Gaussian 09 GINC-KIMIK2072 CBGUSER 000086873 EM64L-G09RevD.01 16-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:5,4,7,6,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19125.inp" -scrdir="/scratch/" chk=000086873.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 21 3 6 16 4 7 9 5 10 11 6 12 13 14 15 8 17 18 19 20 1.4209 0.9724 1.4639 1.4613 1.0209 1.5214 1.5187 1.0981 1.524 1.0947 1.0973 1.5228 1.0955 1.0953 1.0943 1.096 1.5202 1.0982 1.0978 1.0942 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 3 3 6 2 2 2 4 4 7 3 3 3 5 5 10 4 4 4 6 6 12 2 2 2 5 5 14 3 3 3 8 8 17 1 1 1 7 7 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 6 16 16 4 7 9 7 9 9 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 8 17 18 17 18 18 7 19 20 19 20 20 107.6074 105.2375 109.0994 108.6971 102.3696 111.7183 109.4938 113.237 109.8534 109.9195 104.2185 112.1117 111.5054 111.7659 109.5059 107.7432 105.3219 110.2893 111.0904 111.5429 110.6479 107.9755 104.9957 111.6206 109.8246 112.1069 110.5303 107.7717 111.776 111.1139 109.8355 109.6291 109.0206 105.2429 108.7952 108.0841 108.0766 112.2936 111.0617 108.4009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 21 21 21 6 6 6 16 16 16 3 3 3 16 16 16 2 2 2 7 7 7 9 9 9 2 2 2 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 3 3 3 17 17 17 18 18 18 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 19 20 4 7 9 4 7 9 5 14 15 5 14 15 5 10 11 5 10 11 5 10 11 8 17 18 8 17 18 8 17 18 6 12 13 6 12 13 6 12 13 2 14 15 2 14 15 2 14 15 1 19 20 1 19 20 1 19 20 61.6148 -60.5718 -177.6941 43.2168 164.692 -73.3001 -73.2656 48.2096 170.2175 -35.0861 -156.7717 83.7632 81.671 -40.0145 -159.4796 -34.0052 -155.0595 84.0335 -154.4325 84.5132 -36.3938 82.2526 -38.8017 -159.7087 66.98 -55.8424 -171.8761 -178.0612 59.1164 -56.9173 -54.7828 -177.6051 66.3611 13.0749 133.5528 -106.7622 134.3595 -105.1626 14.5224 -106.3285 14.1493 133.8343 12.7156 134.0831 -105.6583 -106.9345 14.4329 134.6916 132.8452 -105.7873 14.4713 -179.362 -59.7632 61.8028 -55.6984 63.9004 -174.5337 59.0228 178.6216 -59.8124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2697 LenP2D= 9885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.97D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00515 0.00522 0.00708 0.01397 0.02418 0.02532 0.03617 0.04092 0.04311 0.04468 0.04577 0.04914 0.05208 0.05307 0.05680 0.05965 0.06093 0.06144 0.06878 0.07055 0.07098 0.08462 0.08608 0.08854 0.09911 0.11536 0.11938 0.12333 0.13881 0.14629 0.16799 0.19806 0.21492 0.22000 0.23080 0.28067 0.29556 0.30001 0.30262 0.31406 0.33292 0.33886 0.33937 0.34056 0.34093 0.34181 0.34200 0.34252 0.34274 0.34322 0.34829 0.35166 0.35678 0.38766 0.44583 0.53127 RFO step: Lambda=-3.79831411D-07. 1 2 0.00099603 0.00000082 0.00000077 0.00000027 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 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.78672 1.87217 2.83177 2.82344 1.95552 2.95394 2.90562 2.09929 2.95103 2.08733 2.09328 2.97790 2.08718 2.08773 2.08529 2.08966 2.91231 2.10381 2.09115 2.09486 2.08473 1.89711 1.82282 1.90544 1.92201 1.83555 1.96199 1.86266 2.00401 1.89391 1.89940 1.82269 1.95646 1.90591 1.96553 1.93580 1.87751 1.82418 1.93917 1.94673 1.94667 1.93503 1.87337 1.87268 1.92556 1.89365 1.97490 1.91728 1.87862 1.97265 1.90383 1.91095 1.91632 1.89532 1.86148 1.95872 1.94451 1.81831 1.92633 1.92487 1.88714 1.10635 -1.06385 -3.09443 0.67335 2.86572 -1.33637 -1.38183 0.81055 2.89164 -0.54727 -2.70585 1.52331 1.49650 -0.66207 -2.71609 -0.53650 -2.66951 1.53486 -2.70249 1.44768 -0.63113 1.45147 -0.68154 -2.76035 1.12239 -1.01459 -3.04558 -3.06335 1.08286 -0.94814 -0.93711 -3.07409 1.17810 0.19715 2.29897 -1.89473 2.32419 -1.85717 0.23232 -1.85378 0.24804 2.33753 0.20711 2.33516 -1.84815 -1.88969 0.23835 2.33823 2.30683 -1.84831 0.25157 3.07983 -1.02311 1.06098 -1.07337 1.10688 -3.09222 0.95579 3.13604 -1.06306 0.00015 -0.00011 -0.00017 -0.00009 -0.00015 0.00002 0.00005 -0.00008 0.00005 0.00006 -0.00004 0.00006 0.00001 0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00006 0.00001 0.00000 0.00003 0.00006 -0.00002 0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00005 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00004 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00003 0.00002 0.00002 -0.00005 -0.00001 -0.00005 -0.00002 0.00002 0.00006 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00058 -0.00003 -0.00004 -0.00003 -0.00012 -0.00008 0.00023 -0.00008 -0.00028 -0.00001 -0.00014 -0.00003 -0.00009 -0.00007 -0.00006 -0.00009 -0.00005 -0.00017 -0.00011 -0.00012 -0.00015 -0.00028 0.00015 0.00021 0.00008 0.00000 -0.00019 0.00027 0.00006 0.00001 -0.00013 0.00009 -0.00029 0.00020 -0.00006 0.00009 -0.00002 0.00008 -0.00004 0.00005 -0.00010 0.00001 -0.00001 -0.00004 -0.00016 0.00018 -0.00020 0.00019 0.00005 0.00018 -0.00003 -0.00002 0.00000 -0.00012 -0.00002 0.00016 -0.00034 -0.00023 0.00036 -0.00001 0.00001 0.00060 0.00025 0.00053 -0.00038 -0.00042 -0.00051 -0.00064 -0.00068 -0.00077 0.00039 0.00076 0.00069 0.00075 0.00112 0.00105 0.00022 0.00039 0.00047 0.00042 0.00059 0.00067 0.00053 0.00070 0.00078 0.00038 0.00028 0.00033 0.00028 0.00019 0.00024 0.00025 0.00015 0.00020 0.00003 -0.00005 -0.00006 -0.00030 -0.00038 -0.00038 -0.00030 -0.00039 -0.00039 -0.00026 -0.00061 -0.00055 -0.00022 -0.00057 -0.00050 -0.00015 -0.00050 -0.00044 -0.00107 -0.00112 -0.00088 -0.00098 -0.00103 -0.00080 -0.00107 -0.00112 -0.00088 0.00036 -0.00012 -0.00049 -0.00022 -0.00027 0.00008 0.00004 -0.00017 0.00024 0.00016 -0.00005 0.00019 0.00008 0.00007 0.00013 -0.00001 -0.00025 0.00002 0.00021 0.00004 0.00010 0.00025 0.00042 0.00005 0.00048 0.00025 -0.00018 0.00023 -0.00012 0.00007 -0.00020 -0.00026 0.00037 0.00009 -0.00007 0.00027 -0.00037 0.00017 0.00022 -0.00004 -0.00007 0.00016 -0.00041 -0.00011 0.00029 0.00021 0.00005 -0.00004 -0.00038 -0.00001 -0.00005 0.00014 0.00041 -0.00038 -0.00012 -0.00056 -0.00031 0.00029 0.00027 0.00022 0.00011 0.00084 0.00114 0.00100 -0.00048 -0.00057 -0.00078 -0.00128 -0.00138 -0.00158 0.00081 0.00065 0.00082 0.00133 0.00116 0.00133 0.00020 0.00025 0.00042 0.00033 0.00037 0.00054 0.00062 0.00066 0.00084 -0.00040 -0.00088 -0.00078 -0.00030 -0.00078 -0.00069 -0.00045 -0.00093 -0.00083 0.00027 0.00041 0.00000 0.00052 0.00065 0.00025 0.00018 0.00031 -0.00009 -0.00076 -0.00044 -0.00092 -0.00109 -0.00077 -0.00125 -0.00063 -0.00031 -0.00079 -0.00103 -0.00164 -0.00119 -0.00080 -0.00142 -0.00096 -0.00094 -0.00155 -0.00110 0.00094 -0.00015 -0.00053 -0.00025 -0.00039 0.00000 0.00027 -0.00026 -0.00004 0.00016 -0.00018 0.00016 -0.00001 0.00000 0.00008 -0.00011 -0.00030 -0.00014 0.00010 -0.00008 -0.00005 -0.00003 0.00057 0.00026 0.00056 0.00025 -0.00037 0.00050 -0.00006 0.00008 -0.00033 -0.00016 0.00008 0.00029 -0.00013 0.00035 -0.00039 0.00025 0.00018 0.00001 -0.00017 0.00017 -0.00042 -0.00015 0.00014 0.00038 -0.00016 0.00015 -0.00033 0.00017 -0.00008 0.00012 0.00041 -0.00049 -0.00014 -0.00040 -0.00065 0.00006 0.00064 0.00021 0.00012 0.00144 0.00140 0.00153 -0.00086 -0.00099 -0.00129 -0.00192 -0.00206 -0.00236 0.00120 0.00141 0.00151 0.00208 0.00228 0.00238 0.00042 0.00064 0.00088 0.00075 0.00096 0.00121 0.00115 0.00137 0.00162 -0.00002 -0.00060 -0.00045 -0.00002 -0.00060 -0.00045 -0.00020 -0.00078 -0.00063 0.00031 0.00035 -0.00006 0.00023 0.00027 -0.00014 -0.00012 -0.00007 -0.00048 -0.00102 -0.00105 -0.00147 -0.00130 -0.00133 -0.00175 -0.00077 -0.00080 -0.00122 -0.00209 -0.00276 -0.00207 -0.00178 -0.00245 -0.00176 -0.00200 -0.00267 -0.00198 2.78766 1.87202 2.83124 2.82319 1.95513 2.95394 2.90589 2.09903 2.95099 2.08748 2.09310 2.97806 2.08717 2.08773 2.08537 2.08955 2.91201 2.10366 2.09125 2.09478 2.08468 1.89708 1.82339 1.90570 1.92257 1.83580 1.96162 1.86316 2.00395 1.89399 1.89907 1.82253 1.95654 1.90621 1.96540 1.93615 1.87712 1.82443 1.93935 1.94674 1.94651 1.93520 1.87295 1.87253 1.92569 1.89404 1.97474 1.91744 1.87829 1.97282 1.90375 1.91107 1.91673 1.89483 1.86134 1.95832 1.94386 1.81837 1.92697 1.92508 1.88726 1.10779 -1.06246 -3.09291 0.67249 2.86473 -1.33766 -1.38375 0.80849 2.88928 -0.54607 -2.70444 1.52482 1.49858 -0.65979 -2.71371 -0.53608 -2.66888 1.53574 -2.70175 1.44864 -0.62992 1.45262 -0.68017 -2.75874 1.12237 -1.01518 -3.04603 -3.06337 1.08226 -0.94859 -0.93732 -3.07487 1.17747 0.19745 2.29932 -1.89479 2.32442 -1.85690 0.23218 -1.85389 0.24797 2.33705 0.20609 2.33411 -1.84962 -1.89099 0.23702 2.33648 2.30606 -1.84912 0.25034 3.07774 -1.02587 1.05892 -1.07515 1.10443 -3.09397 0.95378 3.13337 -1.06503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000038 0.003445 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.572668e-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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 21 3 6 16 4 7 9 5 10 11 6 12 13 14 15 8 17 18 19 20 1.4747 0.9907 1.4985 1.4941 1.0348 1.5632 1.5376 1.1109 1.5616 1.1046 1.1077 1.5758 1.1045 1.1048 1.1035 1.1058 1.5411 1.1133 1.1066 1.1086 1.1032 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 3 3 6 2 2 2 4 4 7 3 3 3 5 5 10 4 4 4 6 6 12 2 2 2 5 5 14 3 3 3 8 8 17 1 1 1 7 7 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 6 16 16 4 7 9 7 9 9 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 8 17 18 17 18 18 7 19 20 19 20 20 108.6963 104.44 109.1736 110.123 105.1694 112.4139 106.7228 114.8216 108.5129 108.8278 104.4325 112.0967 109.2008 112.6167 110.9131 107.5735 104.5176 111.1064 111.5394 111.5362 110.8691 107.3363 107.2965 110.3262 108.4984 113.1532 109.8523 107.6369 113.0247 109.0814 109.4896 109.7972 108.5937 106.6548 112.2264 111.4123 104.1814 110.3706 110.2867 108.1252 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 21 21 21 6 6 6 16 16 16 3 3 3 16 16 16 2 2 2 7 7 7 9 9 9 2 2 2 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 3 3 3 17 17 17 18 18 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 19 20 4 7 9 4 7 9 5 14 15 5 14 15 5 10 11 5 10 11 5 10 11 8 17 18 8 17 18 8 17 18 6 12 13 6 12 13 6 12 13 2 14 15 2 14 15 2 14 15 1 19 20 1 19 20 1 19 63.3891 -60.9543 -177.298 38.5802 164.1939 -76.5683 -79.1729 46.4409 165.6786 -31.3565 -155.0336 87.2794 85.7434 -37.9338 -155.6207 -30.7394 -152.9519 87.9409 -154.8415 82.9459 -36.1613 83.1632 -39.0494 -158.1566 64.3082 -58.1316 -174.499 -175.5172 62.043 -54.3243 -53.6927 -176.1325 67.5001 11.2956 131.7211 -108.5601 133.1664 -106.4081 13.3107 -106.2136 14.2119 133.9307 11.8667 133.7946 -105.891 -108.2714 13.6565 133.9709 132.1715 -105.9006 14.4137 176.4611 -58.6197 60.7898 -61.4995 63.4196 -177.1709 54.7627 179.6818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:5,4,7,6,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.304287 0.000000 3.748464 1.463861 0.000000 4.930427 2.326305 1.521392 0.000000 6.077212 2.367638 2.403352 1.523974 0.000000 5.718267 1.461257 2.324339 2.422367 1.522797 0.000000 2.392058 2.468716 1.518672 2.538532 3.751464 3.690942 0.000000 1.420904 3.037769 2.516031 3.884602 4.880070 4.412565 1.520221 0.000000 4.038448 2.102755 1.098108 2.157598 2.825688 2.669069 2.156051 2.722789 0.000000 5.322604 3.279090 2.183337 1.094745 2.181346 3.273880 3.019871 4.350690 2.404616 0.000000 4.945032 2.790819 2.177799 1.097338 2.154862 3.055791 2.657202 4.129146 3.059660 1.770540 0.000000 6.707687 3.028701 3.241332 2.163436 1.095500 2.178111 4.396607 5.614587 3.842690 2.823322 2.284423 0.000000 6.798799 3.200210 3.056301 2.173359 1.095304 2.166772 4.478281 5.552760 3.121796 2.338304 2.966044 1.772122 0.000000 6.394990 2.123914 3.275545 3.274827 2.184154 1.094262 4.491518 5.153566 3.728216 4.192134 3.667361 2.350788 2.833733 0.000000 6.100746 2.103021 2.767595 3.059984 2.165797 1.095973 4.205722 4.709423 2.666470 3.674165 3.903683 2.982652 2.307896 1.769370 0.000000 4.290025 1.020881 2.040359 2.612286 2.729492 2.033197 2.583827 3.246413 2.941894 3.674224 2.661255 3.052951 3.738433 2.294931 2.920971 0.000000 2.611369 2.714087 2.171182 2.802933 3.954942 3.942601 1.098218 2.153798 3.076650 3.453529 2.491210 4.346561 4.846778 4.542012 4.676340 2.392263 0.000000 2.627800 3.408092 2.154730 2.766195 4.196629 4.447767 1.097768 2.145682 2.531564 2.857448 2.844308 4.840720 4.775521 5.329125 4.903278 3.571385 1.745023 0.000000 2.044886 2.751404 2.796338 4.228964 4.941947 4.166000 2.184145 1.094229 3.074890 4.889272 4.475200 5.627042 5.683591 4.737243 4.456840 2.885076 2.546192 3.075916 0.000000 2.044934 3.471389 2.793923 4.199836 5.149560 4.679569 2.169020 1.094419 2.548837 4.472937 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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 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|20 H 1S|2S|21 H 1S|2S 1.13227 0.85956 0.94349 0.88780 1.11436 1.33381 1.02182 0.37921 0.52164 0.22565 1.15940 0.83088 0.84388 0.75392 0.96939 1.10696 0.96942 0.14848 0.34782 0.11178 1.17432 0.81410 0.73420 0.53377 0.89047 0.80872 0.91703 0.01880 0.04342 0.17415 1.17427 0.81415 0.72837 0.58960 0.86127 0.90516 0.91935 0.06747 0.16876 0.27398 1.17426 0.81420 0.72799 0.57888 0.89713 0.86114 0.92893 0.14196 0.07205 0.24105 1.17428 0.81422 0.73495 0.60463 0.80398 0.90474 0.95130 0.07791 0.12788 0.29449 1.17425 0.81413 0.72960 0.60168 0.88015 0.90942 0.89944 0.09306 0.18100 0.18665 1.17434 0.81421 0.74527 0.58421 0.74794 0.92930 0.93916 0.04894 0.13983 0.21635 0.52238 0.24171 0.51938 0.25566 0.51957 0.25598 0.52027 0.26051 0.51980 0.25268 0.52101 0.24870 0.52151 0.25562 0.51408 0.25097 0.51854 0.29493 0.51501 0.24745 0.52115 0.25964 0.52126 0.26435 0.50100 0.16904 2.5105 -0.7874 1.6175 3.0885 -59.8438 -53.5026 -44.4727 -0.3135 -3.8996 1.1966 -7.2374 -0.8963 8.1336 -0.3135 -3.8996 1.1966 49.5611 -3.1081 1.5207 -1.5679 8.0276 15.9254 -9.2404 2.3989 -0.0132 0.8724 -1544.1352 -280.8232 -101.9392 3.6743 -56.6800 4.0142 6.3605 -5.0017 1.8729 -264.6820 -195.9775 -60.2014 2.6454 1.8220 1.3544 0 0 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:5,4,7,6,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.462939 0.000000 3.874783 1.498507 0.000000 5.112420 2.432052 1.563159 0.000000 6.291526 2.472983 2.469603 1.561619 0.000000 5.900171 1.494101 2.365265 2.481064 1.575837 0.000000 2.503812 2.523245 1.537585 2.612580 3.847614 3.756379 0.000000 1.474671 3.095265 2.567662 3.982169 5.004746 4.503755 1.541129 0.000000 4.117489 2.106563 1.110895 2.186389 2.886356 2.703628 2.168120 2.756008 0.000000 5.467407 3.375853 2.227673 1.104565 2.232801 3.341595 3.087108 4.430080 2.432689 0.000000 5.119586 2.908236 2.193045 1.107718 2.213736 3.132339 2.702696 4.203753 3.073920 1.784923 0.000000 6.946681 3.145245 3.308640 2.213763 1.104488 2.231813 4.501812 5.748203 3.908027 2.894638 2.368569 0.000000 7.011413 3.302045 3.145262 2.219462 1.104781 2.223551 4.591256 5.690003 3.209934 2.403759 3.030544 1.779785 0.000000 6.576133 2.143699 3.311599 3.347178 2.251313 1.103490 4.549414 5.232713 3.762948 4.279461 3.764131 2.427370 2.905985 0.000000 6.271076 2.122152 2.825494 3.117220 2.211242 1.105799 4.280166 4.808717 2.716926 3.736514 3.977694 3.029128 2.359305 1.783229 0.000000 4.435814 1.034818 2.082056 2.779990 2.892563 2.089745 2.634376 3.266159 2.959638 3.836097 2.858579 3.242841 3.894541 2.327455 2.957058 0.000000 2.779699 2.757216 2.173195 2.874413 4.035775 3.986085 1.113287 2.185563 3.086710 3.531940 2.543889 4.437724 4.945444 4.573806 4.731065 2.432360 0.000000 2.706043 3.467777 2.173488 2.818458 4.280108 4.512025 1.106589 2.164986 2.546734 2.906623 2.860424 4.934805 4.880017 5.390963 4.976796 3.644003 1.780481 0.000000 2.144098 2.763868 2.818465 4.307332 5.040409 4.223639 2.189369 1.108551 3.081447 4.952913 4.541486 5.734842 5.791721 4.779957 4.523235 2.837849 2.551816 3.091542 0.000000 2.046660 3.498896 2.831915 4.269093 5.246963 4.746476 2.184275 1.103192 2.565473 4.522064 4.716400 6.131793 5.746286 5.590354 4.811060 3.943825 3.102623 2.509528 1.790759 0.000000 0.990707 4.586102 4.147964 5.265050 6.423490 6.046401 2.712585 2.023064 4.618210 5.736103 5.078790 6.941420 7.253413 6.602793 6.563933 4.331252 2.572037 3.018468 2.414936 2.878162 0.000000 5.3249606 0.9362900 0.8413027 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2686 LenP2D= 9787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.31D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.683369637068 -365.737353031562 -0.053983394495 -365.884413956515 -0.147060924953 -365.887381256219 -0.002967299703 -365.889775524435 -0.002394268217 -365.889796452383 -0.000020927948 -365.889801843665 -0.000005391281 -365.889933168105 -0.000131324441 -365.889933236401 -0.000000068295 -365.889933289298 -0.000000052897 -365.889933308183 -0.000000018885 -365.889933308854 -0.000000000671 -365.889933308876 -0.000000000022 -365.889933308881 -0.000000000005 -365.889933309 14 3.647629119734e+02 -1.654454963455e+03 5.231813379719e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17098791. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.87720781e-01 -3.09777250e-01 6.36382834e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037077968 -0.009303459 -0.007501790 -0.013001648 0.030081275 -0.001801330 -0.007147452 -0.008536404 0.011977825 0.005192552 -0.021690120 -0.005944772 0.024378970 -0.014108106 -0.002181679 0.006083597 0.012442937 -0.000886415 0.003557062 0.002018327 -0.011371608 0.011668327 0.004397902 0.000140810 -0.000358856 0.002512283 -0.006542986 0.000142285 -0.007280026 -0.002503085 -0.006019271 -0.002147801 0.004613273 0.005686197 -0.001233748 0.003194616 0.006026676 -0.002845867 -0.003141221 0.000744225 0.005922394 0.002973622 0.000227526 0.003738852 -0.005512889 -0.005625151 0.001665493 0.009725043 0.003270200 0.001694825 0.009246167 -0.002389490 -0.004488937 -0.003612003 0.010637074 0.008946455 -0.001199655 -0.002612953 -0.001033324 -0.005105756 -0.003381901 -0.000752951 0.015433835 0.037077968 0.009587468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -365.902395078090 -365.902410174583 -0.000015096493 -365.902408959427 0.000001215155 -365.902411443139 -0.000002483711 -365.902411460225 -0.000000017086 -365.902411463110 -0.000000002885 -365.902411463217 -0.000000000107 -365.902411463225 -0.000000000007 -365.902411463224 0.000000000000 -365.902411463 9 3.640395290193e+02 -1.634810249510e+03 5.138526255026e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17097102. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 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 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 -18.750248 -13.979088 -9.933122 -9.925567 -9.915161 -9.896766 -9.892725 -9.892396 -0.914958 -0.834824 -0.700640 -0.681415 -0.627436 -0.560203 -0.530295 -0.514858 -0.440445 -0.434050 -0.421977 -0.401304 -0.379372 -0.370320 -0.353748 -0.325734 -0.312565 -0.305429 -0.300918 -0.294568 -0.277818 -0.262499 -0.210078 -0.174736 0.042916 0.060179 0.087509 0.097984 0.109022 0.115941 0.117040 0.130555 0.133508 0.153453 0.157407 0.163070 0.171902 0.191525 0.199022 0.205313 0.218954 0.233311 0.244617 0.259983 0.270406 0.278096 0.283111 0.289423 0.323409 0.326181 0.331214 0.351277 0.360866 0.390016 0.397724 0.407052 0.423810 0.438897 0.446209 0.464515 0.506902 0.515051 0.556805 0.585294 0.673650 0.717621 0.737837 0.798642 0.839151 0.854323 0.898283 0.928886 0.950108 0.972751 0.984797 1.002441 1.023152 1.036521 1.046736 1.105090 1.109807 1.125752 1.140908 1.190511 1.194174 1.228941 1.365480 1.475732 1.545791 1.651246 22.457076 22.549302 22.599913 22.612968 22.662751 22.681694 31.516245 41.491346 29.119196 22.048967 15.959953 15.959376 15.958920 15.956670 15.958591 15.957471 2.544475 1.640165 1.492462 1.504721 1.554432 1.528792 1.306250 1.336524 1.391038 1.178762 1.077126 1.123779 1.180004 1.200969 1.341884 1.316095 1.438726 1.299594 1.361793 1.262280 1.144188 1.924161 2.214999 1.737401 1.394392 1.160500 1.159832 1.194330 1.213854 1.134643 1.355219 1.435236 1.169797 1.424948 1.182593 1.455594 1.338835 1.461666 1.274391 1.410168 1.414658 1.454728 1.476449 1.236950 1.284367 1.378743 1.320858 1.328124 1.335726 1.456501 1.710903 1.802959 1.938333 1.468039 2.457696 1.624764 2.143594 2.100427 2.380564 2.530304 2.118632 2.002900 1.811353 1.965809 2.410688 2.496009 2.381239 2.665278 2.624256 3.089019 2.839465 3.008898 3.053024 2.974389 2.959652 2.628699 2.858924 2.978198 2.591504 2.568496 2.633594 2.580541 2.579135 2.666922 2.749634 2.730034 2.990681 3.220928 3.448615 4.620138 57.414587 57.410614 57.407620 57.392140 57.381147 57.372842 80.073552 105.851525 3.640395290193D+02 PT322.500S 2017-06-16T18:37:29.000+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 O N C C C C C C H H H H H H H H H H H H H -0.419603 -0.241922 -0.108972 -0.502372 -0.437599 -0.488387 -0.469381 -0.339561 0.235908 0.224967 0.224444 0.219220 0.227523 0.230291 0.222871 0.234943 0.186530 0.237534 0.219213 0.214389 0.329963 0.00000 -9.89677 -9.89273 -9.89240 -0.91496 -0.83482 -0.70064 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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 20 H 1S 2S 21 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 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|20 H 1S|2S|21 H 1S|2S 1.13238 0.85948 0.94854 0.90530 1.07127 1.32853 1.03032 0.37804 0.53222 0.25267 1.15951 0.83080 0.84806 0.78183 0.94779 1.07531 0.97897 0.15877 0.34544 0.14352 1.17442 0.81411 0.73282 0.55716 0.87210 0.79017 0.91040 0.02064 0.04389 0.17526 1.17434 0.81420 0.72642 0.61754 0.84246 0.89069 0.91445 0.07678 0.16432 0.25280 1.17434 0.81425 0.72628 0.61219 0.88189 0.84020 0.92263 0.14538 0.08471 0.22145 1.17437 0.81423 0.73419 0.62727 0.78509 0.88745 0.94382 0.07776 0.13890 0.28146 1.17430 0.81417 0.72722 0.61740 0.86669 0.90349 0.89508 0.08381 0.18051 0.18108 1.17443 0.81423 0.74332 0.60527 0.72436 0.91658 0.93441 0.04565 0.14922 0.21649 0.51729 0.26670 0.51466 0.26424 0.51480 0.27237 0.51575 0.26995 0.51536 0.26304 0.51684 0.25846 0.51699 0.26178 0.50717 0.25859 0.51207 0.30837 0.51090 0.25972 0.51379 0.27250 0.51684 0.27026 0.49203 0.18028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.438744 -0.270021 -0.090958 -0.473990 -0.423314 -0.464539 -0.443741 -0.323965 0.216008 0.221104 0.212835 0.214305 0.221601 0.224704 0.221230 0.234242 0.179567 0.229377 0.213703 0.212903 0.327693 0.00000 9.67783878e-01 -3.04572899e-01 7.07390159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4599 -0.7741 1.7980 3.1437 -59.1115 -53.3730 -45.0755 -0.2406 -4.8479 1.4949 -6.5915 -0.8530 7.4445 -0.2406 -4.8479 1.4949 48.2770 -2.8947 1.2778 -1.0669 7.1063 20.3583 -9.0559 2.6042 0.5483 1.1918 -1604.7877 -294.1472 -101.5528 7.0172 -80.3673 6.4838 7.5737 -4.4081 1.6195 -281.2225 -207.9919 -61.6906 2.0410 1.8370 2.1254 0 -365.9024115 3.558E-9 8.015E-5 -4.9006109,-0.6341997,5.5348106,-0.1788836,-3.6043264,1.1114355 C01 [X(C6H13N1O1)] 0.9677839 -0.3045729 0.7073902 @ -0.000113818 -0.000069539 0.000178757 0.000052676 -0.000233297 0.000080284 0.000174153 0.000245079 -0.000028583 -0.000081852 -0.000003478 0.000072806 -0.000048537 0.000023694 -0.000021933 -0.000165815 0.000058499 -0.000011992 -0.000052532 0.000109428 0.000057499 0.000210303 -0.000000522 -0.000096595 -0.000035937 -0.000052052 0.000079424 0.000031056 -0.000080843 0.000010574 -0.000007298 -0.000026610 -0.000053066 0.000050766 0.000002770 -0.000017565 0.000032576 -0.000034997 0.000019087 0.000039506 0.000033091 -0.000012797 0.000037290 0.000021988 0.000032691 -0.000022269 0.000027652 -0.000157895 0.000021388 -0.000026999 -0.000026101 -0.000058080 -0.000044071 0.000000964 -0.000047699 0.000016059 0.000007189 0.000000813 0.000011429 -0.000001512 -0.000016691 0.000022717 -0.000111235 102.0703 AuxInfo=1/0/N:5,4,7,6,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000086873 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:5,4,7,6,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16145.inp" -scrdir="/scratch/" chk=000086873-Freq.chk nprocshared=4 mem=7GB #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 000086873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000233 0.000079 0.024248 0.008209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.620771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 391.0156749721 106 244 106 32 32 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 21 21 21 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 0 102.0703 AuxInfo=1/0/N:5,4,7,6,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.462939 0.000000 3.874783 1.498507 0.000000 5.112420 2.432052 1.563159 0.000000 6.291526 2.472982 2.469603 1.561619 0.000000 5.900171 1.494101 2.365265 2.481064 1.575836 0.000000 2.503813 2.523245 1.537585 2.612579 3.847614 3.756379 0.000000 1.474671 3.095265 2.567663 3.982169 5.004746 4.503756 1.541130 0.000000 4.117489 2.106563 1.110895 2.186389 2.886356 2.703628 2.168120 2.756009 0.000000 5.467406 3.375853 2.227673 1.104565 2.232801 3.341595 3.087107 4.430081 2.432689 0.000000 5.119586 2.908236 2.193045 1.107719 2.213736 3.132339 2.702696 4.203754 3.073920 1.784924 0.000000 6.946681 3.145245 3.308640 2.213763 1.104489 2.231813 4.501811 5.748203 3.908027 2.894638 2.368569 0.000000 7.011413 3.302045 3.145263 2.219463 1.104781 2.223550 4.591256 5.690004 3.209934 2.403759 3.030545 1.779786 0.000000 6.576133 2.143699 3.311599 3.347178 2.251313 1.103491 4.549414 5.232714 3.762948 4.279462 3.764131 2.427370 2.905985 0.000000 6.271077 2.122152 2.825494 3.117221 2.211242 1.105800 4.280166 4.808718 2.716926 3.736514 3.977695 3.029128 2.359305 1.783230 0.000000 4.435814 1.034819 2.082057 2.779990 2.892563 2.089745 2.634376 3.266160 2.959639 3.836097 2.858579 3.242841 3.894541 2.327455 2.957059 0.000000 2.779699 2.757215 2.173194 2.874412 4.035775 3.986085 1.113287 2.185563 3.086710 3.531939 2.543888 4.437724 4.945443 4.573805 4.731065 2.432360 0.000000 2.706043 3.467777 2.173488 2.818458 4.280108 4.512026 1.106589 2.164987 2.546734 2.906623 2.860424 4.934805 4.880018 5.390964 4.976797 3.644003 1.780480 0.000000 2.144098 2.763868 2.818465 4.307331 5.040409 4.223639 2.189369 1.108551 3.081447 4.952913 4.541486 5.734842 5.791721 4.779957 4.523236 2.837849 2.551816 3.091542 0.000000 2.046660 3.498896 2.831915 4.269093 5.246963 4.746476 2.184276 1.103192 2.565473 4.522064 4.716400 6.131793 5.746286 5.590354 4.811060 3.943826 3.102623 2.509528 1.790760 0.000000 0.990708 4.586102 4.147963 5.265049 6.423490 6.046401 2.712585 2.023064 4.618211 5.736103 5.078790 6.941420 7.253413 6.602793 6.563933 4.331252 2.572038 3.018468 2.414936 2.878162 0.000000 C6H13NO 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 0 102.0703 AuxInfo=1/0/N:5,4,7,6,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 5.3249612 0.9362899 0.8413027 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= 2775 NPrTT= 13737 LenC2= 2686 LenP2D= 9787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.31D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.719006918549 -365.765725692235 -0.046718773685 -365.895846078108 -0.130120385873 -365.899394529510 -0.003548451402 -365.902318951165 -0.002924421654 -365.902344508985 -0.000025557821 -365.902351446729 -0.000006937744 -365.902412497698 -0.000061050968 -365.902412521016 -0.000000023318 -365.902412581862 -0.000000060846 -365.902412590680 -0.000000008818 -365.902412591726 -0.000000001046 -365.902412591744 -0.000000000018 -365.902412591745 -0.000000000001 -365.902412592 14 3.640395123428e+02 -1.634810202716e+03 5.138526028091e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17097282. IVT= 53752 IEndB= 53752 NGot= 939524096 MDV= 923387389 LenX= 923387389 LenY= 923375712 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17096825. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 6.63D+01 1.61D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 4.46D+00 4.48D-01. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 9.10D-03 2.07D-02. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 1.96D-06 1.55D-04. 26 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 7.98D-11 9.31D-07. 3 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 2.83D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.081 -1.546 67.836 1.598 0.244 64.915 117.919 -3.259 105.754 2.787 2.026 112.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT466.700S 2017-06-16T18:39:39.000+02:00 -18.75025 -13.97909 -9.93312 -9.92557 -9.91516 -9.89677 -9.89273 -9.89240 -0.91496 -0.83482 -0.70064 -0.68142 -0.62744 -0.56020 -0.53030 -0.51486 -0.44045 -0.43405 -0.42198 -0.40130 -0.37937 -0.37032 -0.35375 -0.32573 -0.31256 -0.30543 -0.30092 -0.29457 -0.27782 -0.26250 -0.21008 -0.17474 0.04292 0.06018 0.08751 0.09798 0.10902 0.11594 0.11704 0.13055 0.13351 0.15345 0.15741 0.16307 0.17190 0.19152 0.19902 0.20531 0.21895 0.23331 0.24462 0.25998 0.27041 0.27810 0.28311 0.28942 0.32341 0.32618 0.33121 0.35128 0.36087 0.39002 0.39772 0.40705 0.42381 0.43890 0.44621 0.46451 0.50690 0.51505 0.55681 0.58529 0.67365 0.71762 0.73783 0.79864 0.83915 0.85432 0.89828 0.92889 0.95011 0.97275 0.98480 1.00244 1.02315 1.03652 1.04674 1.10509 1.10981 1.12575 1.14091 1.19051 1.19417 1.22894 1.36548 1.47573 1.54579 1.65125 22.45708 22.54930 22.59991 22.61297 22.66275 22.68169 31.51624 41.49135 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 O N C C C C C C H H H H H H H H H H H H H -0.438743 -0.270030 -0.090937 -0.473999 -0.423330 -0.464537 -0.443752 -0.323971 0.216006 0.221105 0.212837 0.214312 0.221605 0.224705 0.221230 0.234247 0.179569 0.229380 0.213704 0.212906 0.327694 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 -0.111049 -0.035783 0.125069 -0.040058 0.012587 -0.018601 -0.034803 0.102639 0.00000 9.62680002e-01 2.98232477e-01 -7.16985714e-01 8.70807699e+01 -1.54588110e+00 6.78360599e+01 1.59768955e+00 2.44184392e-01 6.49145334e+01 -6.5912 -0.0009 -0.0005 -0.0004 7.7900 15.2398 54.9164 81.0353 97.5225 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 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 53.8249 81.0142 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