.89581 0.88493 0.23473 0.18178 0.17261 1.17448 0.81406 0.77878 0.28893 0.76985 0.94898 0.80895 -0.06201 -0.08564 0.18729 1.17432 0.81419 0.74778 0.51982 0.92576 0.90629 0.80467 0.04515 0.13487 0.27812 1.17435 0.81413 0.74976 0.54546 0.91364 0.92162 0.79142 0.04894 0.17583 0.24937 1.17443 0.81412 0.75475 0.53332 0.90982 0.93114 0.75839 -0.00241 0.10790 0.24215 1.17443 0.81417 0.75728 0.51232 0.91905 0.92355 0.75719 0.03327 0.06672 0.24002 1.17439 0.81421 0.75219 0.52626 0.93253 0.89893 0.78054 0.14850 -0.01488 0.24645 0.51645 0.26025 0.51282 0.24659 0.51349 0.29839 0.51082 0.27704 0.50964 0.29443 0.50725 0.24631 0.50213 0.23718 0.50204 0.21754 0.51657 0.23305 0.51232 0.24106 0.51634 0.26193 0.51621 0.25853 0.51592 0.25786 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 N C C C C C C C C C H H H H H H H H H H H H H -0.284208 -0.575737 -0.161378 -0.271737 -0.684908 0.376336 -0.350957 -0.384519 -0.223612 -0.198021 -0.259109 0.223298 0.240595 0.188112 0.212140 0.195932 0.246444 0.260690 0.280429 0.250387 0.246615 0.221725 0.225264 0.226221 0.00000 -6.92628316e-01 1.45958066e-01 2.84926032e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7605 0.3710 0.7242 1.9394 -51.8918 -64.6159 -69.3340 0.0112 -0.9286 3.4318 10.0554 -2.6686 -7.3868 0.0112 -0.9286 3.4318 -14.4374 -8.3729 5.2086 25.6521 -2.2088 4.2039 -5.5905 0.1033 5.5125 -4.3559 -2365.1843 -458.3053 -139.7834 -21.2459 28.6775 27.2808 17.3076 -2.5268 -0.5991 -548.2722 -508.7572 -109.1487 40.1052 -14.0268 -0.7488 0 -480.0762018 9.899E-9 6.978E-5 7.4759494,-1.9840591,-5.4918903,0.0083237,-0.6903786,2.551427 C01 [X(C9H13N1O1)] -0.6926283 0.1459581 0.284926 @ -0.000130426 -0.000067438 0.000116634 -0.000018746 0.000097352 0.000100109 -0.000084318 -0.000222835 0.000028559 0.000153139 -0.000058257 -0.000176647 0.000026529 0.000002090 -0.000003141 0.000036202 0.000120101 -0.000054058 0.000166373 0.000163653 0.000064772 0.000046321 -0.000140645 -0.000028690 -0.000098282 -0.000112619 -0.000014706 -0.000011909 0.000103204 0.000019662 0.000029649 -0.000041722 -0.000003834 0.000023826 0.000011123 -0.000049030 -0.000008676 0.000036350 0.000037987 -0.000019446 0.000044436 0.000068560 0.000008757 0.000033672 -0.000015354 0.000001016 0.000011430 0.000003652 0.000028325 0.000050267 -0.000033715 -0.000033227 -0.000018270 0.000030335 0.000024133 0.000011187 -0.000067769 -0.000094259 -0.000053591 -0.000008953 -0.000032878 0.000029364 -0.000021591 0.000000735 0.000019873 0.000014671 -0.000000888 -0.000028406 -0.000011904 -0.000011951 0.000009682 0.000004452 138.1024 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s2;s2;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000037087 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s2;s2;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25940.inp" -scrdir="/scratch/" chk=000037087-Freq.chk nprocshared=8 mem=31GB #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 000037087 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000223 0.000070 0.047727 0.010763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.721451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 579.1370080503 136 316 136 41 41 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 0 138.1024 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s2;s2;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716027 0.000000 2.435220 1.482076 0.000000 1.473314 2.427387 1.539804 0.000000 2.911374 2.549122 1.547866 2.558425 0.000000 1.403411 4.883959 3.753617 2.464693 4.223040 0.000000 2.495185 5.216106 4.410997 2.895757 5.089805 1.417954 0.000000 2.385156 6.090797 4.810333 3.737461 5.019257 1.418076 2.458901 0.000000 3.761074 6.620306 5.818321 4.309921 6.425489 2.444210 1.415078 2.823442 0.000000 3.687668 7.320709 6.120849 4.908566 6.366362 2.445254 2.831759 1.408396 2.441071 0.000000 4.233894 7.557985 6.555155 5.149065 6.980930 2.833475 2.459385 2.454004 1.411844 1.417465 0.000000 2.652024 2.095996 1.106598 2.144475 2.173778 3.982586 4.784796 4.877906 6.150202 6.218657 6.770593 0.000000 2.130548 2.625739 2.172404 1.106624 3.509137 2.776422 2.868218 4.097061 4.222283 5.128688 5.189938 2.457268 0.000000 2.123950 2.714024 2.191839 1.111823 2.833396 2.753124 2.841326 4.071734 4.191256 5.098053 5.156829 3.080239 1.806728 0.000000 3.902019 2.835384 2.195960 3.517458 1.105493 5.255789 6.159535 5.978360 7.504567 7.353435 8.033762 2.514115 4.346438 3.850104 0.000000 3.335425 2.819393 2.195308 2.839795 1.108069 4.460794 5.136675 5.326803 6.427470 6.575811 7.061252 3.098353 3.847665 2.663516 1.791980 0.000000 2.548730 3.492907 2.198546 2.795482 1.103949 3.781045 4.869717 4.305287 6.106598 5.666515 6.452077 2.532778 3.800794 3.166363 1.796488 1.788979 0.000000 4.145124 1.026282 2.112816 2.810232 2.739855 5.218058 5.419898 6.465041 6.791636 7.642203 7.793143 2.979669 3.145277 2.678480 3.056803 2.593137 3.763209 0.000000 4.487358 1.023786 2.118150 3.320291 2.991655 5.727301 6.142008 6.863193 7.547880 8.137281 8.445991 2.329257 3.434898 3.721163 2.901921 3.408235 3.955394 1.695377 0.000000 2.784597 4.630795 4.114394 2.587661 4.971641 2.193593 1.093902 3.456806 2.174425 3.925569 3.444164 4.608228 2.366545 2.349431 6.016911 4.932264 4.992831 4.752851 5.583251 0.000000 2.563981 6.201395 4.798284 4.034498 4.795833 2.167533 3.440414 1.094588 3.917804 2.189655 3.454817 4.732633 4.524308 4.504080 5.636463 5.234405 3.919648 6.638680 6.870777 4.349948 0.000000 4.657717 7.117571 6.499782 4.961147 7.195504 3.434113 2.170956 3.919505 1.096077 3.437081 2.177371 6.892444 4.741001 4.711787 8.278745 7.111723 6.987466 7.212803 8.062792 2.488623 5.013813 0.000000 4.552460 8.249611 6.977600 5.868983 7.101738 3.435661 3.927601 2.167981 3.436452 1.095855 2.183007 7.001741 6.129951 6.099405 8.034146 7.349476 6.293180 8.596087 9.026773 5.021422 2.519168 4.346544 0.000000 5.328644 8.618699 7.644151 6.221979 8.060891 3.928525 3.451160 3.445986 2.180874 2.185721 1.095050 7.856742 6.218242 6.184073 9.116580 8.108288 7.516383 8.830806 9.514577 4.346030 4.362997 2.513256 2.519594 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s2;s2;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.1033509 0.4814788 0.4314214 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= 4278 NPrTT= 21591 LenC2= 4005 LenP2D= 13874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.863893440103 -479.928416725509 -0.064523285406 -480.061375709214 -0.132958983705 -480.066426859361 -0.005051150147 -480.075454976019 -0.009028116658 -480.076122168220 -0.000667192202 -480.076131602835 -0.000009434614 -480.076137261947 -0.000005659113 -480.076194933179 -0.000057671232 -480.076195011936 -0.000000078757 -480.076195050354 -0.000000038418 -480.076195093054 -0.000000042700 -480.076195097564 -0.000000004510 -480.076195097670 -0.000000000106 -480.076195097680 -0.000000000011 -480.076195097685 -0.000000000004 -480.076195098 16 4.775942162442e+02 -2.276083619677e+03 7.392762002846e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 4160749568 MDV= 4117274765 LenX= 4117274765 LenY= 4117255828 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= 9316 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691291. 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= 9316 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= 5.19D-15 1.33D-09 XBig12= 2.32D+02 9.81D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 6.92D+01 1.69D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 2.59D-01 8.12D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 4.33D-05 6.85D-04. 37 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 6.62D-09 8.10D-06. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 5.55D-13 1.14D-07. 2 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 3.07D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.465 -2.179 105.386 -3.745 -6.238 62.873 242.358 -1.669 204.933 -10.847 -20.991 98.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.200S Thu May 4 15:45:37 2017 -18.78388 -13.97761 -9.95873 -9.94453 -9.93470 -9.90378 -9.90270 -9.90081 -9.89744 -9.89601 -9.88002 -0.96027 -0.80878 -0.76692 -0.69168 -0.67185 -0.65478 -0.61724 -0.55131 -0.53566 -0.51645 -0.48031 -0.45337 -0.43017 -0.41154 -0.40895 -0.39514 -0.37963 -0.37208 -0.36557 -0.35050 -0.32834 -0.31948 -0.31284 -0.30597 -0.29852 -0.27185 -0.26832 -0.22180 -0.18783 -0.18314 -0.03317 -0.02044 0.04637 0.07469 0.10270 0.10831 0.11445 0.11730 0.12115 0.13413 0.13826 0.14655 0.15803 0.16285 0.17339 0.17515 0.18516 0.18756 0.20003 0.21777 0.22405 0.22571 0.24988 0.26234 0.27551 0.27950 0.28747 0.30010 0.31088 0.32862 0.33748 0.34460 0.35381 0.36586 0.37204 0.38093 0.39110 0.39301 0.40776 0.41159 0.42219 0.42873 0.43936 0.44669 0.46955 0.48152 0.48810 0.50160 0.51359 0.54281 0.60142 0.60810 0.62406 0.64114 0.65204 0.66219 0.71870 0.73073 0.83064 0.85766 0.87042 0.89999 0.91372 0.93723 0.94670 0.95797 0.98384 0.99654 1.00513 1.03799 1.05266 1.08331 1.11151 1.11860 1.13526 1.17952 1.20422 1.24073 1.29264 1.31155 1.32146 1.40078 1.49692 1.80935 22.28436 22.49958 22.53494 22.55872 22.60711 22.63630 22.64971 22.67686 22.77484 31.46389 41.57396 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 N C C C C C C C C C H H H H H H H H H H H H H -0.284201 -0.575736 -0.161444 -0.271740 -0.684873 0.376318 -0.350931 -0.384512 -0.223604 -0.198024 -0.259121 0.223315 0.240609 0.188116 0.212137 0.195922 0.246440 0.260692 0.280433 0.250386 0.246611 0.221719 0.225264 0.226225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.284201 -0.034611 0.061871 0.156985 -0.030373 0.376318 -0.100545 -0.137901 -0.001885 0.027240 -0.032896 0.00000 6.93711978e-01 -1.39373344e-01 2.85582378e-01 1.49464744e+02 -2.17909517e+00 1.05386359e+02 -3.74537737e+00 -6.23809593e+00 6.28732525e+01 -9.9118 -4.8044 -0.0001 0.0002 0.0002 6.2191 46.1448 52.5821 101.7712 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 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