Gaussian 09 GINC-KIMIK2069 CBGUSER 000194880 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.09839999999997 1 1 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22O1NNC3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s4;s2;s1s3s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28362.inp" -scrdir="/scratch/" chk=000194880.chk nprocshared=4 mem=3GB #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 000194880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 6 8 10 11 21 22 5 7 9 6 11 12 8 13 14 15 16 17 18 19 20 1.2115 1.3787 1.3831 1.4809 1.3833 1.0057 1.0177 1.416 1.4139 1.4726 1.3909 1.518 1.1056 1.3867 1.1009 1.1044 1.1067 1.1031 1.1152 1.1097 1.1096 1.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 11 11 21 5 5 7 4 4 6 2 2 5 4 4 8 2 2 7 4 4 4 15 15 16 2 2 2 18 18 19 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 10 10 21 22 22 7 9 9 6 11 11 5 12 12 8 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 5 5 120.197 119.8683 119.933 123.9227 119.0102 115.817 116.9485 121.6303 121.4198 121.0486 119.5154 119.2021 120.2946 118.4674 121.2337 121.2406 119.6627 119.0926 120.2508 118.2916 121.4571 112.7562 114.4116 111.9028 106.1278 105.0336 105.8922 112.0241 112.0206 111.0501 106.2327 107.7085 107.5297 123.2241 121.3669 115.3855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 21 21 22 22 7 7 9 9 5 5 9 9 5 5 5 7 7 7 4 4 11 11 4 4 6 6 4 4 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 5 12 5 12 7 14 7 14 18 19 20 18 19 20 1 5 1 5 6 11 6 11 8 13 8 13 15 16 17 15 16 17 2 12 2 12 1 3 1 3 2 14 2 14 0.4672 179.7215 179.9987 -0.7471 -0.6893 179.5794 179.7796 0.0482 32.0923 151.3592 -88.3896 -148.375 -29.1081 91.1431 -170.4708 11.2743 -3.7957 177.9494 -1.5777 -175.9771 177.999 3.5996 1.358 -179.3888 -178.2197 1.0336 69.1693 -169.4192 -48.9826 -111.2728 10.1387 130.5753 0.7014 -178.5319 175.1181 -4.1152 62.6446 -119.0651 -111.8589 66.4313 -0.2568 179.466 -179.5142 0.2085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3754 LenP2D= 13320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.01D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00451 0.00629 0.01425 0.01504 0.01592 0.01843 0.01912 0.01966 0.02004 0.02086 0.02091 0.02123 0.02166 0.04580 0.07048 0.07347 0.07390 0.07473 0.13808 0.15361 0.15971 0.15999 0.16000 0.16000 0.16005 0.16029 0.16072 0.16165 0.16277 0.22370 0.23459 0.24025 0.24602 0.24963 0.25066 0.25141 0.27450 0.31470 0.32422 0.32562 0.32633 0.32870 0.32909 0.33106 0.33161 0.33385 0.33484 0.33976 0.35387 0.41696 0.44570 0.44929 0.45391 0.46946 0.47181 0.47521 0.48871 0.50194 0.89240 RFO step: Lambda=-2.26965388D-07. 1 2 3 0.00226237 0.00000374 0.00000000 0.00000334 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.38622 2.60296 2.59801 2.82750 2.60436 1.92746 1.93260 2.71370 2.68583 2.83788 2.65007 2.87833 2.06511 2.64330 2.06488 2.06339 2.08913 2.07975 2.09036 2.07884 2.07814 2.08310 2.09328 2.09183 2.09782 2.14742 2.06029 2.06377 2.03727 2.13602 2.10985 2.09051 2.10967 2.07628 2.12219 2.03161 2.12892 2.11940 2.09770 2.06598 2.10328 2.04135 2.13854 1.94785 1.95044 1.91680 1.90209 1.83555 1.90733 1.91222 1.91061 1.91599 1.89744 1.91541 1.91204 2.16382 2.08977 2.02907 0.01392 3.12333 3.13141 -0.04237 -0.01247 3.13348 -3.12988 0.01607 0.59748 2.67669 -1.50709 -2.56828 -0.48906 1.61033 -2.96887 0.20759 0.00578 -3.10094 -0.02670 -3.04259 3.10414 0.08824 0.02846 -3.12865 -3.10255 0.02353 0.89328 3.02819 -1.13527 -2.25950 -0.12460 1.99513 0.00633 -3.10127 3.02463 -0.08297 0.80189 -2.37300 -2.21501 0.89328 -0.00940 3.12758 -3.13575 0.00123 0.00004 0.00002 -0.00007 0.00006 -0.00012 -0.00003 -0.00001 -0.00003 -0.00006 0.00000 -0.00002 -0.00006 0.00001 0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00008 0.00005 0.00000 -0.00006 0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00010 0.00015 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00009 0.00005 0.00000 0.00007 -0.00018 0.00000 -0.00002 -0.00002 -0.00003 0.00014 -0.00001 0.00019 0.00000 0.00003 -0.00001 -0.00001 -0.00011 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00029 0.00030 0.00024 0.00004 -0.00007 0.00003 0.00002 -0.00010 0.00005 -0.00004 -0.00009 0.00013 -0.00005 0.00007 -0.00002 0.00003 -0.00006 0.00003 0.00012 -0.00014 -0.00022 0.00025 0.00022 -0.00021 -0.00006 -0.00006 -0.00005 0.00008 0.00005 0.00004 0.00027 -0.00029 0.00003 0.00009 0.00012 0.00007 0.00010 0.00002 0.00001 0.00004 0.00003 0.00061 0.00064 0.00062 0.00059 0.00062 0.00060 -0.00149 -0.00181 0.00025 -0.00007 -0.00004 0.00030 -0.00012 0.00023 0.00016 0.00015 0.00023 0.00022 -0.00341 -0.00310 -0.00361 -0.00348 -0.00318 -0.00369 -0.00008 -0.00011 -0.00043 -0.00046 0.00026 0.00058 0.00061 0.00092 -0.00015 -0.00014 -0.00014 -0.00013 0.00005 0.00003 -0.00015 0.00015 -0.00019 -0.00004 -0.00001 -0.00002 -0.00010 -0.00002 -0.00003 -0.00019 0.00001 0.00011 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00007 -0.00013 0.00006 0.00032 0.00000 -0.00016 0.00009 -0.00025 0.00016 -0.00005 -0.00024 0.00024 -0.00002 -0.00008 0.00009 -0.00003 0.00000 0.00002 -0.00004 0.00012 -0.00007 -0.00019 0.00017 -0.00016 -0.00008 -0.00005 0.00032 0.00004 0.00006 -0.00003 -0.00011 0.00006 -0.00001 -0.00027 -0.00032 0.00059 -0.00015 -0.00036 0.00037 0.00015 0.00003 0.00058 -0.00048 0.00007 0.00125 0.00117 0.00117 0.00176 0.00169 0.00169 -0.00094 -0.00085 0.00017 0.00026 0.00035 0.00085 -0.00047 0.00003 -0.00047 -0.00060 0.00034 0.00021 -0.00055 -0.00067 -0.00027 -0.00141 -0.00153 -0.00113 -0.00005 0.00018 -0.00058 -0.00035 0.00243 0.00235 0.00295 0.00287 0.00029 -0.00029 0.00042 -0.00016 0.00014 0.00008 -0.00015 0.00022 -0.00037 -0.00004 -0.00003 -0.00004 -0.00013 0.00012 -0.00004 0.00000 0.00001 0.00013 -0.00001 0.00002 -0.00009 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00007 -0.00015 0.00008 0.00003 0.00029 0.00008 0.00012 -0.00032 0.00019 -0.00003 -0.00035 0.00029 -0.00006 -0.00017 0.00023 -0.00008 0.00007 0.00000 -0.00002 0.00006 -0.00004 -0.00007 0.00003 -0.00038 0.00017 0.00017 0.00011 -0.00002 0.00000 -0.00008 -0.00003 0.00011 0.00002 -0.00001 -0.00060 0.00062 -0.00006 -0.00025 0.00044 0.00025 0.00006 0.00059 -0.00044 0.00009 0.00186 0.00181 0.00179 0.00236 0.00231 0.00228 -0.00243 -0.00266 0.00042 0.00019 0.00031 0.00116 -0.00058 0.00026 -0.00032 -0.00045 0.00057 0.00043 -0.00396 -0.00378 -0.00388 -0.00489 -0.00471 -0.00481 -0.00014 0.00007 -0.00101 -0.00080 0.00269 0.00292 0.00356 0.00379 0.00014 -0.00042 0.00027 -0.00029 2.38635 2.60304 2.59786 2.82772 2.60399 1.92741 1.93257 2.71366 2.68570 2.83801 2.65003 2.87833 2.06512 2.64343 2.06487 2.06341 2.08904 2.07977 2.09037 2.07884 2.07812 2.08308 2.09336 2.09168 2.09790 2.14745 2.06058 2.06384 2.03740 2.13569 2.11004 2.09048 2.10932 2.07656 2.12213 2.03144 2.12914 2.11932 2.09778 2.06598 2.10327 2.04141 2.13850 1.94778 1.95047 1.91642 1.90225 1.83571 1.90744 1.91220 1.91060 1.91591 1.89741 1.91552 1.91206 2.16382 2.08917 2.02968 0.01387 3.12308 3.13185 -0.04212 -0.01241 3.13407 -3.13032 0.01617 0.59933 2.67850 -1.50531 -2.56593 -0.48676 1.61262 -2.97130 0.20493 0.00620 -3.10075 -0.02639 -3.04144 3.10355 0.08850 0.02814 -3.12910 -3.10198 0.02396 0.88932 3.02442 -1.13915 -2.26440 -0.12930 1.99032 0.00619 -3.10120 3.02362 -0.08378 0.80458 -2.37008 -2.21146 0.89706 -0.00926 3.12716 -3.13548 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000032 0.008202 0.002262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.468810e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 6 8 10 11 21 22 5 7 9 6 11 12 8 13 14 15 16 17 18 19 20 1.2627 1.3774 1.3748 1.4962 1.3782 1.02 1.0227 1.436 1.4213 1.5017 1.4024 1.5231 1.0928 1.3988 1.0927 1.0919 1.1055 1.1006 1.1062 1.1001 1.0997 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 6 6 8 11 11 21 5 5 7 4 4 6 2 2 5 4 4 8 2 2 7 4 4 4 15 15 16 2 2 2 18 18 19 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 10 10 21 22 22 7 9 9 6 11 11 5 12 12 8 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 5 5 119.9363 119.853 120.1962 123.0379 118.0458 118.2452 116.7271 122.3847 120.8853 119.7775 120.875 118.9619 121.5928 116.4025 121.978 121.4329 120.1896 118.3717 120.5092 116.9609 122.5294 111.6038 111.7518 109.8248 108.9816 105.1691 109.2822 109.5624 109.4698 109.7779 108.7153 109.7452 109.5516 123.9779 119.7351 116.2571 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002 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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 21 21 22 22 7 7 9 9 5 5 9 9 5 5 5 7 7 7 4 4 11 11 4 4 6 6 4 4 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 5 12 5 12 7 14 7 14 18 19 20 18 19 20 1 5 1 5 6 11 6 11 8 13 8 13 15 16 17 15 16 17 2 12 2 12 1 3 1 3 2 14 2 0.7977 178.9534 179.4168 -2.4275 -0.7145 179.5352 -179.3288 0.921 34.2329 153.3632 -86.3501 -147.1517 -28.0213 92.2654 -170.1039 11.8942 0.3313 -177.6706 -1.5297 -174.3278 177.8539 5.0558 1.6304 -179.2584 -177.7631 1.3481 51.1814 173.5025 -65.0459 -129.4601 -7.139 114.3126 0.3626 -177.6899 173.2985 -4.754 45.945 -135.9632 -126.9109 51.181 -0.5386 179.1974 -179.6655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22O1NNC3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s4;s2;s1s3s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.587240 0.000000 2.284285 4.409977 0.000000 3.085099 2.816829 3.530561 0.000000 2.384666 2.402109 2.453241 1.415967 0.000000 3.387139 1.378687 3.099156 2.443606 1.390918 0.000000 4.391616 2.401738 4.727500 1.413941 2.412229 2.775195 0.000000 4.996541 1.383118 5.078966 2.440461 2.776028 2.394165 1.386678 0.000000 3.122268 4.289162 3.901527 1.472627 2.522042 3.797568 2.517695 3.791843 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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 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 N 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 1.13247 0.85918 0.97697 0.84520 1.19666 1.09319 1.11198 0.32602 0.37134 0.25693 1.15927 0.83100 0.84565 0.67061 1.00751 1.00801 1.05041 0.04777 0.05550 0.37521 1.15914 0.83128 0.83141 0.71954 1.02832 1.12136 0.99424 0.28809 0.43909 0.19298 1.17449 0.81382 0.77613 0.37429 0.94502 0.93102 0.67753 -0.10059 -0.14924 0.17568 1.17432 0.81378 0.75889 0.46390 0.92447 0.92329 0.77452 -0.04862 -0.16622 0.22219 1.17439 0.81401 0.76549 0.52206 0.83159 0.98830 0.76561 0.04641 0.17754 0.18410 1.17436 0.81398 0.75705 0.56535 0.91371 0.96557 0.75054 -0.02998 0.18110 0.20630 1.17443 0.81412 0.77290 0.47825 0.99686 0.82114 0.75737 0.12146 0.01128 0.18266 1.17410 0.81432 0.71948 0.75677 0.91145 0.91506 0.94480 0.17712 0.17950 0.21561 1.17423 0.81439 0.73639 0.72872 0.83968 0.87210 0.98501 0.11265 0.13262 0.21039 1.17443 0.81400 0.78864 0.24051 0.88702 0.79338 0.85084 0.14075 0.12852 0.04589 0.50036 0.18753 0.50289 0.21418 0.50101 0.20668 0.49780 0.23135 0.50559 0.23607 0.49198 0.20208 0.50132 0.22481 0.50143 0.22623 0.50020 0.21195 0.49541 0.16885 0.48337 0.14755 -5.6265 0.6565 3.6831 6.7568 -35.3715 -42.1791 -61.9356 -2.7820 9.6791 4.6057 11.1239 4.3163 -15.4402 -2.7820 9.6791 4.6057 -57.0340 -0.8681 4.7054 -6.5239 25.5145 24.2873 5.1536 11.6092 -0.2255 9.7559 -1121.5277 -619.9123 -145.0248 42.3253 81.0030 17.6816 -23.5668 16.8890 -15.4654 -261.2694 -254.0660 -141.8578 25.9009 12.6593 16.6112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22O1NNC3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s4;s2;s1s3s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688144 0.000000 2.332166 4.354208 0.000000 3.028711 2.838093 3.670500 0.000000 2.412961 2.426480 2.465087 1.436027 0.000000 3.510575 1.377428 3.006432 2.455409 1.402356 0.000000 4.365107 2.408160 4.836440 1.421282 2.432707 2.772385 0.000000 5.033726 1.374808 5.105381 2.459705 2.798225 2.382742 1.398773 0.000000 2.997796 4.339226 4.166575 1.501743 2.574393 3.847050 2.542939 3.833446 0.000000 5.932653 1.496247 5.317423 4.334312 3.791149 2.487543 3.780579 2.489597 5.835461 0.000000 1.262731 3.800878 1.378167 2.574303 1.523149 2.520952 3.845124 4.315838 3.024377 5.002163 0.000000 3.776560 2.104815 2.824526 3.461342 2.187245 1.092808 3.863711 3.347999 4.755103 2.628024 2.750298 0.000000 5.121436 3.383508 5.788304 2.185388 3.436024 3.864400 1.092688 2.145488 2.763287 4.634643 4.749006 4.954969 0.000000 6.103873 2.107968 6.163969 3.462364 3.889107 3.351832 2.188922 1.091897 4.729563 2.641925 5.405333 4.208983 2.505489 0.000000 2.966850 4.877229 3.806552 2.167934 2.852301 4.195520 3.331479 4.534044 1.105520 6.349278 2.921595 4.982020 3.612751 5.471147 0.000000 4.070339 4.846220 5.224070 2.165972 3.486310 4.620681 2.650201 4.046776 1.100556 6.316028 4.111245 5.612791 2.411731 4.758739 1.795797 0.000000 2.542039 4.816473 4.287589 2.146068 2.913788 4.205071 3.226372 4.428387 1.106170 6.284762 3.014825 5.009480 3.470425 5.337174 1.756636 1.799683 0.000000 5.858952 2.133349 5.195382 4.815278 4.014529 2.637759 4.499311 3.330086 6.289549 1.100074 4.979264 2.371640 5.429742 3.607636 6.777161 6.898013 6.590655 0.000000 6.655005 2.131895 6.294083 4.818002 4.529220 3.348295 3.994469 2.614586 6.285302 1.099703 5.832809 3.623565 4.663559 2.342922 6.929545 6.622767 6.715107 1.787694 0.000000 6.484285 2.137777 5.518364 4.816391 4.251200 2.978745 4.272257 3.023693 6.297495 1.102330 5.421098 3.017475 5.090627 3.096830 6.674173 6.757832 6.877845 1.801290 1.798844 0.000000 3.249764 4.134163 1.019967 3.873454 2.667082 2.896676 4.856030 4.959201 4.555181 4.960135 2.114809 2.639072 5.828307 5.957929 4.166851 5.533484 4.887809 4.908963 5.995486 4.968235 0.000000 2.568792 5.338604 1.022685 4.536655 3.399964 3.973578 5.777055 6.100853 4.819585 6.252068 2.066541 3.681911 6.695990 7.165913 4.352801 5.893545 4.793115 6.034152 7.235672 6.455999 1.753142 0.000000 1.6828817 0.8632571 0.6090539 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3754 LenP2D= 13284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.13D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.094961045753 -494.540363649232 0.554597396520 -495.078862389028 -0.538498739796 -495.292313086455 -0.213450697428 -495.300740514288 -0.008427427833 -495.317693173185 -0.016952658897 -495.318572908821 -0.000879735636 -495.318672672411 -0.000099763590 -495.318702751478 -0.000030079067 -495.318709490680 -0.000006739202 -495.318711738320 -0.000002247640 -495.318675961837 0.000035776483 -495.318675897911 0.000000063926 -495.318676098826 -0.000000200915 -495.318676146561 -0.000000047736 -495.318676165008 -0.000000018446 -495.318676165739 -0.000000000731 -495.318676165835 -0.000000000095 -495.318676165860 -0.000000000025 -495.318676166 19 4.932298542477e+02 -2.339772622591e+03 7.514328307970e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21363145e+00 2.58275201e-01 1.44905840e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.038528274 -0.013841358 -0.061031048 -0.002630078 -0.002018430 -0.003160727 0.002612601 -0.001455136 -0.002582542 -0.009012902 -0.001632850 -0.001071741 0.007870394 0.004314820 0.002974865 -0.003718888 0.007332072 0.001556627 0.001003955 -0.013882428 -0.000541463 -0.011585499 0.006135759 0.000238303 0.021822473 -0.017563385 -0.008630228 -0.015884530 0.013855571 0.001173680 -0.029287317 0.019141396 0.056355413 -0.005060295 -0.007902706 -0.000336722 -0.000021117 0.005521990 0.000204502 0.006934599 0.005937753 0.000139926 -0.000390643 0.002686563 0.001876090 -0.004686229 0.001916247 0.001563624 -0.004643051 0.001693799 0.004349993 0.003596919 -0.006374471 0.001980016 0.006857508 -0.002823977 0.001986680 0.003331391 -0.002825996 -0.003128441 -0.010125358 0.000096541 0.009986365 0.004487791 0.001688227 -0.003903171 0.061031048 0.013719550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -495.326257757936 -495.326540298153 -0.000282540217 -495.326514174669 0.000026123484 -495.326542526660 -0.000028351990 -495.326543588380 -0.000001061721 -495.326574976772 -0.000031388391 -495.326575120027 -0.000000143255 -495.326575075093 0.000000044933 -495.326575138941 -0.000000063848 -495.326575139938 -0.000000000997 -495.326575140166 -0.000000000228 -495.326575140208 -0.000000000042 -495.326575140207 0.000000000001 -495.326575140 13 4.929594255923e+02 -2.332181724417e+03 7.478356233011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 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 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 -18.881881 -14.277407 -14.166727 -10.158975 -10.144560 -10.143561 -10.120602 -10.110715 -10.108741 -10.097782 -10.033992 -1.112671 -1.095924 -0.976135 -0.946621 -0.903029 -0.854419 -0.802091 -0.789371 -0.734407 -0.698408 -0.660068 -0.651637 -0.637463 -0.607040 -0.602067 -0.584772 -0.577946 -0.542850 -0.537066 -0.527258 -0.506645 -0.504120 -0.493291 -0.488931 -0.480728 -0.432786 -0.425499 -0.374271 -0.351078 -0.267064 -0.243367 -0.169106 -0.110487 -0.106730 -0.074935 -0.067866 -0.056477 -0.035887 -0.030786 -0.025934 -0.016004 -0.013558 -0.004610 0.017177 0.026075 0.029879 0.039219 0.052243 0.056263 0.071458 0.084568 0.102615 0.104563 0.115330 0.119740 0.125168 0.150934 0.153355 0.165548 0.175114 0.185065 0.193277 0.206156 0.214295 0.219692 0.228280 0.238520 0.243375 0.260034 0.267173 0.280617 0.317421 0.322476 0.337804 0.380050 0.389270 0.400629 0.416551 0.421700 0.462621 0.469416 0.504342 0.563549 0.603005 0.660925 0.671374 0.693290 0.710984 0.722280 0.744836 0.760021 0.790820 0.792558 0.810744 0.828596 0.875767 0.880081 0.917909 0.928966 0.953965 0.975843 0.992993 1.010785 1.028984 1.077595 1.157888 1.174766 1.190764 1.305225 1.554716 22.122730 22.319117 22.363469 22.376086 22.424952 22.486231 22.496905 22.557431 31.255766 31.297043 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13257 0.85911 0.97917 0.87230 1.16935 1.12488 1.06823 0.32774 0.38265 0.29329 1.15928 0.83098 0.84603 0.67195 1.00651 1.01018 1.04725 0.05404 0.05942 0.37260 1.15914 0.83130 0.82849 0.73206 1.03092 1.08298 1.02479 0.29496 0.36521 0.25481 1.17455 0.81382 0.77521 0.40537 0.93782 0.92119 0.66709 -0.09274 -0.14596 0.17154 1.17437 0.81381 0.75740 0.49732 0.91242 0.91499 0.77360 -0.04703 -0.17849 0.22260 1.17439 0.81401 0.76534 0.51310 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1.32692891e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9821 1.5021 3.3727 7.0297 -37.8999 -40.3551 -61.6295 -0.4267 8.6406 6.1177 8.7282 6.2731 -15.0013 -0.4267 8.6406 6.1177 -67.6924 7.7485 -3.3098 -1.9727 32.0038 19.4444 3.3879 15.1144 1.5432 8.7666 -1173.0901 -651.0194 -136.3638 63.3968 68.5829 38.2395 -29.9589 0.1542 -33.2551 -258.7178 -254.1069 -141.0991 20.4945 16.3949 19.4804 0 -495.3265751 7.021E-9 5.015E-5 6.4892177,4.6638897,-11.1531073,-0.3172668,6.4240388,4.5483842 C01 [X(C8H11N2O1)] -2.4328081 0.6941463 1.1949053 @ 0.000001439 -0.000003427 -0.000050271 0.000020712 -0.000151155 0.000005408 0.000031340 -0.000129593 -0.000082361 -0.000080682 -0.000008310 0.000057418 0.000065105 0.000004082 -0.000053430 0.000034525 -0.000013601 -0.000008065 0.000084803 -0.000012739 -0.000018907 -0.000021420 0.000124426 0.000024043 0.000027453 -0.000025436 -0.000071099 -0.000024297 0.000048798 0.000006275 -0.000106772 0.000083773 0.000191514 -0.000011176 0.000014803 -0.000000321 0.000000214 -0.000003068 -0.000002975 -0.000010880 -0.000019181 -0.000011491 -0.000009022 0.000010744 0.000020688 0.000007774 -0.000000080 0.000037099 -0.000008950 0.000030478 0.000005618 -0.000008796 0.000002235 -0.000022267 -0.000010963 0.000003600 0.000000657 0.000006664 0.000000658 0.000002543 0.000026434 0.000036803 -0.000034521 -0.000013505 0.000006191 0.000004444 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22O1NNC3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s4;s2;s1s3s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000194880 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 1 1 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22O1NNC3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s4;s2;s1s3s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28951.inp" -scrdir="/scratch/" chk=000194880-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000219 0.000054 0.153315 0.036858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.893326e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.0601177863 132 308 132 40 40 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 22 22 22 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 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22O1NNC3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s4;s2;s1s3s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688144 0.000000 2.332166 4.354208 0.000000 3.028711 2.838093 3.670500 0.000000 2.412961 2.426479 2.465087 1.436027 0.000000 3.510575 1.377428 3.006432 2.455410 1.402355 0.000000 4.365107 2.408160 4.836439 1.421282 2.432706 2.772384 0.000000 5.033726 1.374808 5.105380 2.459706 2.798225 2.382742 1.398774 0.000000 2.997796 4.339226 4.166575 1.501743 2.574393 3.847050 2.542939 3.833446 0.000000 5.932653 1.496248 5.317422 4.334313 3.791149 2.487543 3.780579 2.489597 5.835462 0.000000 1.262732 3.800877 1.378166 2.574303 1.523148 2.520952 3.845124 4.315838 3.024378 5.002163 0.000000 3.776560 2.104815 2.824525 3.461341 2.187244 1.092808 3.863711 3.347999 4.755103 2.628024 2.750297 0.000000 5.121436 3.383508 5.788304 2.185388 3.436025 3.864399 1.092689 2.145488 2.763287 4.634643 4.749006 4.954968 0.000000 6.103873 2.107967 6.163968 3.462364 3.889106 3.351831 2.188923 1.091897 4.729563 2.641925 5.405332 4.208983 2.505489 0.000000 2.966851 4.877228 3.806552 2.167933 2.852302 4.195520 3.331479 4.534044 1.105520 6.349278 2.921596 4.982020 3.612752 5.471148 0.000000 4.070339 4.846219 5.224069 2.165971 3.486310 4.620680 2.650201 4.046777 1.100556 6.316028 4.111245 5.612790 2.411731 4.758739 1.795797 0.000000 2.542039 4.816472 4.287588 2.146068 2.913789 4.205070 3.226372 4.428388 1.106170 6.284762 3.014825 5.009480 3.470425 5.337174 1.756636 1.799683 0.000000 5.858952 2.133350 5.195382 4.815279 4.014529 2.637760 4.499311 3.330086 6.289550 1.100074 4.979264 2.371641 5.429742 3.607636 6.777161 6.898013 6.590655 0.000000 6.655005 2.131895 6.294083 4.818003 4.529220 3.348295 3.994469 2.614586 6.285302 1.099703 5.832809 3.623566 4.663559 2.342921 6.929545 6.622766 6.715108 1.787694 0.000000 6.484285 2.137777 5.518364 4.816392 4.251200 2.978746 4.272257 3.023692 6.297495 1.102330 5.421098 3.017475 5.090627 3.096829 6.674174 6.757832 6.877845 1.801290 1.798844 0.000000 3.249764 4.134163 1.019966 3.873454 2.667082 2.896676 4.856029 4.959202 4.555181 4.960135 2.114808 2.639071 5.828307 5.957929 4.166851 5.533483 4.887809 4.908963 5.995486 4.968235 0.000000 2.568792 5.338604 1.022686 4.536655 3.399964 3.973579 5.777054 6.100853 4.819585 6.252069 2.066542 3.681911 6.695990 7.165913 4.352801 5.893545 4.793114 6.034153 7.235673 6.455999 1.753142 0.000000 C8H11N2O(1+) 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 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22O1NNC3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s4;s2;s1s3s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6828819 0.8632571 0.6090540 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= 3916 NPrTT= 19965 LenC2= 3754 LenP2D= 13284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.13D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.098750155116 -494.451347928529 0.647402226587 -495.071855200735 -0.620507272206 -495.259080435960 -0.187225235225 -495.306490864926 -0.047410428966 -495.322335877994 -0.015845013068 -495.325976432450 -0.003640554457 -495.326397364660 -0.000420932210 -495.326437130064 -0.000039765404 -495.326442263149 -0.000005133085 -495.326443696524 -0.000001433375 -495.326568887071 -0.000125190546 -495.326568875454 0.000000011616 -495.326568974484 -0.000000099029 -495.326569097083 -0.000000122600 -495.326569116024 -0.000000018941 -495.326569116371 -0.000000000347 -495.326569116442 -0.000000000071 -495.326569116443 0.000000000000 -495.326569116 19 4.929594878255e+02 -2.332181902396e+03 7.478357276680e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.33D-15 1.45D-09 XBig12= 2.79D+02 8.12D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.33D-15 1.45D-09 XBig12= 8.61D+01 1.77D+00. 66 vectors produced by pass 2 Test12= 5.33D-15 1.45D-09 XBig12= 2.32D-01 6.37D-02. 66 vectors produced by pass 3 Test12= 5.33D-15 1.45D-09 XBig12= 6.88D-05 1.16D-03. 40 vectors produced by pass 4 Test12= 5.33D-15 1.45D-09 XBig12= 7.08D-09 1.20D-05. 3 vectors produced by pass 5 Test12= 5.33D-15 1.45D-09 XBig12= 6.84D-13 9.85D-08. 1 vectors produced by pass 6 Test12= 5.33D-15 1.45D-09 XBig12= 1.87D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 308 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.439 3.811 110.259 2.432 3.423 58.286 250.271 17.183 212.394 19.029 14.914 105.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT648.100S Thu Nov 2 09:18:54 2017 -18.88188 -14.27741 -14.16672 -10.15897 -10.14456 -10.14356 -10.12060 -10.11071 -10.10874 -10.09778 -10.03399 -1.11267 -1.09592 -0.97613 -0.94662 -0.90303 -0.85442 -0.80209 -0.78937 -0.73441 -0.69841 -0.66007 -0.65164 -0.63746 -0.60704 -0.60207 -0.58477 -0.57795 -0.54285 -0.53707 -0.52726 -0.50664 -0.50412 -0.49329 -0.48893 -0.48073 -0.43279 -0.42550 -0.37427 -0.35108 -0.26706 -0.24337 -0.16910 -0.11049 -0.10673 -0.07493 -0.06786 -0.05648 -0.03589 -0.03078 -0.02593 -0.01600 -0.01356 -0.00460 0.01718 0.02608 0.02988 0.03922 0.05225 0.05626 0.07146 0.08457 0.10267 0.10455 0.11533 0.11974 0.12521 0.15094 0.15336 0.16556 0.17513 0.18509 0.19330 0.20615 0.21431 0.21971 0.22825 0.23851 0.24340 0.26002 0.26721 0.28060 0.31742 0.32249 0.33784 0.38002 0.38927 0.40064 0.41655 0.42170 0.46261 0.46939 0.50435 0.56356 0.60302 0.66093 0.67137 0.69328 0.71097 0.72229 0.74483 0.76002 0.79082 0.79255 0.81074 0.82859 0.87573 0.88008 0.91791 0.92898 0.95396 0.97584 0.99301 1.01078 1.02900 1.07760 1.15791 1.17477 1.19077 1.30521 1.55472 22.12273 22.31912 22.36347 22.37609 22.42495 22.48623 22.49691 22.55743 31.25576 31.29705 41.41024 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 O N N C C C C C C C C H H H H H H H H H H H -0.209262 -0.058316 -0.604720 0.372147 0.159016 -0.275606 -0.303007 -0.137474 -0.758677 -0.582477 0.159557 0.309348 0.283870 0.290769 0.263126 0.242941 0.305871 0.270649 0.268239 0.288859 0.340359 0.374787 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.209262 -0.058316 0.110426 0.372147 0.159016 0.033743 -0.019137 0.153295 0.053261 0.245270 0.159557 1.00000 -2.48755223e+00 -6.33332522e-01 -1.11334232e+00 1.31439270e+02 3.81054856e+00 1.10258808e+02 2.43234222e+00 3.42348221e+00 5.82862506e+01 -20.8076 -11.3259 -2.6974 -0.0007 -0.0006 -0.0003 7.3988 56.5227 110.4509 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 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 -20.4606 56.5111 110.4509 121.9645 142.4345 172.1752 283.7885 288.2406 359.1994 364.9106 417.9010 461.5895 468.8102 519.1147 562.1025 615.2181 649.6966 707.5359 712.1102 742.1369 770.7572 842.3155 905.5663 921.3655 974.5970 1006.2793 1037.8065 1056.7859 1081.5461 1115.8111 1122.8935 1177.7836 1194.9436 1245.7255 1289.2784 1353.2618 1367.8153 1397.1381 1428.6859 1435.6321 1446.0332 1462.0109 1473.4168 1482.1901 1492.9660 1548.0859 1592.8307 1624.5796 1646.6243 2992.8321 3024.4281 3065.8115 3121.3127 3130.5148 3148.4478 3181.1650 3181.7665 3203.3942 3501.6226 3649.4017 1.0244 5.6402 2.3325 1.2882 3.3635 3.7033 3.1798 3.6461 3.2490 4.5073 2.7933 4.0170 2.7686 1.2807 2.7822 4.2832 1.7165 2.2455 5.5039 3.2433 4.8690 1.2825 4.0074 1.5298 1.3404 1.5983 1.6494 1.9430 1.4968 2.6775 1.3758 2.0837 2.2776 2.2393 1.5959 2.8160 4.6380 1.1912 1.3910 1.0860 1.6658 1.1442 1.1210 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