Gaussian 09 GINC-KIMIK2077 CBGUSER 000226113 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:7,8,6,5,4,3,9,1,2/E:(1,2)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29708.inp" -scrdir="/scratch/" chk=000226113.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 23 9 4 5 6 10 7 8 11 9 12 13 14 15 16 17 18 19 20 21 22 1.382 0.9927 1.2079 1.5546 1.5456 1.5301 1.1225 1.5337 1.5321 1.1215 1.4948 1.1132 1.1126 1.0973 1.0956 1.0953 1.0959 1.0953 1.0957 1.0954 1.0958 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 12 3 3 3 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 2 1 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 9 9 9 23 5 6 10 6 10 10 7 8 11 8 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 5 5 112.8371 110.8404 113.1575 107.3062 109.4223 107.6585 108.2564 110.4109 112.9414 107.1775 110.6163 107.5228 107.9341 111.9942 110.5871 110.1881 110.4309 108.4581 104.926 110.879 112.102 111.5989 107.1052 107.2142 107.6923 111.5051 111.9163 111.0534 107.6172 107.2572 107.254 111.6249 110.9867 111.8232 107.3852 107.625 107.1612 119.1404 109.5319 131.3211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 8 8 8 11 11 11 3 3 3 7 7 7 11 11 11 3 3 12 12 13 13 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 5 7 8 11 7 8 11 7 8 11 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 -0.2836 178.8786 167.2679 -68.2972 50.442 -69.3781 55.0568 173.7959 49.9724 174.4073 -66.8536 -70.2778 53.3555 168.9033 164.2433 -72.1234 43.4244 46.8017 170.435 -74.0172 52.3551 -67.293 171.8061 176.4873 56.8392 -64.0617 -66.4473 173.9046 53.0037 -57.273 63.3353 -176.8331 176.97 -62.4217 57.4099 59.3386 179.947 -60.2214 53.9385 173.6955 -66.6988 178.261 -61.982 57.6237 -64.3602 55.3968 175.0025 150.5537 -30.4208 26.8327 -154.1417 -87.6304 91.3952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3310 LenP2D= 11827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.65D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00124 0.00297 0.00335 0.00367 0.00513 0.01946 0.03257 0.03605 0.03788 0.04359 0.04701 0.04986 0.05055 0.05254 0.05337 0.05408 0.05446 0.05462 0.05519 0.05539 0.05587 0.09781 0.13364 0.14985 0.15875 0.16000 0.16000 0.16003 0.16004 0.16015 0.16026 0.16146 0.16384 0.17084 0.17246 0.17715 0.18443 0.22219 0.23398 0.26104 0.28055 0.29102 0.29197 0.30530 0.30759 0.31392 0.32274 0.32342 0.32595 0.33866 0.34029 0.34146 0.34154 0.34185 0.34190 0.34212 0.34389 0.34561 0.37211 0.48648 0.50283 0.92312 RFO step: Lambda=-8.69824143D-08. 1 2 3 0.00134379 0.00000133 0.00000000 0.00000123 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.65855 1.88279 2.36378 2.96029 2.92806 2.92400 2.09640 2.92487 2.92649 2.09751 2.86592 2.08774 2.09733 2.08654 2.09000 2.09072 2.08985 2.09072 2.08992 2.09002 2.08971 2.08997 1.90122 1.95646 1.98296 1.85493 1.90993 1.86492 1.88893 1.94133 1.98395 1.85623 1.92724 1.86453 1.88433 1.98559 1.95691 1.91462 1.89693 1.85726 1.84467 1.94550 1.94924 1.93206 1.88161 1.87540 1.87682 1.93922 1.94741 1.93228 1.88646 1.88203 1.87373 1.96275 1.92367 1.94344 1.87225 1.88391 1.87416 2.11913 1.93889 2.22484 -0.01802 3.09835 2.89157 -1.20326 0.86773 -1.21510 0.97325 3.04424 0.86014 3.04849 -1.16370 -1.18123 0.98020 3.02411 2.88557 -1.23619 0.80772 0.84417 3.00560 -1.23368 0.93064 -1.17537 3.01710 3.13197 1.02596 -1.06476 -1.12503 3.05215 0.96143 -0.94372 1.16288 -3.03454 3.11982 -1.05676 1.02900 1.07501 -3.10158 -1.01582 0.95650 3.04466 -1.16048 -3.13085 -1.04269 1.03535 -1.09831 0.98985 3.06789 2.80567 -0.36304 0.61209 -2.55663 -1.36725 1.74723 -0.00016 -0.00001 0.00015 -0.00002 -0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00008 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00001 0.00009 -0.00010 0.00007 0.00009 0.00001 -0.00005 0.00002 0.00007 -0.00029 0.00002 0.00001 -0.00002 -0.00006 -0.00005 -0.00006 -0.00004 -0.00004 -0.00004 -0.00006 -0.00007 -0.00012 0.00002 -0.00004 0.00006 0.00008 -0.00004 -0.00008 -0.00003 -0.00008 0.00012 0.00008 -0.00008 0.00000 -0.00012 -0.00005 -0.00001 0.00008 0.00013 0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00005 -0.00008 0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00005 0.00007 -0.00006 0.00002 0.00000 0.00002 -0.00008 0.00019 -0.00011 0.00006 0.00008 -0.00091 -0.00089 -0.00086 -0.00083 -0.00081 -0.00078 -0.00091 -0.00089 -0.00086 0.00038 0.00035 0.00031 0.00037 0.00033 0.00030 0.00044 0.00041 0.00037 -0.00067 -0.00066 -0.00068 -0.00063 -0.00062 -0.00063 -0.00068 -0.00066 -0.00068 -0.00145 -0.00147 -0.00146 -0.00138 -0.00140 -0.00139 -0.00138 -0.00140 -0.00138 -0.00146 -0.00141 -0.00138 -0.00150 -0.00145 -0.00142 -0.00155 -0.00151 -0.00148 -0.00174 -0.00172 -0.00165 -0.00162 -0.00175 -0.00172 -0.00011 0.00001 0.00013 0.00003 -0.00009 0.00007 0.00002 0.00006 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00020 -0.00014 0.00004 0.00017 -0.00009 -0.00003 0.00007 0.00008 -0.00003 -0.00002 0.00011 -0.00004 -0.00012 0.00007 -0.00011 -0.00001 0.00004 0.00011 -0.00011 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00001 -0.00003 0.00004 0.00002 0.00012 -0.00014 -0.00006 0.00001 -0.00006 0.00014 -0.00004 -0.00027 -0.00007 -0.00025 -0.00005 0.00015 -0.00003 -0.00047 -0.00044 -0.00065 -0.00034 -0.00031 -0.00053 -0.00036 -0.00033 -0.00054 0.00061 0.00060 0.00057 0.00037 0.00037 0.00034 0.00033 0.00032 0.00029 -0.00070 -0.00070 -0.00071 -0.00081 -0.00082 -0.00082 -0.00071 -0.00071 -0.00072 -0.00054 -0.00051 -0.00046 -0.00036 -0.00033 -0.00028 -0.00042 -0.00039 -0.00034 0.00068 0.00076 0.00074 0.00082 0.00079 0.00087 -0.00040 0.00000 0.00021 -0.00007 -0.00003 0.00016 0.00003 0.00001 0.00004 0.00005 -0.00026 0.00002 0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00001 -0.00005 -0.00007 0.00008 -0.00013 0.00000 0.00023 -0.00002 -0.00007 -0.00001 0.00005 -0.00011 0.00009 0.00020 -0.00013 -0.00012 -0.00005 -0.00016 -0.00003 0.00012 0.00024 -0.00011 0.00000 -0.00004 -0.00003 0.00002 -0.00002 0.00007 -0.00007 0.00001 0.00006 0.00001 0.00002 -0.00002 -0.00007 0.00012 -0.00011 0.00003 -0.00002 0.00006 -0.00007 0.00032 -0.00025 0.00000 0.00010 -0.00097 -0.00075 -0.00090 -0.00110 -0.00088 -0.00103 -0.00096 -0.00074 -0.00089 -0.00009 -0.00010 -0.00034 0.00003 0.00002 -0.00023 0.00008 0.00008 -0.00017 -0.00007 -0.00006 -0.00011 -0.00025 -0.00025 -0.00029 -0.00035 -0.00034 -0.00039 -0.00215 -0.00218 -0.00216 -0.00219 -0.00222 -0.00221 -0.00208 -0.00211 -0.00210 -0.00200 -0.00192 -0.00184 -0.00186 -0.00178 -0.00170 -0.00197 -0.00190 -0.00181 -0.00106 -0.00096 -0.00091 -0.00080 -0.00096 -0.00085 2.65816 1.88279 2.36399 2.96022 2.92803 2.92416 2.09643 2.92488 2.92653 2.09755 2.86567 2.08775 2.09735 2.08651 2.08995 2.09067 2.08980 2.09068 2.08989 2.09001 2.08966 2.08990 1.90130 1.95633 1.98295 1.85517 1.90991 1.86485 1.88892 1.94138 1.98384 1.85632 1.92743 1.86441 1.88421 1.98554 1.95675 1.91460 1.89705 1.85750 1.84456 1.94550 1.94920 1.93203 1.88162 1.87538 1.87689 1.93914 1.94742 1.93233 1.88647 1.88206 1.87371 1.96268 1.92379 1.94333 1.87228 1.88389 1.87422 2.11907 1.93920 2.22460 -0.01802 3.09844 2.89060 -1.20402 0.86683 -1.21620 0.97237 3.04322 0.85919 3.04775 -1.16458 -1.18132 0.98011 3.02377 2.88559 -1.23617 0.80749 0.84425 3.00568 -1.23385 0.93057 -1.17543 3.01699 3.13172 1.02571 -1.06505 -1.12538 3.05181 0.96104 -0.94586 1.16071 -3.03671 3.11763 -1.05898 1.02679 1.07293 -3.10369 -1.01792 0.95450 3.04274 -1.16233 -3.13271 -1.04447 1.03365 -1.10028 0.98796 3.06608 2.80461 -0.36400 0.61118 -2.55743 -1.36821 1.74637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000024 0.005331 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.442944e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 23 9 4 5 6 10 7 8 11 9 12 13 14 15 16 17 18 19 20 21 22 1.4068 0.9963 1.2509 1.5665 1.5495 1.5473 1.1094 1.5478 1.5486 1.11 1.5166 1.1048 1.1099 1.1041 1.106 1.1064 1.1059 1.1064 1.1059 1.106 1.1058 1.106 -DE/DX = -0.0002|-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 = -0.0001|-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 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 9 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 12 3 3 3 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 2 1 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 9 9 9 23 5 6 10 6 10 10 7 8 11 8 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 5 5 108.932 112.0967 113.6151 106.2799 109.4307 106.8519 108.2277 111.2301 113.672 106.354 110.4225 106.83 107.9641 113.7659 112.1224 109.6997 108.6858 106.4134 105.6918 111.4687 111.683 110.699 107.8081 107.4523 107.5337 111.109 111.5784 110.7113 108.0859 107.8326 107.3569 112.4573 110.2179 111.3507 107.272 107.9399 107.3815 121.4175 111.0901 127.4741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 23 23 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 8 8 8 11 11 11 3 3 3 7 7 7 11 11 11 3 3 12 12 13 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 9 9 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 5 7 8 11 7 8 11 7 8 11 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 -1.0327 177.5223 165.6748 -68.942 49.7172 -69.62 55.7632 174.4223 49.2826 174.6658 -66.675 -67.6793 56.1615 173.2687 165.3308 -70.8284 46.2788 48.3675 172.2083 -70.6846 53.3217 -67.3437 172.867 179.4485 58.7831 -61.0062 -64.4593 174.8753 55.086 -54.0709 66.6283 -173.8664 178.7527 -60.5481 58.9572 61.5934 -177.7073 -58.2021 54.8033 174.4462 -66.4909 -179.3844 -59.7415 59.3215 -62.9284 56.7145 175.7774 160.7531 -20.8007 35.07 -146.4838 -78.3375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,8,6,5,4,3,9,1,2/E:(1,2)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234825 0.000000 3.664820 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0.000000 5.779107 4.057005 2.783051 2.202617 4.147160 3.531067 1.105902 3.513811 4.453805 2.421662 2.508276 4.773609 4.849766 3.169012 4.303926 4.251705 0.000000 6.378482 5.174975 2.891170 2.208888 4.372464 2.940340 1.106361 2.814544 5.167914 3.091174 3.090603 4.697228 5.039101 2.271743 3.403401 3.874786 1.790732 0.000000 6.208365 4.904280 3.533682 2.197600 4.750081 4.214135 1.105939 2.788333 5.097656 3.681449 2.479803 5.009559 5.662417 3.856841 4.600443 5.192707 1.787515 1.782462 0.000000 4.095613 4.430425 2.858851 2.220366 2.889454 3.394422 3.524161 1.105992 3.662161 3.876832 2.555247 2.227751 3.806257 3.940472 2.950308 4.307111 4.388724 3.841105 3.811964 0.000000 5.338648 5.063966 3.556843 2.191981 4.149554 4.146914 2.787301 1.105827 4.687992 4.337864 2.481155 3.808309 5.158242 4.258485 3.927169 5.217496 3.800015 3.161143 2.575383 1.781103 0.000000 5.540246 5.347470 2.932248 2.206477 3.717081 2.847921 2.801288 1.105962 4.776533 3.874118 3.099318 3.376642 4.473646 2.909958 2.399264 3.918551 3.826692 2.619384 3.138809 1.788827 1.782331 0.000000 0.996328 2.385483 4.511861 4.884052 3.276327 5.782675 6.189629 5.446239 1.970133 4.635251 4.184997 3.457618 3.636602 6.682473 6.002183 5.941137 6.196403 7.000814 6.650627 4.874121 5.941037 6.338928 0.000000 2.2936263 0.9176414 0.8672821 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3304 LenP2D= 11772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.66D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.740138486205 -424.850038460471 -0.109899974266 -424.961988168014 -0.111949707543 -424.159105365850 0.802882802164 -424.952775343677 -0.793669977827 -425.048332594345 -0.095557250667 -425.049012416928 -0.000679822583 -425.049154694842 -0.000142277914 -425.049166025552 -0.000011330710 -425.049263975976 -0.000097950425 -425.049263876212 0.000000099764 -425.049264077851 -0.000000201638 -425.049264107121 -0.000000029270 -425.049264115582 -0.000000008461 -425.049264115783 -0.000000000201 -425.049264115802 -0.000000000019 -425.049264115800 0.000000000002 -425.049264116 17 4.233253181405e+02 -1.956798811764e+03 6.260165928845e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25706852. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11733376e-01 -1.38831662e-01 5.03774773e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015939601 0.002472502 0.027127736 -0.008555629 0.014642391 -0.068385124 0.005924770 -0.002495259 -0.007888031 0.004639879 0.004529064 -0.005725019 -0.011370442 -0.008956798 0.005219146 -0.005936205 -0.000578231 -0.001200022 -0.000165047 0.003556098 -0.002059903 0.000765799 0.001051193 0.002431127 0.009487791 -0.009998874 0.048615863 0.000039549 0.001204300 0.007628284 -0.004442573 -0.004242593 0.000928714 0.003002395 0.000262877 -0.006751592 0.000333918 0.002493261 -0.002343713 -0.004611570 -0.000715182 -0.001640064 0.000669638 -0.000438538 0.006655983 0.003127969 -0.005550365 -0.002294954 0.002093865 -0.000936744 -0.006327958 -0.004861748 -0.004153111 0.002175226 -0.002410860 0.006211298 0.001523210 0.004491014 -0.000160882 0.005051239 -0.001382804 0.006063843 0.000586160 -0.005248476 -0.003983440 0.001231598 -0.001530836 -0.000276809 -0.004557905 0.068385124 0.011771288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.055956599210 -425.056118543980 -0.000161944770 -425.056118247131 0.000000296849 -425.056118950298 -0.000000703168 -425.056232788555 -0.000113838256 -425.056232700551 0.000000088004 -425.056232883763 -0.000000183212 -425.056232915982 -0.000000032219 -425.056232926483 -0.000000010501 -425.056232926788 -0.000000000305 -425.056232926809 -0.000000000021 -425.056232926807 0.000000000002 -425.056232927 12 4.229000680013e+02 -1.944255457751e+03 6.200272930253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25705550. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810425 -18.767989 -10.038498 -9.914337 -9.905004 -9.898211 -9.883682 -9.879362 -9.876773 -1.016104 -0.935964 -0.748099 -0.691097 -0.647694 -0.609288 -0.573613 -0.537513 -0.477739 -0.447944 -0.426854 -0.413452 -0.411816 -0.380722 -0.376372 -0.351549 -0.342628 -0.340333 -0.330752 -0.325317 -0.317049 -0.301866 -0.279889 -0.276189 -0.271236 -0.266441 -0.233585 -0.052062 0.038173 0.074499 0.094707 0.104249 0.116266 0.121040 0.129027 0.136918 0.140815 0.153904 0.161289 0.165428 0.170130 0.174995 0.180997 0.203080 0.209855 0.213213 0.219561 0.227271 0.239048 0.254684 0.281825 0.294744 0.301008 0.316248 0.326719 0.331714 0.341513 0.355640 0.372128 0.382396 0.395453 0.434544 0.457039 0.461519 0.472072 0.488311 0.493204 0.503851 0.515223 0.573286 0.592520 0.614676 0.657022 0.714340 0.744993 0.792971 0.808781 0.858897 0.865617 0.891703 0.941751 0.961087 0.977489 1.012562 1.039347 1.049246 1.063143 1.088023 1.113054 1.130691 1.133866 1.172125 1.206622 1.233556 1.278075 1.323708 1.349633 1.403163 1.576638 1.703363 22.381923 22.496071 22.600135 22.636030 22.658263 22.674093 22.683939 41.452499 41.534688 29.116143 29.117110 15.957955 15.955364 15.959534 15.959835 15.956791 15.957097 15.957045 2.509944 2.858222 1.347457 1.441493 1.457551 1.338373 1.557175 1.609753 1.349896 1.495100 1.150030 2.081020 1.115903 1.148018 1.300168 1.050692 1.977363 1.128684 1.237704 1.082305 1.490017 1.133772 1.971080 1.351547 1.603777 1.313849 2.412265 2.260882 1.561876 1.115897 1.039625 1.073622 1.233093 1.073248 1.274276 1.181032 1.722788 0.949411 1.413519 1.099508 1.038270 1.237028 1.333797 1.362657 1.242488 1.262707 1.474185 1.127042 1.311575 1.379527 1.444412 1.299664 1.457818 1.430775 1.858608 1.819083 1.351204 1.659839 1.665926 1.907896 2.097612 2.842015 1.894387 2.250303 2.222778 2.251930 2.251762 2.506830 1.997587 1.958241 2.087091 2.315504 2.612474 2.371266 2.495534 2.714149 2.604150 2.771586 3.003550 3.075704 3.091984 2.880720 3.120114 2.689652 2.892981 2.594369 2.658012 2.698662 2.656696 2.611148 2.820724 2.740918 2.596586 2.617962 2.711749 2.717520 2.827570 2.865778 4.811475 5.205532 57.405375 57.414317 57.400012 57.395165 57.400111 57.381549 57.377872 105.854817 105.841947 4.229000680013D+02 PT1120.600S Sat Dec 9 00:50:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.420331 -0.206817 0.001574 -0.035648 -0.527097 -0.775888 -0.736657 -0.742150 0.157516 0.224611 0.215635 0.243676 0.249208 0.225671 0.224446 0.218895 0.224801 0.207973 0.217600 0.217082 0.220050 0.223858 0.371992 0.00000 -9.89821 -9.88368 -9.87936 -9.87677 -1.01610 -0.93596 -0.74810 -0.69110 -0.64769 -0.60929 -0.57361 -0.53751 -0.47774 -0.44794 -0.42685 -0.41345 -0.41182 -0.38072 -0.37637 -0.35155 -0.34263 -0.34033 -0.33075 -0.32532 -0.31705 -0.30187 -0.27989 -0.27619 -0.27124 -0.26644 -0.23359 -0.05206 0.03817 0.07450 0.09471 0.10425 0.11627 0.12104 0.12903 0.13692 0.14082 0.15390 0.16129 0.16543 0.17013 0.17499 0.18100 0.20308 0.20985 0.21321 0.21956 0.22727 0.23905 0.25468 0.28182 0.29474 0.30101 0.31625 0.32672 0.33171 0.34151 0.35564 0.37213 0.38240 0.39545 0.43454 0.45704 0.46152 0.47207 0.48831 0.49320 0.50385 0.51522 0.57329 0.59252 0.61468 0.65702 0.71434 0.74499 0.79297 0.80878 0.85890 0.86562 0.89170 0.94175 0.96109 0.97749 1.01256 1.03935 1.04925 1.06314 1.08802 1.11305 1.13069 1.13387 1.17213 1.20662 1.23356 1.27807 1.32371 1.34963 1.40316 1.57664 1.70336 22.38192 22.49607 22.60014 22.63603 22.65826 22.67409 22.68394 41.45250 41.53469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81042 -18.76799 -10.03850 -9.91434 -9.90500 -9.89821 -9.88368 -9.87936 -9.87677 -1.01610 -0.93596 -0.74810 -0.69110 -0.64769 -0.60929 -0.57361 -0.53751 -0.47774 -0.44794 -0.42685 -0.41345 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0.07901 0.11786 -0.27314 0.13985 0.25608 -0.13739 -0.05182 -0.13929 -0.91410 0.72626 -0.35323 0.31362 -1.16778 -1.17805 0.64511 0.11824 0.51438 -0.06016 -0.19761 -0.16164 0.16718 0.03369 -0.03175 -0.09560 0.13545 0.04730 -0.01756 -0.14273 0.38015 -0.13448 0.09451 -0.49166 0.21769 0.32071 0.01062 -0.04069 -0.03601 0.03825 -0.04164 0.02424 0.00199 -0.00764 0.00205 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S 1.13239 0.85935 0.95566 0.89027 1.03226 1.21058 1.19666 0.25793 0.44824 0.43309 1.13254 0.85916 0.97731 0.85206 1.25944 1.06549 1.05010 0.44628 0.35186 0.24214 1.17436 0.81416 0.72369 0.57071 0.83211 0.85945 0.91226 -0.00156 0.00183 0.10352 1.17436 0.81416 0.72383 0.56430 0.88141 0.86949 0.85007 0.06209 0.09565 0.00560 1.17425 0.81412 0.72640 0.66192 0.86849 0.89773 0.92102 0.08694 0.18294 0.19161 1.17424 0.81431 0.72220 0.71584 0.90764 0.88502 0.91503 0.21446 0.18512 0.22668 1.17427 0.81431 0.72479 0.70122 0.88447 0.91427 0.90193 0.16972 0.23372 0.20525 1.17426 0.81433 0.72360 0.69936 0.91247 0.91672 0.87386 0.23789 0.23639 0.14394 1.17473 0.81393 0.81231 0.24934 0.81606 0.77281 0.81722 0.10566 0.16920 0.09820 0.51407 0.26634 0.51717 0.26104 0.50772 0.24479 0.50480 0.24539 0.51187 0.26186 0.51174 0.26889 0.51101 0.27716 0.51098 0.26854 0.51147 0.28467 0.51092 0.27524 0.51307 0.27335 0.51069 0.27382 0.51166 0.26984 0.47358 0.15188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.416427 -0.236375 0.009490 -0.040963 -0.525419 -0.760543 -0.723927 -0.732824 0.170555 0.219591 0.221784 0.247488 0.249810 0.226263 0.219364 0.211827 0.220483 0.203863 0.213845 0.213582 0.215493 0.218505 0.374533 0.00000 -2.60867018e-02 -2.33843621e-01 4.53691066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0663 -0.5944 1.1532 1.2990 -52.2244 -54.8952 -62.0129 1.2508 0.6401 1.8099 4.1531 1.4823 -5.6354 1.2508 0.6401 1.8099 58.1803 3.3204 3.4279 11.9336 12.4723 -4.9210 -1.5980 -3.1687 -0.2414 3.2163 -1065.1019 -412.8640 -346.6101 79.8945 5.3125 6.7155 15.7708 46.3167 11.2854 -263.0295 -290.0150 -131.1290 11.7331 11.5204 1.8680 0 -425.0562329 2.251E-9 5.237E-5 3.0877344,1.1020376,-4.1897719,0.9299745,0.4759264,1.3455931 C01 [X(C7H14O2)] -0.0260867 -0.2338436 0.4536911 @ -0.000117493 0.000011120 -0.000111435 -0.000024010 0.000058267 -0.000135756 0.000012118 0.000054283 0.000016351 -0.000008097 -0.000045119 -0.000003224 0.000059350 0.000075767 -0.000089835 -0.000022518 -0.000050900 0.000027146 -0.000009490 -0.000009124 -0.000021642 -0.000008007 0.000017997 0.000020412 0.000101972 -0.000089024 0.000299638 0.000009530 -0.000015328 -0.000009357 -0.000001435 0.000016182 -0.000008362 -0.000010277 -0.000006016 0.000008930 -0.000003387 -0.000008195 0.000025708 0.000011802 -0.000009547 0.000005039 0.000004132 0.000004156 -0.000011179 -0.000000029 0.000014517 0.000007452 -0.000000500 -0.000001934 0.000010274 0.000011229 -0.000002078 -0.000011394 -0.000008449 -0.000020705 -0.000005902 -0.000007972 -0.000002816 -0.000008112 0.000003358 -0.000013202 -0.000002679 0.000010705 0.000012882 -0.000013205 -0.000002534 0.000008816 0.000011133 116.0737 AuxInfo=1/0/N:7,8,6,5,4,3,9,1,2/E:(1,2)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000226113 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,8,6,5,4,3,9,1,2/E:(1,2)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18883.inp" -scrdir="/scratch/" chk=000226113-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 000226113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 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 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| 0.000431 0.000118 0.062787 0.022589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.286497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 476.2718486166 118 272 118 36 36 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,8,6,5,4,3,9,1,2/E:(1,2)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319156 0.000000 3.775771 2.964166 0.000000 4.263989 3.373934 1.566518 0.000000 2.411374 2.484548 1.549462 2.584752 0.000000 4.938523 4.418877 1.547315 2.605790 2.527876 0.000000 5.666415 4.324036 2.570127 1.547773 3.936953 3.195609 0.000000 4.725761 4.516685 2.607736 1.548632 3.207614 3.105580 2.542957 0.000000 1.406846 1.250858 2.568046 3.172545 1.516581 3.889985 4.451386 3.996383 0.000000 4.064139 2.651414 1.109369 2.158475 2.151315 2.167656 2.674843 3.521320 2.693930 0.000000 3.739394 2.707496 2.159895 1.109953 2.698001 3.520563 2.149977 2.165768 2.713354 2.483233 0.000000 2.493709 3.276921 2.216005 2.833146 1.104784 2.889195 4.325840 2.882835 2.143396 3.091731 2.991312 0.000000 2.783931 3.033862 2.189062 3.539121 1.109858 2.656853 4.748135 4.150207 2.117316 2.554612 3.751241 1.765103 0.000000 5.889803 5.075998 2.205425 2.829331 3.504174 1.104148 2.851281 3.363157 4.741547 2.552503 3.851731 3.887048 3.705639 0.000000 5.076776 5.009779 2.209508 2.941817 2.782540 1.105980 3.725949 2.861203 4.262050 3.102778 3.881712 2.705093 2.941434 1.785853 0.000000 5.106818 4.643108 2.197358 3.558529 2.785938 1.106361 4.125646 4.155551 4.109277 2.481130 4.343673 3.289899 2.456140 1.782109 1.784516 0.000000 5.779108 4.057005 2.783052 2.202617 4.147160 3.531067 1.105902 3.513811 4.453805 2.421662 2.508276 4.773610 4.849765 3.169012 4.303926 4.251706 0.000000 6.378483 5.174976 2.891170 2.208888 4.372464 2.940340 1.106362 2.814544 5.167914 3.091174 3.090603 4.697228 5.039100 2.271742 3.403400 3.874786 1.790733 0.000000 6.208365 4.904280 3.533682 2.197600 4.750081 4.214135 1.105938 2.788332 5.097656 3.681449 2.479803 5.009559 5.662417 3.856841 4.600442 5.192707 1.787516 1.782462 0.000000 4.095614 4.430425 2.858851 2.220366 2.889454 3.394422 3.524161 1.105992 3.662160 3.876832 2.555247 2.227752 3.806257 3.940472 2.950307 4.307111 4.388725 3.841105 3.811963 0.000000 5.338649 5.063967 3.556843 2.191981 4.149555 4.146915 2.787300 1.105827 4.687992 4.337864 2.481155 3.808309 5.158242 4.258485 3.927169 5.217497 3.800015 3.161143 2.575382 1.781104 0.000000 5.540246 5.347470 2.932247 2.206477 3.717081 2.847921 2.801288 1.105962 4.776533 3.874118 3.099318 3.376642 4.473645 2.909958 2.399263 3.918551 3.826692 2.619384 3.138809 1.788827 1.782332 0.000000 0.996328 2.385482 4.511861 4.884052 3.276327 5.782675 6.189628 5.446238 1.970133 4.635251 4.184996 3.457618 3.636603 6.682472 6.002183 5.941138 6.196403 7.000814 6.650626 4.874121 5.941037 6.338928 0.000000 C7H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,8,6,5,4,3,9,1,2/E:(1,2)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2936260 0.9176414 0.8672820 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= 3403 NPrTT= 16884 LenC2= 3304 LenP2D= 11772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.66D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.751159926505 -424.854023096168 -0.102863169664 -424.923496293452 -0.069473197284 -424.281681369782 0.641814923670 -424.995380724954 -0.713699355172 -425.050321764721 -0.054941039767 -425.055999772529 -0.005678007809 -425.056337506146 -0.000337733617 -425.056357934390 -0.000020428244 -425.056159336015 0.000198598374 -425.056159203691 0.000000132325 -425.056159500603 -0.000000296912 -425.056159570482 -0.000000069879 -425.056159590148 -0.000000019666 -425.056159591001 -0.000000000853 -425.056159591030 -0.000000000029 -425.056159591037 -0.000000000008 -425.056159591 17 4.229004259410e+02 -1.944255879296e+03 6.200274451478e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25705750. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25706883. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 7.66D+01 2.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 1.69D+01 8.95D-01. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 7.29D-02 3.47D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 2.83D-05 6.01D-04. 29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 8.16D-10 3.41D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 2.98D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.415 1.759 78.173 -3.813 2.992 75.597 127.428 2.537 127.732 -9.637 16.983 135.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT592.400S Sat Dec 9 00:53:34 2017 -18.81043 -18.76799 -10.03850 -9.91433 -9.90499 -9.89818 -9.88368 -9.87935 -9.87676 -1.01610 -0.93596 -0.74809 -0.69109 -0.64770 -0.60928 -0.57361 -0.53751 -0.47774 -0.44794 -0.42686 -0.41345 -0.41181 -0.38072 -0.37636 -0.35155 -0.34263 -0.34033 -0.33076 -0.32532 -0.31705 -0.30186 -0.27989 -0.27619 -0.27123 -0.26643 -0.23358 -0.05206 0.03817 0.07451 0.09472 0.10425 0.11628 0.12105 0.12903 0.13693 0.14082 0.15391 0.16128 0.16544 0.17014 0.17500 0.18099 0.20308 0.20986 0.21322 0.21956 0.22728 0.23906 0.25468 0.28184 0.29476 0.30103 0.31627 0.32673 0.33174 0.34152 0.35565 0.37217 0.38240 0.39545 0.43455 0.45705 0.46154 0.47209 0.48834 0.49321 0.50389 0.51526 0.57328 0.59253 0.61470 0.65702 0.71435 0.74500 0.79299 0.80880 0.85890 0.86562 0.89170 0.94176 0.96108 0.97751 1.01256 1.03936 1.04925 1.06314 1.08803 1.11306 1.13069 1.13388 1.17214 1.20662 1.23354 1.27807 1.32370 1.34968 1.40316 1.57667 1.70337 22.38192 22.49608 22.60014 22.63603 22.65827 22.67410 22.68396 41.45250 41.53469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.416417 -0.236400 0.009879 -0.040545 -0.525718 -0.760774 -0.724013 -0.732899 0.170625 0.219483 0.221634 0.247546 0.249876 0.226284 0.219377 0.211847 0.220457 0.203854 0.213860 0.213556 0.215474 0.218489 0.374525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.041892 -0.236400 0.229362 0.181089 -0.028296 -0.103266 -0.085843 -0.085379 0.170625 0.00000 5.15499632e-02 3.50890088e-01 3.68021846e-01 8.94146360e+01 1.75949491e+00 7.81731432e+01 -3.81262701e+00 2.99229843e+00 7.55971125e+01 -28.1745 -15.9470 -10.9130 -0.0004 0.0006 0.0006 25.4539 40.4424 85.1121 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 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