Gaussian 09 GINC-KIMIK2033 CBGUSER 000136874 EM64L-G09RevD.01 10-Jul-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 90.0596 0 1 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s6;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11174.inp" -scrdir="/scratch/" chk=000136874.chk nprocshared=4 mem=7GB #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 000136874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 6 3 6 15 4 5 8 9 10 11 12 13 14 7 16 17 18 1.2283 1.4429 1.3856 1.0162 1.5231 1.5236 1.0967 1.0949 1.0959 1.0954 1.0955 1.0949 1.0958 1.5053 1.0935 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 5 3 3 3 9 9 10 3 3 3 12 12 13 1 1 2 6 6 6 16 16 17 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 7 7 7 6 15 15 4 5 8 5 8 8 9 10 11 10 11 11 12 13 14 13 14 14 2 7 7 16 17 18 17 18 18 123.2373 117.8857 118.735 110.3393 110.5383 108.0329 111.2423 108.2066 108.374 110.9544 111.2422 110.99 108.156 107.9101 107.4365 110.724 110.9585 111.3259 108.0345 107.4985 108.1568 125.8249 121.8413 112.3251 109.6446 109.4085 110.433 109.291 108.5805 109.4629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 15 15 15 3 3 15 15 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 1 1 1 2 2 2 2 2 2 2 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 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 5 8 4 5 8 1 7 1 7 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 -88.3004 148.2289 29.8063 87.3077 -36.1631 -154.5857 -0.0039 178.9322 -175.5767 3.3594 178.8144 -60.7308 58.8388 -58.1244 62.3304 -178.1001 60.8145 -178.7308 -59.1612 -58.0509 -178.0097 61.4753 179.0022 59.0434 -61.4716 60.1636 -59.7953 179.6898 -15.5445 104.3024 -135.1504 165.4709 -74.6822 45.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2044 LenP2D= 7541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.73D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00408 0.00457 0.01090 0.01313 0.01789 0.03613 0.04122 0.04614 0.05510 0.05607 0.05686 0.05721 0.06219 0.06626 0.07659 0.14609 0.15555 0.15998 0.16000 0.16001 0.16002 0.16049 0.16231 0.16450 0.16489 0.17201 0.17782 0.21926 0.23479 0.26759 0.29875 0.30200 0.31793 0.34044 0.34114 0.34151 0.34160 0.34190 0.34242 0.34275 0.34318 0.34550 0.34768 0.38528 0.45272 0.46625 0.78127 RFO step: Lambda=-1.36815623D-07. 1 2 3 0.00107655 0.00000105 0.00000000 0.00000153 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.40107 2.80134 2.61761 1.93058 2.92349 2.91285 2.08996 2.08926 2.09057 2.08461 2.08776 2.08625 2.09393 2.88754 2.08558 2.08593 2.08665 2.13409 2.06204 2.08600 1.93772 1.91031 1.84772 1.96121 1.88511 1.91818 1.92719 1.93725 1.91973 1.88952 1.88981 1.89931 1.94220 1.92243 1.93969 1.88868 1.89425 1.87450 2.13050 2.13202 2.02065 1.90150 1.90336 1.98567 1.86976 1.89984 1.90027 -1.44025 2.66791 0.60131 1.65173 -0.52331 -2.58991 -0.01655 3.13070 -3.10786 0.03939 3.07524 -1.11236 0.99056 -1.06198 1.03360 3.13652 1.05672 -3.13089 -1.02797 -1.01365 -3.10826 1.09964 3.10824 1.01363 -1.06166 1.00857 -1.08604 3.12186 -1.00202 1.03334 -3.12497 2.13391 -2.11391 0.01096 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00010 0.00004 0.00003 -0.00011 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00005 0.00002 -0.00001 0.00003 -0.00005 0.00008 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00012 -0.00007 0.00005 0.00001 -0.00002 0.00010 -0.00006 0.00002 -0.00001 -0.00005 -0.00006 0.00004 0.00005 -0.00009 -0.00005 -0.00006 0.00005 0.00011 0.00006 -0.00005 -0.00009 -0.00003 0.00008 0.00009 0.00001 -0.00001 0.00029 -0.00027 -0.00009 0.00037 -0.00053 0.00029 0.00010 -0.00008 -0.00069 -0.00063 -0.00066 -0.00051 -0.00045 -0.00048 -0.00049 -0.00035 -0.00067 -0.00054 -0.00002 -0.00006 -0.00007 -0.00006 -0.00009 -0.00010 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00007 -0.00005 -0.00005 0.00002 0.00407 0.00455 0.00437 0.00392 0.00441 0.00423 -0.00007 -0.00002 -0.00006 0.00001 0.00007 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00008 0.00005 -0.00007 0.00001 0.00008 -0.00007 -0.00006 0.00006 0.00004 0.00006 -0.00002 -0.00002 -0.00011 0.00011 0.00002 0.00008 -0.00007 -0.00009 -0.00006 0.00002 0.00007 0.00004 -0.00008 -0.00009 0.00003 0.00003 0.00000 -0.00003 0.00016 -0.00003 -0.00007 0.00005 -0.00019 0.00009 -0.00032 -0.00036 -0.00028 -0.00129 -0.00133 -0.00125 -0.00021 -0.00004 0.00077 0.00094 0.00018 0.00018 0.00017 0.00026 0.00026 0.00024 0.00009 0.00009 0.00007 0.00034 0.00039 0.00027 0.00026 0.00030 0.00019 0.00038 0.00042 0.00031 -0.00108 -0.00095 -0.00089 -0.00125 -0.00112 -0.00107 -0.00005 -0.00007 0.00003 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00006 0.00003 -0.00012 0.00008 0.00003 0.00002 -0.00008 0.00002 -0.00006 0.00002 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00001 0.00029 -0.00030 0.00007 0.00035 -0.00061 0.00033 -0.00010 0.00002 -0.00101 -0.00099 -0.00094 -0.00180 -0.00177 -0.00173 -0.00070 -0.00039 0.00009 0.00040 0.00015 0.00012 0.00010 0.00020 0.00016 0.00014 0.00008 0.00005 0.00003 0.00033 0.00037 0.00032 0.00026 0.00030 0.00025 0.00033 0.00037 0.00032 0.00299 0.00361 0.00347 0.00268 0.00330 0.00316 2.40102 2.80127 2.61763 1.93061 2.92354 2.91285 2.08995 2.08927 2.09057 2.08460 2.08776 2.08624 2.09392 2.88758 2.08557 2.08591 2.08667 2.13415 2.06206 2.08588 1.93780 1.91034 1.84773 1.96113 1.88512 1.91812 1.92721 1.93721 1.91974 1.88950 1.88984 1.89930 1.94216 1.92242 1.93971 1.88868 1.89426 1.87454 2.13052 2.13231 2.02035 1.90157 1.90370 1.98507 1.87009 1.89974 1.90029 -1.44126 2.66692 0.60037 1.64993 -0.52508 -2.59163 -0.01724 3.13032 -3.10777 0.03979 3.07540 -1.11225 0.99066 -1.06178 1.03376 3.13667 1.05680 -3.13084 -1.02793 -1.01332 -3.10789 1.09996 3.10850 1.01393 -1.06140 1.00890 -1.08567 3.12218 -0.99903 1.03695 -3.12150 2.13659 -2.11061 0.01412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000024 0.004561 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.783480e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 6 3 6 15 4 5 8 9 10 11 12 13 14 7 16 17 18 1.2706 1.4824 1.3852 1.0216 1.547 1.5414 1.106 1.1056 1.1063 1.1031 1.1048 1.104 1.1081 1.528 1.1036 1.1038 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 2 2 4 4 5 3 3 3 9 9 10 3 3 3 12 12 13 1 1 2 6 6 6 16 16 17 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 7 7 7 6 15 15 4 5 8 5 8 8 9 10 11 10 11 11 12 13 14 13 14 14 2 7 7 16 17 18 17 18 18 122.2745 118.146 119.5191 111.0234 109.4526 105.8664 112.3691 108.0086 109.9039 110.4196 110.9961 109.9923 108.2615 108.2783 108.8223 111.2797 110.1472 111.1363 108.2136 108.5326 107.4011 122.0689 122.1556 115.7746 108.948 109.0544 113.7706 107.1296 108.8526 108.8775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 6 6 6 15 15 15 3 3 15 15 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 4 5 8 4 5 8 1 7 1 7 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 16 17 18 16 17 -82.52 152.8597 34.4523 94.6369 -29.9833 -148.3907 -0.948 179.376 -178.0672 2.2569 176.1985 -63.7338 56.7549 -60.8468 59.2209 179.7096 60.5456 -179.3868 -58.8981 -58.0778 -178.0899 63.0048 178.089 58.0769 -60.8284 57.7868 -62.2254 178.8694 -57.4116 59.2062 -179.0478 122.2641 -121.1181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 90.0596 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s6;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.328235 0.000000 2.903022 1.442874 0.000000 3.524124 2.435073 1.523138 0.000000 4.269498 2.438421 1.523633 2.514568 0.000000 1.228253 1.385588 2.488640 3.278256 3.698753 0.000000 2.392757 2.402141 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72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13245 0.85926 0.97099 0.83712 1.30855 1.05520 1.04383 0.43955 0.26688 0.32891 1.15915 0.83118 0.82678 0.68278 0.96823 1.05254 1.10564 0.07903 0.27497 0.36995 1.17429 0.81424 0.73640 0.50258 0.80368 0.88499 0.93111 0.00570 0.03524 0.14766 1.17423 0.81430 0.72903 0.66509 0.92562 0.90454 0.89471 0.22188 0.17683 0.16550 1.17422 0.81430 0.72641 0.68502 0.90599 0.89821 0.92391 0.18731 0.18650 0.21024 1.17451 0.81424 0.79504 0.19164 0.88326 0.83737 0.78490 0.08027 0.08291 0.13184 1.17415 0.81427 0.72783 0.70257 0.91407 0.91703 0.92905 0.20697 0.19399 0.22396 0.51649 0.23355 0.51444 0.27390 0.51419 0.28927 0.51316 0.23571 0.51366 0.25161 0.51310 0.26088 0.51484 0.28417 0.50038 0.20016 0.50833 0.23061 0.51007 0.25016 0.51252 0.26621 1.7916 2.9417 2.0424 4.0043 -43.0026 -45.1241 -44.2396 -4.1631 -3.5052 -0.6434 1.1195 -1.0020 -0.1175 -4.1631 -3.5052 -0.6434 -10.2902 -0.0488 -3.9213 0.5282 3.1306 -0.0326 -1.5110 1.3762 1.8780 4.5364 -844.2671 -252.4738 -143.4380 -4.3435 -2.4478 4.4007 3.0004 3.5592 4.8718 -197.5004 -171.4067 -67.4936 -2.0364 -0.5358 3.7637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s6;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.324224 0.000000 2.856884 1.482403 0.000000 3.404586 2.497265 1.547045 0.000000 4.268814 2.468886 1.541411 2.565997 0.000000 1.270591 1.385178 2.511804 3.275463 3.741118 0.000000 2.452723 2.468658 3.871133 4.594824 4.878895 1.528020 0.000000 2.512089 2.077766 1.105960 2.162040 2.181703 2.611759 4.091123 0.000000 4.169795 3.453046 2.192982 1.105591 2.830862 4.229880 5.625789 2.506446 0.000000 4.128652 2.800594 2.200831 1.106280 2.827181 3.728677 4.807295 3.093263 1.792403 0.000000 2.889888 2.729200 2.185677 1.103127 3.516527 3.028739 4.320455 2.487915 1.790039 1.796722 0.000000 4.453327 2.725096 2.198314 3.529455 1.104794 3.872626 4.862975 2.525281 3.833679 3.850172 4.362194 0.000000 4.928005 3.428954 2.183346 2.802683 1.103994 4.613230 5.868735 2.536284 2.616793 3.153663 3.812379 1.789364 0.000000 4.879763 2.763687 2.198976 2.841297 1.108060 4.144388 5.071284 3.109554 3.213556 2.652931 3.843428 1.796263 1.782771 0.000000 3.229965 1.021617 2.161020 3.074748 2.606640 2.087323 2.599372 2.951829 4.040612 3.033399 3.453001 2.770046 3.678354 2.525506 0.000000 2.757570 3.198329 4.515247 5.415015 5.457912 2.155933 1.103643 4.521611 6.379647 5.752004 5.134669 5.252500 6.426602 5.776144 3.387145 0.000000 2.770162 3.192690 4.505860 4.912951 5.658793 2.157442 1.103827 4.743585 5.962327 5.058429 4.432852 5.787988 6.605254 5.791892 3.358541 1.775974 0.000000 3.372090 2.586314 4.068482 4.842022 4.793442 2.216821 1.104206 4.511100 5.903087 4.844471 4.765185 4.728622 5.860605 4.775427 2.266790 1.795794 1.796222 0.000000 4.5757505 1.5326199 1.3425434 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2042 LenP2D= 7503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.15D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -326.447845561369 -326.431173086458 0.016672474911 -326.602003679126 -0.170830592668 -326.564217686954 0.037785992172 -326.671801481649 -0.107583794695 -326.693230890851 -0.021429409203 -326.693432542552 -0.000201651701 -326.693474725020 -0.000042182468 -326.693476562276 -0.000001837255 -326.693534498060 -0.000057935784 -326.693534591863 -0.000000093803 -326.693534581919 0.000000009944 -326.693534602425 -0.000000020506 -326.693534606525 -0.000000004101 -326.693534606582 -0.000000000056 -326.693534606595 -0.000000000013 -326.693534606597 -0.000000000002 -326.693534607 17 3.255119066800e+02 -1.395128524714e+03 4.262900558882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10122841. IVT= 45082 IEndB= 45082 NGot= 939524096 MDV= 930326234 LenX= 930326234 LenY= 930317329 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.04850253e-01 1.15737101e+00 8.03527625e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001724414 -0.045348702 -0.032031889 -0.010509917 0.002558284 -0.003726290 0.012677206 -0.006456571 -0.003949676 0.002344583 -0.009041921 0.004480121 0.000524290 0.005724044 -0.003672597 0.003074406 0.038108285 0.026919845 -0.007450943 0.005502636 0.000310666 -0.004314383 -0.002844897 -0.004612934 0.006118797 -0.003242098 -0.001680583 0.002103572 0.003828212 0.005932393 -0.004239597 -0.003983870 -0.000487623 -0.001505621 0.004214504 -0.004915012 0.004878904 -0.002399010 -0.001023961 0.002734627 0.002855465 0.007211894 -0.000586168 0.004013843 0.002009144 -0.003573987 -0.001974878 -0.000637083 -0.003018932 0.000439649 0.007943937 -0.000981251 0.008047024 0.001929647 0.045348702 0.010860652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -326.699394401883 -326.700229937545 -0.000835535661 -326.700221805306 0.000008132239 -326.700231659258 -0.000009853952 -326.700198202775 0.000033456482 -326.700198305489 -0.000000102714 -326.700198320262 -0.000000014772 -326.700198341706 -0.000000021444 -326.700198348654 -0.000000006948 -326.700198348974 -0.000000000321 -326.700198348992 -0.000000000017 -326.700198348992 0.000000000000 -326.700198349 12 3.250510919534e+02 -1.387020490607e+03 4.225720916081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10122107. IVT= 45082 IEndB= 45082 NGot= 939524096 MDV= 930326234 LenX= 930326234 LenY= 930317329 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= 4278 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 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 -18.720073 -14.020178 -9.993606 -9.940377 -9.898699 -9.895553 -9.882382 -0.933842 -0.837476 -0.711497 -0.657828 -0.623052 -0.548798 -0.527536 -0.439018 -0.420992 -0.401489 -0.389827 -0.367432 -0.363981 -0.345558 -0.332772 -0.326216 -0.315093 -0.303044 -0.290463 -0.210032 -0.191587 -0.012414 0.055387 0.089386 0.106880 0.114888 0.119390 0.133087 0.144257 0.153107 0.160961 0.169644 0.174349 0.184417 0.186982 0.194591 0.213038 0.234670 0.254802 0.270885 0.273696 0.276835 0.293568 0.315562 0.324445 0.334780 0.357672 0.382407 0.391098 0.413130 0.437900 0.477480 0.509445 0.569022 0.613718 0.620973 0.660922 0.712566 0.775289 0.829261 0.838257 0.885486 0.905529 0.943367 0.961776 1.019689 1.041514 1.052545 1.062360 1.098555 1.104557 1.119812 1.123406 1.209532 1.241216 1.273244 1.425221 1.676003 22.398289 22.504826 22.610701 22.626387 22.634595 31.479664 41.559781 29.117995 22.045849 15.959332 15.960901 15.955426 15.956708 15.956818 2.437654 2.086120 1.490203 1.461936 1.352026 1.518765 1.517891 1.277037 1.358379 1.123810 1.033057 1.072554 1.114915 1.011900 1.898583 1.521552 1.288625 1.269338 1.412126 1.988394 2.337652 2.104107 1.216742 1.062177 1.276469 1.068340 1.118224 1.448282 1.045079 1.116297 1.025810 1.033032 1.144711 1.064134 1.163875 1.183852 1.236083 1.452984 1.378173 1.242224 1.462454 1.446175 1.605763 1.452579 1.830955 1.376364 1.489046 2.107130 2.043753 2.863097 2.469267 2.049493 3.495820 2.023875 2.379750 2.169229 2.264555 2.109841 2.712595 2.871403 2.949921 2.712067 2.967175 3.032322 3.083179 2.732829 2.784084 2.582308 2.562592 2.670431 2.637362 2.599395 2.642858 2.545391 2.611404 2.855603 3.553819 5.108952 57.407377 57.414622 57.387053 57.393660 57.376309 80.074352 105.846690 3.250510919534D+02 PT584.600S 2017-07-10T15:10:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.242738 -0.350247 -0.035895 -0.671739 -0.712112 0.224030 -0.803879 0.249955 0.211656 0.196541 0.251124 0.234728 0.226017 0.200989 0.299465 0.261065 0.239769 0.221269 0.00000 -9.89555 -9.88238 -0.93384 -0.83748 -0.71150 -0.65783 -0.62305 -0.54880 -0.52754 -0.43902 -0.42099 -0.40149 -0.38983 -0.36743 -0.36398 -0.34556 -0.33277 -0.32622 -0.31509 -0.30304 -0.29046 -0.21003 -0.19159 -0.01241 0.05539 0.08939 0.10688 0.11489 0.11939 0.13309 0.14426 0.15311 0.16096 0.16964 0.17435 0.18442 0.18698 0.19459 0.21304 0.23467 0.25480 0.27089 0.27370 0.27683 0.29357 0.31556 0.32445 0.33478 0.35767 0.38241 0.39110 0.41313 0.43790 0.47748 0.50945 0.56902 0.61372 0.62097 0.66092 0.71257 0.77529 0.82926 0.83826 0.88549 0.90553 0.94337 0.96178 1.01969 1.04151 1.05254 1.06236 1.09855 1.10456 1.11981 1.12341 1.20953 1.24122 1.27324 1.42522 1.67600 22.39829 22.50483 22.61070 22.62639 22.63459 31.47966 41.55978 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 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 -18.72007 -14.02018 -9.99361 -9.94038 -9.89870 -9.89555 -9.88238 -0.93384 -0.83748 -0.71150 -0.65783 -0.62305 -0.54880 -0.52754 -0.43902 -0.42099 -0.40149 -0.38983 -0.36743 -0.36398 -0.34556 -0.33277 -0.32622 -0.31509 -0.30304 -0.29046 -0.21003 -0.19159 -0.01241 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0.01598 0.00139 -0.01478 -0.00860 -0.01400 -0.11340 -0.00193 0.50965 0.19552 -0.04950 -0.19085 -0.07428 -1.09877 0.10899 -0.56453 0.36864 -0.55248 -1.07531 0.54499 0.53503 -0.46012 0.01693 0.50212 0.12856 -0.77620 0.04131 0.90617 -0.22516 -0.32100 -0.69063 0.22448 -0.81125 0.78537 -0.35187 0.15572 0.10746 -0.13683 -0.00068 0.66131 0.16751 -0.06606 -0.33133 0.06411 -0.00806 -0.47571 -0.99026 -0.54624 -0.25122 1.13971 0.30622 -0.50114 -0.61607 -0.38083 -0.13944 0.18061 -1.26510 -0.91045 1.46656 0.50219 -0.03863 -0.86959 -0.54236 0.19140 -0.07128 -0.03707 -0.11926 0.03548 0.00911 -0.05882 0.01287 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13252 0.85922 0.97145 0.86029 1.30903 1.03121 1.03857 0.45973 0.25932 0.35929 1.15922 0.83113 0.82976 0.69803 0.96178 1.01551 1.12165 0.10434 0.23399 0.42122 1.17438 0.81423 0.73606 0.52871 0.78611 0.87365 0.91939 0.01040 0.03691 0.13750 1.17426 0.81434 0.72732 0.67912 0.92111 0.89812 0.88551 0.22114 0.17862 0.16589 1.17425 0.81433 0.72446 0.69934 0.89977 0.89164 0.91793 0.19007 0.18797 0.21181 1.17459 0.81426 0.79544 0.22186 0.87303 0.83653 0.75902 0.06946 0.06024 0.14174 1.17420 0.81433 0.72692 0.70846 0.89959 0.90793 0.92667 0.19093 0.19424 0.22995 0.51179 0.24072 0.50995 0.28102 0.50992 0.29392 0.50888 0.23579 0.50976 0.25841 0.50934 0.26502 0.50974 0.28910 0.49712 0.20916 0.50420 0.24281 0.50433 0.24434 0.51098 0.28272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.280621 -0.376618 -0.017340 -0.665437 -0.711568 0.253834 -0.773215 0.247486 0.209032 0.196158 0.255332 0.231824 0.225640 0.201163 0.293720 0.252985 0.251326 0.206299 0.00000 6.58589595e-01 1.30718294e+00 6.32164396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6740 3.3225 1.6068 4.0526 -41.8511 -45.4157 -44.0577 -4.5562 -2.9974 -0.4107 1.9237 -1.6409 -0.2829 -4.5562 -2.9974 -0.4107 -14.1725 3.0456 -10.3364 1.1918 4.3341 -1.4172 -3.7641 0.9205 1.2489 4.2464 -861.7150 -265.3554 -144.8151 -8.7267 8.6331 1.8450 10.7334 19.0316 9.3015 -202.3620 -169.0216 -66.7289 -1.1616 2.7749 4.4168 0 -326.7001983 3.31E-9 2.705E-5 1.4302439,-1.2199422,-0.2103017,-3.3874105,-2.2285124,-0.305313 C01 [X(C5H11N1O1)] 0.6585896 1.3071829 0.6321644 @ 0.000030168 0.000034924 -0.000026009 -0.000032156 0.000012562 -0.000064146 -0.000012213 0.000009733 0.000009355 0.000007655 0.000010306 -0.000004087 -0.000003265 -0.000028822 0.000003277 0.000011154 -0.000063917 0.000059045 -0.000091262 -0.000057747 0.000007718 0.000007167 -0.000009673 0.000005941 0.000006229 -0.000004727 0.000008532 0.000001867 0.000005502 0.000003842 0.000000950 0.000001183 0.000006968 -0.000001546 -0.000000175 -0.000008879 -0.000002969 -0.000002296 -0.000008000 0.000000565 0.000003526 -0.000009220 -0.000007498 0.000004540 0.000040617 0.000001583 0.000047486 -0.000010770 0.000024266 0.000027725 0.000012694 0.000059306 0.000009873 -0.000026877 90.0596 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s6;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000136874 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 90.0596 0 1 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s6;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14022.inp" -scrdir="/scratch/" chk=000136874-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 000136874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 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 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 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 (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| 0.000180 0.000053 0.087043 0.020398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.447312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 312.6971080534 92 212 92 28 28 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s6;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.324224 0.000000 2.856884 1.482403 0.000000 3.404585 2.497266 1.547046 0.000000 4.268814 2.468886 1.541411 2.565997 0.000000 1.270591 1.385178 2.511804 3.275463 3.741118 0.000000 2.452723 2.468658 3.871133 4.594823 4.878895 1.528020 0.000000 2.512090 2.077766 1.105959 2.162040 2.181703 2.611758 4.091123 0.000000 4.169795 3.453047 2.192983 1.105592 2.830861 4.229880 5.625789 2.506446 0.000000 4.128652 2.800595 2.200832 1.106280 2.827180 3.728677 4.807296 3.093263 1.792403 0.000000 2.889888 2.729200 2.185677 1.103127 3.516526 3.028739 4.320455 2.487915 1.790039 1.796722 0.000000 4.453328 2.725096 2.198313 3.529455 1.104794 3.872627 4.862975 2.525281 3.833678 3.850172 4.362193 0.000000 4.928006 3.428954 2.183347 2.802684 1.103994 4.613231 5.868735 2.536284 2.616792 3.153663 3.812379 1.789364 0.000000 4.879763 2.763687 2.198976 2.841298 1.108059 4.144388 5.071284 3.109554 3.213556 2.652932 3.843428 1.796263 1.782771 0.000000 3.229965 1.021617 2.161020 3.074747 2.606640 2.087323 2.599372 2.951828 4.040611 3.033399 3.453001 2.770046 3.678354 2.525506 0.000000 2.757570 3.198328 4.515246 5.415014 5.457911 2.155933 1.103643 4.521611 6.379647 5.752004 5.134668 5.252500 6.426602 5.776144 3.387145 0.000000 2.770162 3.192690 4.505859 4.912951 5.658793 2.157442 1.103828 4.743585 5.962327 5.058428 4.432852 5.787988 6.605254 5.791892 3.358540 1.775975 0.000000 3.372090 2.586314 4.068482 4.842021 4.793442 2.216821 1.104205 4.511100 5.903087 4.844471 4.765184 4.728622 5.860605 4.775427 2.266791 1.795793 1.796222 0.000000 C5H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;s1s2;s6;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 4.5757498 1.5326201 1.3425434 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= 2080 NPrTT= 10333 LenC2= 2042 LenP2D= 7503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.15D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -326.460011308801 -326.388493584207 0.071517724594 -326.596438652991 -0.207945068784 -326.570478549518 0.025960103472 -326.673771765903 -0.103293216384 -326.699707797463 -0.025936031560 -326.700148821225 -0.000441023762 -326.700182360184 -0.000033538959 -326.700182675923 -0.000000315739 -326.700217931380 -0.000035255457 -326.700217904946 0.000000026434 -326.700217993748 -0.000000088802 -326.700218027400 -0.000000033652 -326.700218029232 -0.000000001831 -326.700218029261 -0.000000000030 -326.700218029265 -0.000000000004 -326.700218029263 0.000000000002 -326.700218029 17 3.250510147049e+02 -1.387020372889e+03 4.225720321014e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10122447. IVT= 45422 IEndB= 45422 NGot= 2818572288 MDV= 2809374086 LenX= 2809374086 LenY= 2809365181 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= 4278 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818572012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10119029. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.14D-15 1.75D-09 XBig12= 7.40D+01 4.73D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.14D-15 1.75D-09 XBig12= 1.38D+01 9.37D-01. 54 vectors produced by pass 2 Test12= 3.14D-15 1.75D-09 XBig12= 4.03D-02 2.94D-02. 54 vectors produced by pass 3 Test12= 3.14D-15 1.75D-09 XBig12= 1.57D-05 5.14D-04. 21 vectors produced by pass 4 Test12= 3.14D-15 1.75D-09 XBig12= 7.46D-10 3.49D-06. 3 vectors produced by pass 5 Test12= 3.14D-15 1.75D-09 XBig12= 1.87D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 240 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.707 1.191 62.287 -0.535 -4.260 53.610 110.544 10.755 109.084 -6.487 -20.648 89.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT226.900S 2017-07-10T15:10:58.000+02:00 -18.72008 -14.02018 -9.99361 -9.94038 -9.89870 -9.89556 -9.88239 -0.93384 -0.83748 -0.71150 -0.65783 -0.62305 -0.54880 -0.52754 -0.43902 -0.42100 -0.40149 -0.38983 -0.36743 -0.36398 -0.34555 -0.33277 -0.32622 -0.31509 -0.30304 -0.29046 -0.21003 -0.19159 -0.01242 0.05539 0.08938 0.10688 0.11489 0.11939 0.13308 0.14426 0.15311 0.16096 0.16965 0.17436 0.18442 0.18699 0.19459 0.21305 0.23466 0.25483 0.27089 0.27370 0.27684 0.29357 0.31557 0.32444 0.33478 0.35763 0.38239 0.39110 0.41312 0.43790 0.47750 0.50944 0.56901 0.61371 0.62098 0.66092 0.71255 0.77529 0.82927 0.83824 0.88548 0.90553 0.94336 0.96176 1.01969 1.04152 1.05255 1.06237 1.09856 1.10455 1.11982 1.12340 1.20952 1.24123 1.27323 1.42520 1.67600 22.39828 22.50482 22.61070 22.62638 22.63459 31.47966 41.55978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.280596 -0.376504 -0.017709 -0.665331 -0.711333 0.253737 -0.773190 0.247523 0.209051 0.196166 0.255304 0.231794 0.225623 0.201151 0.293718 0.252979 0.251321 0.206296 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N C C C C C -0.280596 -0.082786 0.229815 -0.004810 -0.052765 0.253737 -0.062594 0.00000 -6.02506568e-01 -1.24542161e+00 7.92284420e-01 7.87067558e+01 1.19101265e+00 6.22873035e+01 -5.35491287e-01 -4.25954555e+00 5.36099769e+01 -8.5507 -0.0011 -0.0007 -0.0007 5.6683 13.6972 43.0437 85.6190 123.2735 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 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 41.6103 85.5741 123.2700 177.8829 212.1255 250.8727 303.2180 390.7155 413.8219 464.5642 520.0789 587.7231 609.4873 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