Gaussian 09 GINC-KIMIK2131 CBGUSER 000074496 EM64L-G09RevD.01 6-Jun-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 102.0703 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19ON2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2845.inp" -scrdir="/scratch/" chk=000074496.chk nprocshared=8 mem=31GB #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 000074496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 4 7 3 7 4 5 6 9 10 11 12 13 14 15 16 8 17 18 19 1.4221 1.3517 1.4767 1.2947 1.5248 1.525 1.5317 1.0946 1.0959 1.0952 1.096 1.096 1.0961 1.096 1.0954 1.4841 1.0931 1.0933 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 2 2 2 4 4 5 1 1 1 3 3 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 7 7 7 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 7 4 5 6 5 6 6 3 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 8 8 17 18 19 18 19 19 104.2296 103.3202 104.2631 109.496 108.2396 112.1505 111.8693 110.5522 104.1143 109.7537 108.0416 113.1375 113.1135 108.4789 111.1817 111.0861 111.1899 108.1335 108.0539 107.0259 111.4083 111.0087 111.1052 107.1642 107.9198 108.0631 119.8721 114.9112 125.2164 109.5743 110.1832 109.547 108.9455 109.6003 108.9738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 7 7 7 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 2 2 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 7 7 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 3 9 10 2 8 4 5 6 1 8 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 -17.9452 -139.3312 102.5593 9.7962 -169.9987 -14.7082 -134.8867 104.5302 3.7614 -176.4662 20.3781 139.4842 -96.6573 138.7558 -102.1382 21.7204 -96.367 22.7391 146.5976 177.8651 -61.6603 57.4214 62.6315 -176.894 -57.8123 -62.9693 57.5052 176.5869 -58.9402 60.4083 -179.3099 55.3775 174.726 -64.9921 -178.8633 -59.5148 60.767 -59.203 -179.0599 61.0655 121.0147 1.1578 -118.7169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 114 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2446 LenP2D= 9103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.62D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00378 0.00410 0.00942 0.01626 0.02284 0.04257 0.04832 0.05542 0.05567 0.05632 0.05652 0.05716 0.05989 0.07510 0.07528 0.08376 0.10861 0.11540 0.13435 0.15070 0.15979 0.15988 0.15999 0.16002 0.16019 0.16100 0.16195 0.16304 0.18293 0.19446 0.27416 0.29138 0.29512 0.30281 0.32229 0.34031 0.34123 0.34130 0.34135 0.34196 0.34210 0.34250 0.34373 0.34400 0.34479 0.34510 0.35975 0.41898 0.46340 0.66500 RFO step: Lambda=-1.70499046D-07. 1 2 0.00058405 0.00000031 0.00000882 0.00000882 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.83049 2.69401 2.86188 2.46115 2.97923 2.91752 2.91821 2.08479 2.08531 2.09041 2.08549 2.08747 2.08759 2.08557 2.09051 2.82811 2.08677 2.07781 2.08695 1.83529 1.88710 1.81697 1.89822 1.89585 1.95394 1.95415 1.93918 1.83305 1.87576 1.87552 1.97540 1.97328 1.92324 1.93199 1.92097 1.93421 1.89451 1.89549 1.88551 1.93430 1.92049 1.93324 1.88509 1.89549 1.89401 2.05226 1.99847 2.23246 1.92757 1.91304 1.92786 1.91129 1.87328 1.91036 -0.01279 -2.12088 2.09271 0.00706 -3.13377 -0.01048 -2.09615 2.07430 0.00255 -3.13992 0.01413 2.05522 -2.02557 2.06157 -2.18052 0.02187 -2.03061 0.01048 2.21288 -3.13710 -1.04274 1.04183 1.14802 -3.04081 -0.95624 -1.05118 1.04317 3.12775 -1.05134 1.03246 3.12669 0.94543 3.02923 -1.15973 -3.13867 -1.05487 1.03936 -1.02171 -3.12900 1.04787 2.12074 0.01344 -2.09287 0.00019 -0.00007 0.00013 0.00004 -0.00011 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00016 -0.00011 0.00043 -0.00003 -0.00005 -0.00019 -0.00005 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00008 -0.00016 0.00010 -0.00019 -0.00007 0.00001 -0.00010 0.00024 -0.00002 -0.00009 -0.00001 -0.00012 -0.00003 0.00026 0.00011 -0.00018 0.00002 0.00000 0.00005 0.00001 -0.00013 -0.00003 0.00005 0.00004 0.00007 0.00000 0.00015 0.00020 -0.00035 0.00005 -0.00010 0.00009 0.00003 -0.00012 0.00004 0.00047 0.00067 0.00042 -0.00026 -0.00033 0.00036 0.00039 0.00025 -0.00008 0.00000 -0.00051 -0.00069 -0.00046 -0.00067 -0.00085 -0.00063 -0.00043 -0.00061 -0.00038 0.00088 0.00083 0.00074 0.00087 0.00083 0.00073 0.00082 0.00077 0.00068 0.00013 0.00008 0.00009 0.00014 0.00010 0.00011 0.00026 0.00021 0.00022 -0.00022 -0.00022 -0.00027 -0.00030 -0.00030 -0.00035 0.00041 -0.00024 0.00028 0.00017 -0.00024 0.00006 0.00001 -0.00003 -0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00011 0.00001 -0.00001 -0.00004 -0.00018 -0.00007 -0.00007 -0.00019 -0.00007 0.00022 0.00014 -0.00005 0.00016 -0.00011 -0.00029 0.00008 0.00026 -0.00013 0.00017 0.00013 0.00003 -0.00010 -0.00012 -0.00011 0.00015 0.00000 0.00002 -0.00008 -0.00006 -0.00005 0.00017 -0.00012 -0.00006 0.00013 -0.00002 -0.00014 -0.00008 0.00007 0.00004 0.00013 0.00001 0.00037 0.00027 -0.00059 0.00058 0.00046 0.00067 -0.00057 0.00043 -0.00042 -0.00041 -0.00030 -0.00058 -0.00057 -0.00046 -0.00036 -0.00035 -0.00025 -0.00001 0.00005 0.00001 0.00007 0.00013 0.00009 -0.00025 -0.00018 -0.00022 0.00006 0.00006 0.00001 0.00000 0.00000 -0.00004 0.00037 0.00036 0.00032 -0.00048 -0.00046 -0.00041 -0.00145 -0.00143 -0.00138 0.00057 -0.00034 0.00070 0.00016 -0.00030 -0.00013 -0.00005 -0.00004 -0.00009 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00010 0.00003 -0.00001 -0.00003 -0.00013 -0.00026 0.00000 -0.00037 -0.00013 0.00024 0.00004 0.00018 0.00009 -0.00018 -0.00029 -0.00004 0.00024 0.00012 0.00027 -0.00004 0.00004 -0.00010 -0.00008 -0.00011 0.00002 -0.00003 0.00007 -0.00003 0.00002 -0.00005 0.00031 0.00009 -0.00041 0.00019 -0.00012 -0.00005 -0.00005 -0.00005 0.00009 0.00060 0.00068 0.00078 0.00001 -0.00092 0.00095 0.00085 0.00093 -0.00064 0.00043 -0.00092 -0.00110 -0.00076 -0.00125 -0.00142 -0.00108 -0.00079 -0.00096 -0.00062 0.00086 0.00088 0.00075 0.00095 0.00097 0.00083 0.00057 0.00059 0.00046 0.00020 0.00015 0.00011 0.00014 0.00009 0.00006 0.00063 0.00058 0.00054 -0.00070 -0.00068 -0.00068 -0.00175 -0.00173 -0.00172 2.83106 2.69367 2.86259 2.46131 2.97893 2.91740 2.91816 2.08476 2.08522 2.09040 2.08551 2.08747 2.08756 2.08557 2.09051 2.82821 2.08681 2.07780 2.08692 1.83516 1.88683 1.81697 1.89785 1.89572 1.95418 1.95418 1.93937 1.83314 1.87558 1.87523 1.97536 1.97352 1.92337 1.93226 1.92093 1.93425 1.89441 1.89541 1.88541 1.93432 1.92046 1.93331 1.88506 1.89551 1.89396 2.05257 1.99856 2.23205 1.92776 1.91291 1.92781 1.91124 1.87323 1.91044 -0.01220 -2.12019 2.09349 0.00707 -3.13469 -0.00953 -2.09530 2.07523 0.00190 -3.13949 0.01321 2.05412 -2.02633 2.06033 -2.18195 0.02079 -2.03139 0.00952 2.21225 -3.13624 -1.04187 1.04257 1.14897 -3.03984 -0.95540 -1.05061 1.04377 3.12821 -1.05114 1.03261 3.12680 0.94557 3.02932 -1.15967 -3.13804 -1.05429 1.03990 -1.02242 -3.12968 1.04720 2.11899 0.01172 -2.09459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000030 0.002373 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.443674e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 4 7 3 7 4 5 6 9 10 11 12 13 14 15 16 8 17 18 19 1.4978 1.4256 1.5144 1.3024 1.5765 1.5439 1.5442 1.1032 1.1035 1.1062 1.1036 1.1046 1.1047 1.1036 1.1062 1.4966 1.1043 1.0995 1.1044 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 2 2 2 4 4 5 1 1 1 3 3 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 7 7 7 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 7 4 5 6 5 6 6 3 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 8 8 17 18 19 18 19 19 105.1543 108.1226 104.1048 108.76 108.6241 111.9523 111.9645 111.1071 105.0259 107.4732 107.4593 113.1821 113.0607 110.1936 110.6947 110.0635 110.8221 108.5473 108.6037 108.0319 110.8274 110.0361 110.7666 108.0076 108.6037 108.519 117.5856 114.5039 127.9104 110.4415 109.6089 110.4582 109.5091 107.3312 109.4553 -DE/DX = 0.0|-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 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 7 7 7 4 4 7 7 7 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 2 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 4 4 4 7 7 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 3 9 10 2 8 4 5 6 1 8 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 -0.7329 -121.5172 119.9034 0.4048 -179.5517 -0.6003 -120.1005 118.8488 0.1459 -179.9043 0.8096 117.7555 -116.0566 118.1194 -124.9347 1.2532 -116.3452 0.6007 126.7886 -179.7424 -59.7448 59.6924 65.7769 -174.2255 -54.7883 -60.2281 59.7694 179.2067 -60.2373 59.1555 179.1461 54.1691 173.5619 -66.4475 -179.8326 -60.4398 59.5508 -58.5397 -179.2786 60.0388 121.5092 0.7703 -DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19ON2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.290559 0.000000 2.324843 1.476665 0.000000 1.422117 2.369582 1.524768 0.000000 3.579427 2.451390 1.525009 2.530617 0.000000 3.212667 2.437689 1.531658 2.531944 2.512297 0.000000 1.351733 1.294678 2.176617 2.189667 3.380282 3.115294 0.000000 2.391578 2.468744 3.635427 3.574722 4.751911 4.437989 1.484079 0.000000 2.067037 3.260008 2.198760 1.094553 3.163244 2.602334 3.055855 4.374718 0.000000 2.046630 2.962297 2.199486 1.095875 2.601240 3.436058 2.789305 4.048720 1.777459 0.000000 4.114124 3.412722 2.175313 2.817695 1.095171 2.795057 4.207865 5.645487 3.121078 2.777556 0.000000 4.378436 2.729527 2.174724 3.484994 1.095973 2.750217 3.902381 5.154802 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0.02965 0.02140 0.00563 0.00251 0.00540 -0.00232 0.00308 0.00060 0.00156 0.00029 0.00014 0.00108 0.00081 0.00054 0.00361 0.00033 0.00010 -0.01228 -0.00795 -0.00121 0.01219 0.01533 -0.00552 0.00394 -0.03061 -0.03470 -0.02414 -0.00142 -0.12744 -0.04717 0.01731 0.03778 0.03054 -0.05249 -0.06014 -0.00705 0.07840 0.02986 -0.02990 0.07977 0.21455 -0.16559 -0.32666 -0.74795 -0.48491 0.30111 0.17311 -0.02892 1.13768 -0.08312 -0.19819 -0.37216 0.52161 1.33469 0.49684 -0.67443 -0.78852 0.16279 -0.26309 0.39464 -0.22265 -0.25762 0.00262 0.29259 -0.04249 0.14531 0.13041 0.12762 -0.05069 0.06935 0.23962 0.52822 0.09874 -0.28415 0.09481 0.21587 -0.18496 0.08979 0.77891 0.02183 -0.30681 0.08479 0.21523 -0.24084 -0.77554 -0.97781 0.04318 -0.03035 -0.12445 0.94188 1.29793 -1.05878 1.21708 -0.06067 -0.99349 0.06842 -0.25628 0.62429 -0.18629 0.33695 0.10102 -0.06189 -0.13074 -0.11824 -0.02965 -0.03272 -0.10464 0.03775 -0.00378 -0.01268 -0.01314 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|19 H 1S|2S 1.13229 0.85935 0.95147 0.86726 1.08502 1.09417 1.28775 0.24064 0.24076 0.44172 1.15989 0.83016 0.89136 0.80181 0.90239 1.09092 0.90456 -0.04975 0.29848 0.27980 1.17435 0.81393 0.74072 0.46187 0.86394 0.82219 0.89527 -0.01767 0.01144 0.05526 1.17432 0.81404 0.74844 0.61509 0.71192 0.95139 0.97239 0.05735 0.13221 0.22159 1.17423 0.81425 0.72826 0.68256 0.90022 0.92845 0.89700 0.18087 0.23394 0.18983 1.17423 0.81423 0.72877 0.67847 0.91607 0.93437 0.87218 0.20513 0.25195 0.14341 1.17449 0.81400 0.80123 0.23305 0.95962 0.78208 0.78940 -0.05330 0.10373 0.18586 1.17412 0.81432 0.72755 0.69554 0.87671 0.95181 0.93955 0.14864 0.22192 0.20454 0.51905 0.25041 0.52021 0.25258 0.51486 0.28157 0.51229 0.25152 0.51395 0.26167 0.51453 0.25635 0.51191 0.24883 0.51428 0.27957 0.50926 0.25383 0.50866 0.23749 0.50982 0.25399 0.6232 1.2298 -0.0655 1.3802 -44.7274 -52.8048 -48.1775 3.1151 0.1729 -0.7978 3.8425 -4.2349 0.3924 3.1151 0.1729 -0.7978 -17.2493 5.8653 -2.1570 3.4558 -4.9006 0.2430 -4.9347 2.3254 0.1083 0.2224 -780.1848 -259.4898 -227.8736 3.5953 2.7106 1.8217 -0.4662 -1.7862 -0.8586 -172.3541 -169.7860 -81.5525 0.1851 2.0932 -3.2551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19ON2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.334123 0.000000 2.439957 1.514444 0.000000 1.497831 2.437768 1.576542 0.000000 3.543681 2.486169 1.543887 2.586290 0.000000 3.527992 2.484350 1.544248 2.586774 2.546646 0.000000 1.425608 1.302384 2.284025 2.322129 3.364746 3.353021 0.000000 2.458022 2.516171 3.757256 3.718245 4.729483 4.716177 1.496573 0.000000 2.110197 3.199549 2.252097 1.103226 3.382286 2.621996 3.059828 4.365837 0.000000 2.110216 3.186300 2.250801 1.103499 2.619427 3.393077 3.048416 4.351947 1.809779 0.000000 4.139341 3.458378 2.194156 2.887690 1.106197 2.805424 4.248874 5.677701 3.451214 2.698289 0.000000 4.352801 2.727423 2.184157 3.540948 1.103596 2.790993 3.853393 5.088981 4.286786 3.704774 1.793943 0.000000 3.470568 2.738958 2.194603 2.800606 1.104644 3.511334 3.332493 4.540313 3.785032 2.537081 1.795428 1.786865 0.000000 3.441258 2.741212 2.195034 2.796536 3.511396 1.104703 3.315071 4.520789 2.542686 3.789965 3.819626 3.804054 4.362371 0.000000 4.335584 2.719881 2.184156 3.540621 2.796108 1.103636 3.836560 5.068355 3.707435 4.295667 3.163065 2.586155 3.804914 1.786671 0.000000 4.132322 3.457633 2.195427 2.894913 2.801203 1.106249 4.243162 5.670182 2.699438 3.476476 2.605350 3.147373 3.819487 1.795520 1.793699 0.000000 2.733249 3.230095 4.331256 4.083729 5.509768 5.069849 2.147909 1.104273 4.486858 4.817944 6.379839 5.924087 5.426251 4.637359 5.502568 5.999870 0.000000 3.388018 2.665844 4.123850 4.455235 4.974285 4.957856 2.133816 1.099531 5.136113 5.123825 6.009740 5.097863 4.832873 4.810350 5.072756 5.997822 1.799822 0.000000 2.744572 3.222465 4.329606 4.085129 5.081273 5.497903 2.148190 1.104367 4.832515 4.471487 6.006819 5.520423 4.655190 5.408758 5.904282 6.375612 1.779221 1.799301 0.000000 3.5707030 1.5004766 1.3988936 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= 101 101 102 102 102 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2442 LenP2D= 9020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.98D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.503003337211 -364.536569931770 -0.033566594559 -364.647997951505 -0.111428019736 -364.235015544764 0.412982406741 -364.664229817750 -0.429214272986 -364.709361485259 -0.045131667509 -364.709914030025 -0.000552544765 -364.709986063399 -0.000072033375 -364.709992257958 -0.000006194558 -364.709990410960 0.000001846998 -364.709990474447 -0.000000063488 -364.709990505124 -0.000000030676 -364.709990571296 -0.000000066173 -364.709990579309 -0.000000008013 -364.709990579486 -0.000000000177 -364.709990579506 -0.000000000020 -364.709990579503 0.000000000003 -364.709990580 17 3.636365140366e+02 -1.650442166142e+03 5.219428653610e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14801104. IVT= 51228 IEndB= 51228 NGot= 4160749568 MDV= 4146898710 LenX= 4146898710 LenY= 4146887865 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45200138e-01 4.83823770e-01 -2.57710177e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.027436647 0.036447564 0.007621730 -0.002532731 -0.008580045 0.001001382 0.033291738 -0.010882078 -0.002753147 0.033284465 0.025944357 -0.004423985 0.004285372 -0.000834887 -0.004034805 0.002440732 -0.000992136 0.005728933 -0.039610462 -0.047556187 -0.000646626 -0.000612172 -0.004107938 0.000049689 0.000788516 0.003983788 0.003430793 0.002509408 0.001180659 -0.007714227 0.006134709 0.004516265 0.000263286 0.001076708 -0.004523268 0.002391722 -0.003244098 0.000673819 -0.005022819 -0.005012888 0.002251329 0.003800491 0.000880529 -0.005131973 -0.000553883 0.005976915 0.004207763 0.000084015 -0.006338904 0.003548615 0.004213812 0.000780737 -0.003901514 0.000072093 -0.006661929 0.003755868 -0.003508454 0.047556187 0.013030545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -364.722858054527 -364.722883234228 -0.000025179701 -364.722879303399 0.000003930829 -364.722883836126 -0.000004532727 -364.722883936007 -0.000000099881 -364.722883944532 -0.000000008525 -364.722883945036 -0.000000000504 -364.722883945070 -0.000000000035 -364.722883945066 0.000000000004 -364.722883945 9 3.629402682511e+02 -1.630136260711e+03 5.123457107770e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14799349. IVT= 51228 IEndB= 51228 NGot= 4160749568 MDV= 4146898710 LenX= 4146898710 LenY= 4146887865 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= 5253 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 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 -18.788341 -13.981813 -9.982534 -9.948004 -9.945726 -9.901504 -9.886383 -9.886342 -0.977249 -0.823369 -0.731133 -0.666450 -0.622055 -0.617391 -0.519804 -0.495853 -0.430477 -0.421279 -0.408247 -0.382755 -0.375545 -0.359473 -0.357110 -0.348812 -0.335385 -0.314375 -0.307841 -0.292787 -0.281932 -0.217539 -0.207077 -0.017019 0.042747 0.085467 0.103876 0.114459 0.115840 0.117823 0.129115 0.144521 0.153289 0.156754 0.168619 0.176092 0.178380 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|19 H 1S|2S 1.13247 0.85924 0.95707 0.90222 1.04048 1.06231 1.29253 0.27015 0.27705 0.46799 1.15990 0.83020 0.88954 0.80116 0.89348 1.08835 0.90153 -0.04852 0.31624 0.28799 1.17447 0.81395 0.73961 0.49438 0.83885 0.80177 0.88794 -0.00629 0.02318 0.03656 1.17446 0.81407 0.74673 0.64870 0.67638 0.92509 0.97267 0.05973 0.13322 0.22661 1.17426 0.81427 0.72763 0.69306 0.89736 0.92421 0.88442 0.18595 0.23518 0.17774 1.17426 0.81427 0.72763 0.69293 0.90612 0.93015 0.86952 0.19971 0.24878 0.15048 1.17464 0.81405 0.80311 0.27133 0.94352 0.75529 0.77588 -0.05045 0.09470 0.19549 1.17416 0.81436 0.72630 0.71048 0.86566 0.94618 0.93744 0.13962 0.21734 0.21020 0.51569 0.25728 0.51569 0.25762 0.50979 0.28692 0.50888 0.25612 0.51051 0.26457 0.51054 0.26444 0.50883 0.25583 0.50975 0.28684 0.50434 0.25611 0.50556 0.24359 0.50433 0.25606 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.261508 -0.119861 0.195565 -0.377663 -0.714094 -0.713854 0.222441 -0.741742 0.227031 0.226694 0.203297 0.235000 0.224915 0.225010 0.235340 0.203408 0.239553 0.250855 0.239614 0.00000 2.82555622e-01 3.48179229e-01 -3.04826286e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7182 0.8850 -0.0775 1.1424 -43.7841 -52.7400 -48.4679 3.7310 -0.1882 0.7950 4.5466 -4.4093 -0.1373 3.7310 -0.1882 0.7950 -19.2058 4.1663 -2.2757 3.9382 -6.2495 0.0414 -4.0304 2.2525 0.2912 -1.6605 -805.4691 -274.2682 -235.2682 1.9915 -17.6626 -1.8564 2.8132 -18.2613 2.0345 -183.2506 -178.9736 -84.6604 1.2818 -7.0727 -3.3064 0 -364.7228839 4.854E-9 6.906E-5 3.38029,-3.2782333,-0.1020567,2.7738918,-0.1399401,0.5910647 C01 [X(C6H11N1O1)] 0.2825556 0.3481792 -0.0304826 @ -0.000241667 -0.000065930 -0.000004364 -0.000089234 -0.000145479 0.000041248 0.000092050 0.000208609 -0.000020295 0.000278665 -0.000096092 0.000031129 -0.000032874 0.000010029 0.000041605 -0.000020687 0.000004871 -0.000005721 0.000065033 0.000118612 -0.000106674 -0.000030448 -0.000005861 0.000011129 -0.000017207 -0.000008092 0.000001255 -0.000033397 0.000004239 0.000019286 0.000004990 -0.000010580 -0.000011134 0.000006480 0.000002071 -0.000008509 0.000009575 0.000002278 -0.000002953 0.000005251 -0.000008786 0.000000914 -0.000006188 -0.000001092 -0.000002318 0.000001824 -0.000006923 0.000010965 -0.000011774 -0.000016363 0.000003808 0.000000316 0.000001425 -0.000008913 0.000019292 0.000013065 0.000009540 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19ON2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000074496 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19ON2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22828.inp" -scrdir="/scratch/" chk=000074496-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 000074496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 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 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 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 (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| 0.000451 0.000105 0.024915 0.009703 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.445846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.1273681241 102 236 102 31 31 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19ON2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.334123 0.000000 2.439957 1.514443 0.000000 1.497831 2.437768 1.576542 0.000000 3.543682 2.486169 1.543887 2.586290 0.000000 3.527992 2.484350 1.544248 2.586774 2.546646 0.000000 1.425608 1.302385 2.284026 2.322130 3.364746 3.353021 0.000000 2.458023 2.516172 3.757256 3.718246 4.729484 4.716178 1.496573 0.000000 2.110197 3.199549 2.252098 1.103225 3.382286 2.621996 3.059828 4.365837 0.000000 2.110217 3.186300 2.250802 1.103499 2.619427 3.393077 3.048416 4.351947 1.809779 0.000000 4.139341 3.458377 2.194156 2.887690 1.106196 2.805424 4.248874 5.677702 3.451214 2.698289 0.000000 4.352801 2.727423 2.184158 3.540948 1.103597 2.790993 3.853393 5.088981 4.286787 3.704775 1.793943 0.000000 3.470569 2.738958 2.194603 2.800606 1.104643 3.511333 3.332494 4.540313 3.785032 2.537082 1.795428 1.786865 0.000000 3.441258 2.741212 2.195035 2.796536 3.511397 1.104704 3.315072 4.520790 2.542686 3.789966 3.819626 3.804055 4.362371 0.000000 4.335584 2.719881 2.184156 3.540621 2.796109 1.103636 3.836561 5.068355 3.707436 4.295667 3.163065 2.586155 3.804914 1.786671 0.000000 4.132321 3.457632 2.195426 2.894912 2.801202 1.106248 4.243162 5.670182 2.699438 3.476476 2.605350 3.147373 3.819487 1.795520 1.793700 0.000000 2.733249 3.230095 4.331255 4.083730 5.509768 5.069849 2.147909 1.104273 4.486857 4.817943 6.379838 5.924087 5.426251 4.637359 5.502567 5.999869 0.000000 3.388018 2.665844 4.123850 4.455235 4.974285 4.957856 2.133815 1.099531 5.136113 5.123825 6.009740 5.097863 4.832873 4.810350 5.072756 5.997821 1.799822 0.000000 2.744571 3.222465 4.329605 4.085129 5.081273 5.497902 2.148189 1.104366 4.832514 4.471486 6.006819 5.520422 4.655190 5.408757 5.904281 6.375611 1.779220 1.799300 0.000000 C6H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19ON2CCCCC3CHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 3.5707025 1.5004764 1.3988934 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= 2485 NPrTT= 12447 LenC2= 2442 LenP2D= 9020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.98D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.528455913301 -364.557811716845 -0.029355803544 -364.661805176562 -0.103993459717 -364.237181417472 0.424623759090 -364.675311957084 -0.438130539612 -364.722225980466 -0.046914023381 -364.722668764707 -0.000442784241 -364.722775246467 -0.000106481760 -364.722784614071 -0.000009367604 -364.722856775182 -0.000072161111 -364.722856779599 -0.000000004417 -364.722856863611 -0.000000084012 -364.722856917795 -0.000000054184 -364.722856928968 -0.000000011173 -364.722856929325 -0.000000000357 -364.722856929352 -0.000000000028 -364.722856929359 -0.000000000007 -364.722856929 17 3.629404006613e+02 -1.630136535863e+03 5.123459101484e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14799317. IVT= 51196 IEndB= 51196 NGot= 402653184 MDV= 388802358 LenX= 388802358 LenY= 388791513 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14797471. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.67D-15 1.67D-09 XBig12= 9.60D+01 5.00D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.67D-15 1.67D-09 XBig12= 3.60D+01 1.75D+00. 57 vectors produced by pass 2 Test12= 3.67D-15 1.67D-09 XBig12= 1.06D-01 5.96D-02. 57 vectors produced by pass 3 Test12= 3.67D-15 1.67D-09 XBig12= 3.26D-05 7.94D-04. 28 vectors produced by pass 4 Test12= 3.67D-15 1.67D-09 XBig12= 2.62D-09 7.22D-06. 3 vectors produced by pass 5 Test12= 3.67D-15 1.67D-09 XBig12= 1.56D-13 6.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 259 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.238 -0.264 68.556 0.008 -0.004 60.480 139.559 -13.182 128.388 -0.061 0.124 90.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT369.500S Tue Jun 6 15:59:31 2017 -18.78834 -13.98180 -9.98252 -9.94800 -9.94572 -9.90151 -9.88638 -9.88633 -0.97724 -0.82336 -0.73113 -0.66645 -0.62205 -0.61739 -0.51980 -0.49585 -0.43047 -0.42128 -0.40825 -0.38276 -0.37554 -0.35947 -0.35711 -0.34881 -0.33538 -0.31437 -0.30784 -0.29278 -0.28193 -0.21753 -0.20707 -0.01701 0.04277 0.08547 0.10388 0.11446 0.11584 0.11783 0.12912 0.14452 0.15329 0.15675 0.16862 0.17611 0.17837 0.18539 0.18614 0.20260 0.22666 0.23269 0.24878 0.25862 0.27518 0.28682 0.30204 0.31356 0.31523 0.34598 0.34945 0.36776 0.38015 0.42071 0.42191 0.42789 0.44064 0.46256 0.51051 0.55787 0.57090 0.58581 0.67356 0.68159 0.75898 0.81913 0.84053 0.86079 0.90075 0.93743 0.95177 0.95367 1.02560 1.05458 1.07016 1.09392 1.10718 1.11832 1.13263 1.14884 1.23450 1.26611 1.26783 1.29437 1.43937 1.71585 22.40166 22.49520 22.58847 22.62876 22.63496 22.65711 31.54070 41.51530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.261575 -0.119952 0.195636 -0.377583 -0.714095 -0.713890 0.222601 -0.741780 0.226999 0.226651 0.203297 0.235003 0.224890 0.225010 0.235334 0.203401 0.239571 0.250859 0.239622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.261575 -0.119952 0.195636 0.076067 -0.050906 -0.050144 0.222601 -0.011728 0.00000 2.88907946e-01 3.44202354e-01 -1.54949783e-03 8.92378050e+01 -2.64031841e-01 6.85564969e+01 8.24160369e-03 -4.13766465e-03 6.04798365e+01 -16.8404 -0.0005 -0.0004 0.0005 9.0680 12.2908 47.8471 110.6503 165.6940 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 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 47.7834 110.6463 165.6923 202.7280 237.7355 285.9466 319.6886 320.1160 421.1461 427.7810 578.7349 596.3194 640.4960 789.7348 819.6278 859.7329 919.3917 928.2361 946.1302 958.2408 1012.3428 1034.6634 1053.1452 1141.7911 1168.8327 1181.0956 1244.4326 1253.3818 1316.6921 1377.1947 1394.3767 1396.6001 1451.8987 1456.1337 1461.7353 1465.9539 1470.7471 1476.4932 1487.2239 1645.9640 2981.1779 2984.2869 3002.7307 3016.8327 3076.7091 3081.8641 3082.9460 3084.6075 3094.9087 3097.6294 3137.1235 3.0710 1.1076 2.2630 1.1258 1.1045 2.1867 2.2516 2.4438 2.5367 2.7996 3.7936 4.7520 4.6301 5.0695 3.5570 3.5073 1.6747 7.9934 1.2586 1.9954 1.3632 1.9125 1.5149 1.1915 2.4920 2.2934 2.8021 3.6773 1.4150 1.2195 1.2192 1.2623 1.0495 1.0450 1.0657 1.0483 1.0593 1.0741 1.0630 8.9919 1.0354 1.0361 1.0375 1.0571 1.1002 1.0995 1.1088 1.0977 1.1019 1.0993 1.0994 0.0041 0.0080 0.0366 0.0273 0.0368 0.1053 0.1356 0.1475 0.2651 0.3019 0.7486 0.9956 1.1191 1.8629 1.4079 1.5274 0.8341 4.0579 0.6638 1.0795 0.8231 1.2063 0.9899 0.9152 2.0059 1.8849 2.5567 3.4037 1.4454 1.3627 1.3966 1.4506 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