Gaussian 09 GINC-KIMIK2160 CBGUSER 000005365 EM64L-G09RevD.01 14-Apr-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 150.06849999999997 0 1 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s1s3s7;s2s4s8;s6;s6;s7;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24601.inp" -scrdir="/scratch/" chk=000005365.chk nprocshared=12 mem=21GB #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 000005365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 21 11 22 10 11 8 19 20 7 8 12 13 9 10 14 11 15 16 17 18 1.3586 0.981 1.3572 0.9809 1.2241 1.2252 1.4667 1.0194 1.0192 1.5419 1.537 1.0994 1.0991 1.5284 1.5211 1.0985 1.517 1.094 1.0947 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 8 19 7 7 7 8 8 12 6 6 6 9 9 10 5 5 5 6 6 11 7 7 7 16 16 17 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 21 22 19 20 20 8 12 13 12 13 13 9 10 14 10 14 14 6 11 15 11 15 15 16 17 18 17 18 18 3 7 7 4 8 8 111.8658 111.9097 110.1833 109.9278 106.6962 116.669 107.7406 108.1954 109.1325 108.4432 106.1717 113.0634 112.6998 106.5132 110.9568 106.8485 106.2389 109.1281 106.4283 107.8601 111.9396 111.8276 109.4311 110.9255 110.8418 110.9613 108.2966 108.1771 107.5112 122.6606 112.3468 124.985 122.7479 112.7129 124.5365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 19 19 19 20 20 20 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 6 6 6 10 10 10 14 14 14 6 6 9 9 14 14 5 5 6 6 15 15 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 11 11 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 7 4 8 6 11 15 6 11 15 9 10 14 9 10 14 9 10 14 5 11 15 5 11 15 5 11 15 16 17 18 16 17 18 16 17 18 1 3 1 3 1 3 2 4 2 4 2 4 -0.3672 -179.4106 0.1004 179.5312 -60.3838 60.5841 177.9327 -177.6973 -56.7293 60.6193 -177.6895 55.4777 -60.6373 -54.612 178.5552 62.4402 59.7796 -67.0532 176.8318 -178.0653 64.3915 -58.8164 59.5796 -57.9637 178.8284 -55.6633 -173.2065 63.5856 57.2008 -63.1441 177.4747 -175.0496 64.6054 -54.7758 -59.6538 -179.9987 60.6201 -148.3921 32.5909 83.6609 -95.3561 -32.1132 148.8698 146.7554 -33.8258 -94.0965 85.3223 30.4551 -150.126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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= 3738 LenP2D= 13157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.03D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00256 0.00336 0.00380 0.00488 0.00608 0.02231 0.02243 0.02451 0.03104 0.03775 0.03932 0.04372 0.04696 0.04724 0.04983 0.05462 0.05555 0.05710 0.05842 0.06271 0.08888 0.12884 0.15126 0.15772 0.16001 0.16014 0.16034 0.16146 0.16327 0.16387 0.17776 0.17876 0.18932 0.22371 0.23493 0.24563 0.25109 0.25778 0.27598 0.28555 0.29694 0.30155 0.32139 0.33789 0.33900 0.33951 0.34235 0.34265 0.34399 0.34797 0.37106 0.43445 0.44476 0.47316 0.50847 0.51310 0.53396 0.86416 0.93398 RFO step: Lambda=-1.67133316D-07. 1 2 3 0.00279934 0.00000340 0.00000000 0.00000251 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.65143 1.88154 2.65330 1.88423 2.36455 2.36594 2.77601 1.93986 1.93615 2.91935 2.94065 2.09397 2.08674 2.94223 2.87995 2.09079 2.90914 2.08277 2.08727 2.08823 2.08405 1.90387 1.91558 1.97456 1.99192 1.95194 2.03226 1.88887 1.91869 1.89413 1.84596 1.87846 1.93224 1.94832 1.93509 1.90412 1.87872 1.86269 1.90840 1.95526 1.90339 1.91468 1.88869 1.89218 1.91349 1.93414 1.93828 1.88606 1.89406 1.89658 2.12179 1.93879 2.22227 2.12834 1.95558 2.19926 -0.00990 -3.12550 -0.01469 3.12148 -1.22324 0.90319 2.99790 2.80165 -1.35510 0.73960 -3.10925 1.04902 -1.02530 -0.97121 -3.09612 1.11274 1.07594 -1.04897 -3.12329 3.12621 0.97553 -1.08576 0.99092 -1.15976 3.06214 -1.02046 3.11204 1.05075 1.03187 -1.04856 3.12483 -3.10063 1.10212 -1.00768 -1.08570 3.11705 1.00725 -2.88520 0.28424 1.25691 -1.85684 -0.76830 2.40114 2.49615 -0.65113 -1.66421 1.47170 0.39491 -2.75237 0.00002 0.00002 -0.00012 -0.00001 0.00008 0.00010 0.00005 0.00005 0.00005 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00010 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00005 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00004 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00022 0.00000 -0.00028 0.00003 0.00009 0.00011 0.00027 0.00008 0.00004 0.00008 -0.00026 0.00010 0.00004 -0.00021 0.00019 0.00006 0.00024 0.00002 0.00004 0.00005 0.00008 0.00023 0.00025 -0.00023 -0.00025 0.00003 0.00005 -0.00009 0.00010 0.00008 -0.00010 -0.00005 -0.00003 -0.00012 -0.00003 0.00020 0.00018 -0.00018 0.00006 -0.00018 -0.00006 -0.00003 0.00019 0.00003 0.00005 0.00013 0.00011 -0.00009 -0.00008 -0.00014 0.00008 -0.00004 0.00000 0.00015 0.00004 -0.00018 0.00036 -0.00026 0.00006 0.00058 -0.00052 -0.00063 -0.00075 -0.00011 -0.00022 -0.00033 0.00025 0.00010 0.00043 0.00032 0.00017 0.00051 0.00026 0.00011 0.00045 -0.00027 -0.00007 -0.00021 -0.00026 -0.00005 -0.00019 -0.00018 0.00002 -0.00012 0.00061 0.00060 0.00062 0.00057 0.00056 0.00058 0.00055 0.00054 0.00056 -0.00046 -0.00113 -0.00048 -0.00115 -0.00069 -0.00136 0.00025 0.00079 0.00018 0.00073 0.00041 0.00096 0.00008 0.00005 -0.00022 0.00001 0.00011 0.00015 0.00004 0.00007 0.00007 0.00000 0.00007 -0.00012 -0.00006 -0.00003 0.00004 -0.00002 -0.00027 0.00000 0.00000 -0.00001 -0.00012 -0.00024 -0.00040 -0.00014 -0.00019 -0.00035 0.00000 0.00015 -0.00013 -0.00011 0.00006 0.00002 0.00001 0.00008 0.00006 0.00012 -0.00003 -0.00025 0.00002 -0.00005 0.00039 -0.00001 -0.00028 -0.00007 0.00002 -0.00019 0.00008 -0.00002 -0.00004 0.00014 -0.00028 0.00014 0.00015 -0.00005 0.00024 -0.00019 -0.00015 -0.00058 0.00039 -0.00020 -0.00257 -0.00261 -0.00247 -0.00177 -0.00181 -0.00167 0.00298 0.00277 0.00299 0.00296 0.00275 0.00297 0.00300 0.00278 0.00301 -0.00025 -0.00018 0.00007 -0.00036 -0.00030 -0.00005 -0.00036 -0.00030 -0.00005 0.00027 0.00039 0.00029 0.00046 0.00059 0.00048 0.00020 0.00033 0.00023 -0.00316 -0.00361 -0.00331 -0.00376 -0.00320 -0.00365 0.00229 0.00167 0.00226 0.00164 0.00188 0.00126 -0.00014 0.00005 -0.00050 0.00003 0.00020 0.00025 0.00031 0.00015 0.00012 0.00008 -0.00019 -0.00002 -0.00002 -0.00024 0.00023 0.00003 -0.00003 0.00002 0.00004 0.00003 -0.00004 -0.00001 -0.00015 -0.00038 -0.00044 -0.00033 0.00006 0.00006 -0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 0.00004 0.00032 0.00014 -0.00044 0.00007 -0.00023 0.00033 -0.00004 -0.00009 -0.00004 0.00007 -0.00006 0.00019 -0.00010 -0.00011 0.00000 -0.00021 0.00009 0.00014 0.00010 0.00028 -0.00037 0.00021 -0.00084 0.00045 0.00038 -0.00310 -0.00325 -0.00322 -0.00188 -0.00203 -0.00200 0.00323 0.00287 0.00342 0.00329 0.00292 0.00348 0.00326 0.00290 0.00345 -0.00052 -0.00025 -0.00014 -0.00062 -0.00035 -0.00024 -0.00054 -0.00028 -0.00016 0.00088 0.00100 0.00091 0.00103 0.00115 0.00106 0.00076 0.00087 0.00079 -0.00362 -0.00474 -0.00379 -0.00491 -0.00388 -0.00500 0.00253 0.00246 0.00244 0.00237 0.00230 0.00223 2.65129 1.88159 2.65280 1.88426 2.36475 2.36619 2.77632 1.94001 1.93627 2.91942 2.94046 2.09396 2.08672 2.94199 2.88018 2.09082 2.90911 2.08279 2.08731 2.08827 2.08400 1.90386 1.91542 1.97419 1.99148 1.95161 2.03232 1.88892 1.91867 1.89410 1.84592 1.87842 1.93222 1.94828 1.93513 1.90444 1.87886 1.86225 1.90847 1.95503 1.90372 1.91464 1.88860 1.89214 1.91356 1.93408 1.93848 1.88596 1.89395 1.89658 2.12159 1.93888 2.22241 2.12844 1.95585 2.19888 -0.00969 -3.12634 -0.01424 3.12187 -1.22633 0.89994 2.99468 2.79978 -1.35713 0.73760 -3.10602 1.05189 -1.02188 -0.96792 -3.09320 1.11622 1.07920 -1.04608 -3.11984 3.12569 0.97528 -1.08590 0.99030 -1.16011 3.06190 -1.02101 3.11176 1.05059 1.03275 -1.04756 3.12574 -3.09960 1.10327 -1.00661 -1.08495 3.11793 1.00804 -2.88882 0.27950 1.25312 -1.86174 -0.77218 2.39614 2.49868 -0.64867 -1.66177 1.47407 0.39720 -2.75014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000026 0.009241 0.002799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.480150e-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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 21 11 22 10 11 8 19 20 7 8 12 13 9 10 14 11 15 16 17 18 1.4031 0.9957 1.4041 0.9971 1.2513 1.252 1.469 1.0265 1.0246 1.5449 1.5561 1.1081 1.1043 1.557 1.524 1.1064 1.5395 1.1022 1.1045 1.105 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 10 11 8 8 19 7 7 7 8 8 12 6 6 6 9 9 10 5 5 5 6 6 11 7 7 7 16 16 17 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 21 22 19 20 20 8 12 13 12 13 13 9 10 14 10 14 14 6 11 15 11 15 15 16 17 18 17 18 18 3 7 7 4 8 8 109.0838 109.7546 113.134 114.1285 111.838 116.4402 108.2241 109.9329 108.5256 105.7655 107.6278 110.709 111.6304 110.8727 109.0981 107.6426 106.7242 109.3432 112.0281 109.0563 109.7028 108.2141 108.4139 109.6349 110.818 111.0555 108.0634 108.5217 108.6661 121.5698 111.0844 127.3264 121.9448 112.0463 126.008 -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 = -0.0001|-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 21 21 22 22 19 19 19 20 20 20 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 6 6 6 10 10 10 14 14 14 6 6 9 9 14 14 5 5 6 6 15 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 11 11 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 3 7 4 8 6 11 15 6 11 15 9 10 14 9 10 14 9 10 14 5 11 15 5 11 15 5 11 15 16 17 18 16 17 18 16 17 18 1 3 1 3 1 3 2 4 2 4 2 -0.5671 -179.078 -0.8417 178.8478 -70.0863 51.749 171.7668 160.523 -77.6417 42.3762 -178.1469 60.1043 -58.7454 -55.6461 -177.3949 63.7554 61.6469 -60.1018 -178.9516 179.1187 55.8937 -62.2094 56.7756 -66.4495 175.4475 -58.4681 178.3068 60.2038 59.1219 -60.078 179.0394 -177.653 63.1471 -57.7355 -62.2061 178.594 57.7114 -165.3098 16.2857 72.0156 -106.3889 -44.0203 137.5752 143.0186 -37.3071 -95.3523 84.322 22.6265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 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 N 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 1.13229 0.85943 0.95222 0.86726 1.18886 1.08644 1.20195 0.41439 0.28813 0.40592 1.13230 0.85941 0.95242 0.86646 1.22811 1.02108 1.22647 0.44981 0.20450 0.45079 1.13248 0.85920 0.97445 0.83762 1.10552 1.21163 1.08311 0.38950 0.41596 0.21180 1.13248 0.85921 0.97415 0.83069 1.05601 1.28649 1.05885 0.26433 0.45082 0.30710 1.15938 0.83098 0.84390 0.79546 0.96336 1.05623 1.04623 0.20088 0.34638 0.27359 1.17427 0.81416 0.72621 0.63510 0.86365 0.88983 0.92008 0.10517 0.16661 0.12558 1.17424 0.81410 0.72622 0.56307 0.87111 0.90604 0.87825 0.03229 0.08123 0.07773 1.17429 0.81406 0.73399 0.58023 0.86028 0.84843 0.91728 0.01709 0.10010 0.19578 1.17420 0.81429 0.72579 0.70057 0.90655 0.91156 0.90952 0.18314 0.19419 0.20066 1.17461 0.81389 0.81056 0.22133 0.76689 0.79204 0.89602 0.15886 0.10206 0.10951 1.17462 0.81385 0.81307 0.23050 0.82291 0.83804 0.79696 0.14735 0.09992 0.15010 0.51487 0.27853 0.50971 0.23378 0.51659 0.23853 0.51548 0.18984 0.51344 0.25941 0.51274 0.25830 0.51279 0.24907 0.50559 0.22409 0.51012 0.22564 0.47805 0.14399 0.47836 0.14499 -0.6882 2.1666 1.6491 2.8084 -64.1923 -59.8052 -70.0895 0.2579 -4.7089 -5.6631 0.5034 4.8905 -5.3938 0.2579 -4.7089 -5.6631 -21.2591 38.5850 4.0615 0.5752 17.6258 -20.7664 3.7980 11.9969 8.1511 7.8719 -1411.0740 -477.4252 -409.4775 -66.7842 -27.8340 25.9780 1.1633 2.4541 -5.9211 -267.6214 -327.6533 -159.2765 -31.2637 58.1964 3.0825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s1s3s7;s2s4s8;s6;s6;s7;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.844574 0.000000 2.317880 3.815835 0.000000 5.486380 2.323600 5.255191 0.000000 5.728430 3.637367 4.321765 2.945345 0.000000 3.763503 3.302948 2.905874 3.274014 2.468566 0.000000 2.414475 3.260360 2.490144 3.886526 3.889054 1.544851 0.000000 4.315182 2.442124 3.190604 2.490709 1.469002 1.556124 2.636075 0.000000 3.021817 4.761328 3.431725 5.101973 5.014395 2.551824 1.556960 3.986657 0.000000 1.403079 3.386491 1.251267 4.758497 4.465431 2.538674 1.524003 3.133364 2.509863 0.000000 4.479998 1.404067 4.064457 1.251999 2.494844 2.531151 3.065914 1.539451 4.482285 3.673061 0.000000 4.562074 3.834185 3.985757 3.122198 2.676589 1.108082 2.164509 2.178323 2.731661 3.480200 2.806938 0.000000 4.138212 4.184987 2.780131 4.238204 2.645419 1.104254 2.183826 2.138845 2.805870 2.790025 3.456933 1.785586 0.000000 2.520046 2.755418 3.230320 3.398326 4.233732 2.197417 1.106396 2.905603 2.166198 2.125353 2.737549 2.537340 3.107084 0.000000 3.990019 2.470885 2.518683 3.310975 2.104745 2.169891 2.891252 1.102154 4.313870 2.809294 2.157908 3.076943 2.441834 3.271435 0.000000 3.983786 5.109910 4.390728 4.968155 5.097905 2.783890 2.190860 4.246628 1.104538 3.469745 4.609921 2.501352 3.152280 2.508815 4.814236 0.000000 3.489905 5.448984 3.365918 5.798992 5.147007 2.809966 2.206399 4.291091 1.105046 2.791295 5.100228 3.084032 2.611735 3.094723 4.506408 1.788309 0.000000 2.717632 5.160654 3.797499 5.766992 5.979788 3.516924 2.207746 4.826551 1.102829 2.749930 5.134802 3.747690 3.819030 2.499764 5.042307 1.791686 1.793722 0.000000 6.290431 4.031004 5.122355 2.696474 1.026529 2.793576 4.232125 2.096818 5.212802 5.082129 2.694552 2.575641 3.110164 4.448882 2.984194 5.075961 5.425129 6.206385 0.000000 6.284198 3.863469 4.745430 3.346760 1.024567 3.375579 4.696737 2.106708 5.922847 5.054471 2.901201 3.684758 3.493107 4.994353 2.360601 6.077140 6.039052 6.846969 1.698813 0.000000 0.995667 4.340383 2.387000 6.203740 6.261977 4.488781 3.281333 4.881877 3.882226 1.968117 5.116961 5.385019 4.728065 3.463645 4.352717 4.900016 4.174302 3.551368 6.928196 6.708524 0.000000 4.398877 0.997092 4.722566 2.406753 4.390892 4.110505 3.958508 3.312323 5.363169 4.174596 1.977869 4.476899 5.069571 3.229393 3.449405 5.610527 6.163431 5.659321 4.630164 4.579474 4.906559 0.000000 1.5083216 0.7061916 0.6538690 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= 131 131 131 131 131 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 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= 3740 LenP2D= 13154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.92D-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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.845219864979 -589.951311093187 -0.106091228208 -590.030633784886 -0.079322691699 -589.414712871223 0.615920913663 -590.126193523997 -0.711480652774 -590.172915007193 -0.046721483196 -590.181156832035 -0.008241824842 -590.181318775876 -0.000161943841 -590.181327507314 -0.000008731438 -590.181335179833 -0.000007672519 -590.181333935401 0.000001244432 -590.181335425265 -0.000001489864 -590.181335435369 -0.000000010104 -590.181335440899 -0.000000005530 -590.181335441064 -0.000000000165 -590.181335441070 -0.000000000005 -590.181335441082 -0.000000000013 -590.181335441 17 5.882098834758e+02 -2.703359198270e+03 8.651232404352e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780525. IVT= 73242 IEndB= 73242 NGot= 2818572288 MDV= 2779968016 LenX= 2779968016 LenY= 2779950151 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. -2.70767437e-01 8.52404451e-01 6.48804107e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006148075 0.020380806 0.022009509 -0.019676514 0.020408746 -0.011482644 -0.004715933 -0.013724964 -0.042782544 0.036030382 -0.005243416 0.027129276 -0.001327737 -0.010523745 -0.008549421 -0.013219012 -0.004421795 -0.002910493 0.015059807 0.015715699 0.005744264 0.006582989 -0.005195834 -0.002717757 -0.006363318 -0.004350943 -0.001904976 0.014820311 -0.014631334 0.024473224 -0.025509835 -0.006483381 -0.008785771 0.003641539 -0.001347500 0.005081563 0.002115004 -0.001857211 -0.006435167 -0.001085288 0.006604689 0.003749018 -0.006773656 0.002355729 -0.002073003 0.003547626 -0.002367576 0.004350800 -0.002267174 -0.006053726 -0.003061135 -0.003778493 0.003589110 0.002776713 0.002659666 -0.007040459 0.007890477 0.005925627 0.001241478 -0.010207932 -0.005663351 0.004037376 -0.009777505 0.006145434 0.008908251 0.007483504 0.042782544 0.012135060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.193623730624 -590.193655497224 -0.000031766600 -590.193653293874 0.000002203351 -590.193656209561 -0.000002915687 -590.193656357096 -0.000000147535 -590.193656373701 -0.000000016605 -590.193656374996 -0.000000001296 -590.193656375022 -0.000000000026 -590.193656375043 -0.000000000021 -590.193656375045 -0.000000000002 -590.193656375 10 5.875384096471e+02 -2.691101427344e+03 8.595470751787e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780525. IVT= 73242 IEndB= 73242 NGot= 2818572288 MDV= 2779968016 LenX= 2779968016 LenY= 2779950151 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. (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 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 -18.818053 -18.812509 -18.773448 -18.769984 -13.982887 -10.038881 -10.037649 -9.950003 -9.931017 -9.907695 -9.900569 -1.021697 -1.018772 -0.942099 -0.938494 -0.818477 -0.746493 -0.673829 -0.612319 -0.608496 -0.547687 -0.515776 -0.479377 -0.454688 -0.437483 -0.427757 -0.415591 -0.414140 -0.398916 -0.381832 -0.376402 -0.358399 -0.352945 -0.338776 -0.329262 -0.319023 -0.308810 -0.307664 -0.281932 -0.277727 -0.241825 -0.234263 -0.190628 -0.059952 -0.054005 0.029110 0.035836 0.063583 0.093827 0.099851 0.115252 0.122611 0.131581 0.143158 0.146770 0.155770 0.165593 0.178258 0.184735 0.186379 0.197200 0.213197 0.221663 0.236916 0.245860 0.268085 0.274083 0.295541 0.320074 0.324213 0.345244 0.351058 0.378925 0.384432 0.396197 0.412986 0.417938 0.458985 0.461712 0.472837 0.479557 0.490384 0.504180 0.513138 0.531890 0.579612 0.600591 0.607081 0.642935 0.657778 0.685604 0.716461 0.753211 0.777892 0.783745 0.796261 0.816624 0.837491 0.846040 0.865169 0.872040 0.906254 0.943817 0.963362 0.994592 1.014793 1.052018 1.056172 1.068810 1.097824 1.127734 1.179860 1.191562 1.245117 1.267860 1.389603 1.457697 1.601230 1.622887 1.696885 1.738399 22.375982 22.407508 22.565049 22.606832 22.643094 22.664659 31.482074 41.452010 41.457088 41.529513 41.538623 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2.779346 2.828534 2.790732 2.729158 2.868118 3.334154 3.251567 4.820435 4.728142 5.187808 5.162971 57.408948 57.399793 57.406988 57.403279 57.388476 57.375395 80.072760 105.853914 105.854109 105.841839 105.841354 5.875384096470D+02 PT934.400S 2017-04-14T04:37:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C H H H H H H H H H H H -0.396898 -0.391338 -0.221271 -0.220137 -0.516392 -0.420670 -0.124284 -0.241530 -0.720477 0.154232 0.112676 0.206605 0.256512 0.244877 0.294677 0.227150 0.228957 0.238141 0.270326 0.264240 0.377957 0.376645 0.00000 -10.03888 -10.03765 -9.95000 -9.93102 -9.90769 -9.90057 -1.02170 -1.01877 -0.94210 -0.93849 -0.81848 -0.74649 -0.67383 -0.61232 -0.60850 -0.54769 -0.51578 -0.47938 -0.45469 -0.43748 -0.42776 -0.41559 -0.41414 -0.39892 -0.38183 -0.37640 -0.35840 -0.35294 -0.33878 -0.32926 -0.31902 -0.30881 -0.30766 -0.28193 -0.27773 -0.24183 -0.23426 -0.19063 -0.05995 -0.05401 0.02911 0.03584 0.06358 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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 N 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 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 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 N 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 1.13237 0.85936 0.95414 0.89239 1.15078 1.11246 1.18006 0.38944 0.34766 0.40259 1.13239 0.85934 0.95497 0.88977 1.22327 1.00211 1.21433 0.46770 0.21955 0.45106 1.13254 0.85916 0.97679 0.85270 1.14144 1.17336 1.06171 0.40938 0.41975 0.20925 1.13254 0.85915 0.97796 0.84462 1.03949 1.28816 1.04711 0.28870 0.45864 0.29442 1.15930 0.83115 0.83232 0.77831 1.00355 1.08639 0.98948 0.26955 0.40778 0.20529 1.17431 0.81415 0.72618 0.63950 0.85746 0.88040 0.91818 0.10493 0.15624 0.12989 1.17429 0.81410 0.72587 0.58335 0.86988 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-0.6151 1.2757 0.9242 1.6911 -62.8903 -60.1753 -69.7108 -0.8155 -5.7817 -3.3255 1.3685 4.0835 -5.4520 -0.8155 -5.7817 -3.3255 -19.9941 35.4168 -5.6755 1.0268 7.9498 -31.0458 5.2287 4.0416 6.0106 8.6338 -1368.8910 -495.8054 -420.8073 -67.6578 -18.2664 42.4556 2.8445 -11.6213 2.3206 -265.5512 -319.8993 -161.7886 -24.4798 52.1752 0.9746 0 -590.1936564 2.634E-9 4.755E-5 1.017419,3.0359793,-4.0533984,-0.6062846,-4.2985654,-2.472418 C01 [X(C6H11N1O4)] -0.2419979 0.5019003 0.3636159 @ -0.000011346 0.000026120 -0.000012105 0.000013680 -0.000088412 0.000017264 0.000020594 0.000026546 -0.000090028 0.000075574 -0.000028125 0.000067320 -0.000079325 -0.000089018 0.000028251 -0.000004929 -0.000039391 0.000025874 0.000032006 0.000004114 -0.000015817 0.000038258 0.000068579 0.000049344 -0.000038167 0.000037883 0.000025701 -0.000036868 -0.000064755 0.000113152 -0.000154828 0.000078015 -0.000160100 -0.000012151 0.000007083 -0.000016618 0.000002195 0.000019908 0.000006182 0.000000435 0.000020749 -0.000023749 -0.000013620 0.000010235 0.000009574 -0.000009383 0.000017382 0.000004639 0.000011530 0.000009507 -0.000002761 0.000024416 -0.000003619 -0.000009201 0.000064015 0.000002348 0.000038954 0.000053560 0.000005354 -0.000009639 0.000005504 0.000005935 -0.000039273 0.000018850 -0.000026436 -0.000006961 150.06849999999997 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s1s3s7;s2s4s8;s6;s6;s7;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000005365 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s1s3s7;s2s4s8;s6;s6;s7;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29852.inp" -scrdir="/scratch/" chk=000005365-Freq.chk nprocshared=8 mem=21GB #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 000005365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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| 0.000294 0.000074 0.058955 0.024391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.669963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.8223241299 132 308 132 43 43 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 0 150.06849999999997 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s1s3s7;s2s4s8;s6;s6;s7;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.844573 0.000000 2.317880 3.815835 0.000000 5.486379 2.323600 5.255191 0.000000 5.728429 3.637366 4.321765 2.945344 0.000000 3.763503 3.302948 2.905874 3.274014 2.468566 0.000000 2.414475 3.260360 2.490143 3.886527 3.889054 1.544851 0.000000 4.315182 2.442124 3.190604 2.490709 1.469002 1.556124 2.636076 0.000000 3.021817 4.761327 3.431725 5.101972 5.014395 2.551823 1.556960 3.986657 0.000000 1.403079 3.386491 1.251267 4.758497 4.465431 2.538674 1.524003 3.133364 2.509863 0.000000 4.479998 1.404068 4.064458 1.251998 2.494843 2.531152 3.065915 1.539451 4.482285 3.673061 0.000000 4.562074 3.834185 3.985757 3.122198 2.676589 1.108082 2.164509 2.178323 2.731660 3.480200 2.806938 0.000000 4.138212 4.184986 2.780131 4.238203 2.645418 1.104254 2.183826 2.138844 2.805870 2.790025 3.456933 1.785585 0.000000 2.520047 2.755418 3.230320 3.398325 4.233732 2.197417 1.106396 2.905603 2.166197 2.125354 2.737549 2.537339 3.107084 0.000000 3.990019 2.470885 2.518683 3.310974 2.104744 2.169891 2.891252 1.102154 4.313870 2.809294 2.157908 3.076943 2.441834 3.271435 0.000000 3.983786 5.109910 4.390728 4.968155 5.097905 2.783891 2.190860 4.246628 1.104538 3.469746 4.609921 2.501352 3.152280 2.508815 4.814236 0.000000 3.489906 5.448984 3.365918 5.798991 5.147006 2.809966 2.206398 4.291090 1.105046 2.791295 5.100228 3.084031 2.611736 3.094723 4.506409 1.788309 0.000000 2.717632 5.160654 3.797498 5.766992 5.979787 3.516924 2.207745 4.826551 1.102829 2.749929 5.134802 3.747690 3.819029 2.499764 5.042307 1.791686 1.793722 0.000000 6.290431 4.031004 5.122355 2.696474 1.026529 2.793577 4.232125 2.096818 5.212802 5.082129 2.694552 2.575642 3.110164 4.448882 2.984194 5.075961 5.425130 6.206386 0.000000 6.284198 3.863470 4.745431 3.346760 1.024567 3.375579 4.696737 2.106708 5.922847 5.054472 2.901201 3.684758 3.493107 4.994353 2.360601 6.077140 6.039052 6.846969 1.698813 0.000000 0.995667 4.340382 2.387000 6.203740 6.261976 4.488781 3.281333 4.881877 3.882226 1.968116 5.116961 5.385018 4.728065 3.463645 4.352717 4.900017 4.174302 3.551368 6.928196 6.708524 0.000000 4.398877 0.997092 4.722566 2.406752 4.390891 4.110504 3.958509 3.312323 5.363168 4.174596 1.977869 4.476898 5.069571 3.229393 3.449405 5.610527 6.163431 5.659321 4.630164 4.579474 4.906559 0.000000 C6H11NO4 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 0 150.06849999999997 AuxInfo=1/0/N:9,6,7,8,10,11,5,1,3,2,4/CRV:5.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s1s3s7;s2s4s8;s6;s6;s7;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5083217 0.7061917 0.6538691 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= 3740 LenP2D= 13154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.92D-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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.859927895953 -589.959885470011 -0.099957574059 -590.021954842227 -0.062069372215 -589.419088632884 0.602866209342 -590.146084159060 -0.726995526176 -590.180395271051 -0.034311111991 -590.193241145783 -0.012845874732 -590.193499742437 -0.000258596654 -590.193508258108 -0.000008515672 -590.193511986932 -0.000003728823 -590.193627008816 -0.000115021884 -590.193627047867 -0.000000039051 -590.193627116830 -0.000000068964 -590.193627193692 -0.000000076861 -590.193627209153 -0.000000015461 -590.193627209596 -0.000000000443 -590.193627209622 -0.000000000026 -590.193627209615 0.000000000007 -590.193627210 18 5.875385560399e+02 -2.691101587586e+03 8.595470802061e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780217. IVT= 72934 IEndB= 72934 NGot= 2818572288 MDV= 2779968324 LenX= 2779968324 LenY= 2779950459 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713839. 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= 5.55D-15 1.45D-09 XBig12= 1.04D+02 4.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.55D-15 1.45D-09 XBig12= 5.55D+01 2.36D+00. 66 vectors produced by pass 2 Test12= 5.55D-15 1.45D-09 XBig12= 1.41D-01 4.41D-02. 66 vectors produced by pass 3 Test12= 5.55D-15 1.45D-09 XBig12= 7.11D-05 9.29D-04. 38 vectors produced by pass 4 Test12= 5.55D-15 1.45D-09 XBig12= 6.74D-09 9.93D-06. 4 vectors produced by pass 5 Test12= 5.55D-15 1.45D-09 XBig12= 5.05D-13 6.99D-08. 1 vectors produced by pass 6 Test12= 5.55D-15 1.45D-09 XBig12= 2.07D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.529 7.889 82.794 -0.208 -0.822 79.427 132.042 23.674 134.659 8.513 -5.935 155.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.900S 2017-04-14T04:38:39.000+02:00 -18.81807 -18.81250 -18.77345 -18.76998 -13.98288 -10.03888 -10.03765 -9.94999 -9.93102 -9.90768 -9.90057 -1.02171 -1.01877 -0.94211 -0.93849 -0.81847 -0.74649 -0.67382 -0.61232 -0.60850 -0.54769 -0.51578 -0.47937 -0.45469 -0.43748 -0.42775 -0.41559 -0.41414 -0.39892 -0.38183 -0.37640 -0.35840 -0.35295 -0.33878 -0.32926 -0.31902 -0.30881 -0.30767 -0.28194 -0.27773 -0.24183 -0.23426 -0.19062 -0.05995 -0.05401 0.02910 0.03584 0.06359 0.09383 0.09985 0.11525 0.12260 0.13158 0.14315 0.14677 0.15577 0.16560 0.17826 0.18474 0.18638 0.19720 0.21319 0.22166 0.23692 0.24586 0.26809 0.27408 0.29554 0.32006 0.32415 0.34524 0.35109 0.37893 0.38444 0.39619 0.41297 0.41794 0.45899 0.46174 0.47283 0.47956 0.49039 0.50419 0.51314 0.53190 0.57961 0.60059 0.60708 0.64293 0.65778 0.68561 0.71645 0.75321 0.77790 0.78374 0.79624 0.81663 0.83751 0.84605 0.86517 0.87205 0.90626 0.94382 0.96336 0.99460 1.01479 1.05205 1.05617 1.06882 1.09783 1.12774 1.17987 1.19155 1.24512 1.26786 1.38961 1.45770 1.60124 1.62288 1.69689 1.73839 22.37598 22.40751 22.56505 22.60684 22.64310 22.66467 31.48208 41.45200 41.45709 41.52951 41.53862 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 O O O N C C C C C C H H H H H H H H H H H -0.421262 -0.414505 -0.236093 -0.230786 -0.563067 -0.401333 -0.141001 -0.224569 -0.704011 0.181491 0.140535 0.208161 0.252473 0.260084 0.295727 0.224232 0.223640 0.243223 0.279243 0.277624 0.375681 0.374512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N C C C C C C -0.045581 -0.039993 -0.236093 -0.230786 -0.006200 0.059301 0.119083 0.071158 -0.012916 0.181491 0.140535 0.00000 2.78000041e-01 4.65896923e-01 -3.85314914e-01 8.75287460e+01 7.88905543e+00 8.27939955e+01 -2.08487696e-01 -8.21808089e-01 7.94268164e+01 -16.9721 -10.5906 -0.0010 -0.0007 -0.0004 10.7156 31.1210 35.6920 55.5965 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 30.6665 35.4642 55.5314 97.5694 114.5322 209.8036 221.0485 226.2299 236.2824 269.1315 280.2118 323.5919 385.9319 434.8653 516.9158 571.8529 595.4618 599.0082 615.1844 655.5534 706.2209 723.8598 752.5203 771.1087 923.9991 930.3262 988.5030 1027.8258 1035.3954 1047.2862 1081.8139 1121.5188 1148.4166 1166.6219 1216.8216 1242.4637 1251.3015 1281.4325 1311.1288 1332.7747 1362.5592 1382.7992 1392.8365 1451.7932 1474.8309 1483.8535 1646.7087 1652.4202 1659.5106 2989.6773 2997.6569 3013.0393 3066.8494 3081.1234 3087.8552 3103.4422 3450.4092 3488.9697 3515.6082 3578.3502 7.1516 7.3379 10.5125 3.6049 4.9703 1.2388 1.9481 2.4256 2.6082 2.3353 2.7118 2.5623 3.3759 4.8133 3.3938 2.4491 1.7194 2.2039 1.2437 1.6096 3.9890 3.9155 3.3838 2.9201 1.5405 1.7321 4.1416 2.4367 2.2077 1.9638 2.1724 2.3905 1.8103 1.6126 1.5080 1.5580 1.4898 1.3615 1.5113 1.4112 1.6457 1.3714 1.2535 1.0872 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