Gaussian 09 GINC-KIMIK2125 CBGUSER 000061067 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:20OOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21979.inp" -scrdir="/scratch/" chk=000061067.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 5 3 6 4 7 8 9 10 6 11 12 13 14 15 16 17 18 19 20 1.4368 1.4272 1.4368 1.4272 1.5236 1.5235 1.5178 1.0965 1.0974 1.504 1.0953 1.0927 1.0954 1.0927 1.0951 1.0968 1.094 1.0938 1.0942 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 8 8 9 1 1 1 6 6 11 2 2 2 5 5 13 3 3 3 15 15 16 4 4 4 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 2 4 7 4 7 7 8 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 104.6843 104.6811 109.6535 109.3047 108.6319 108.6214 109.3073 111.3067 111.5101 110.7019 109.455 110.3675 108.4696 106.1651 103.3758 108.1354 110.7657 111.603 113.4091 109.3216 103.3698 108.1235 110.7643 111.603 113.4146 109.3333 111.428 110.0469 112.4892 106.6514 109.5819 106.357 112.0129 112.2255 109.499 108.6985 106.8636 107.2935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 3 3 3 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 1 1 1 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 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 2 4 7 6 11 12 1 4 7 5 13 14 8 9 10 8 9 10 8 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 13 14 2 13 14 2 13 14 -12.1815 106.7895 -131.5824 30.3705 -88.0608 152.1673 -12.2644 -131.6558 106.721 30.4197 -88.0033 152.2187 -178.6585 58.053 -58.6352 -59.049 177.6624 60.9742 61.3431 -61.9454 -178.6336 -65.7657 52.3262 170.7197 174.6171 -67.291 51.1024 54.6301 172.722 -68.8846 -67.1728 55.4256 174.4612 56.3058 178.9042 -62.0602 172.2249 -65.1768 53.8588 -38.3874 77.5893 -158.389 77.6065 -166.4168 -42.3951 -158.3916 -42.415 81.6067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2595 LenP2D= 9601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.79D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00453 0.00531 0.01070 0.01292 0.03566 0.04683 0.04797 0.04943 0.05184 0.05583 0.05662 0.05728 0.05749 0.05768 0.06165 0.08461 0.08699 0.10202 0.10555 0.11016 0.11516 0.12057 0.12388 0.14595 0.15766 0.15862 0.16015 0.16029 0.16106 0.16667 0.19128 0.22083 0.22503 0.27524 0.30023 0.30503 0.31780 0.33355 0.34000 0.34114 0.34124 0.34193 0.34203 0.34258 0.34359 0.34374 0.34503 0.34516 0.34564 0.36301 0.37757 0.40550 0.40843 RFO step: Lambda=-1.08192977D-07. 1 2 3 0.00125219 0.00000110 0.00000000 0.00000101 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.82562 2.79290 2.82425 2.79310 2.90878 2.89107 2.91718 2.09118 2.09053 2.90598 2.09454 2.08203 2.09447 2.08208 2.08636 2.08393 2.08391 2.08836 2.08579 2.08804 1.86844 1.86946 1.84494 1.91228 1.87062 1.88100 1.93044 2.01712 1.98932 1.88271 1.87215 1.92953 1.91577 1.86973 1.79022 1.93468 1.87166 1.94502 1.99479 1.92204 1.79285 1.93144 1.87208 1.94360 1.99570 1.92269 1.92288 1.91828 1.93079 1.89288 1.90186 1.89648 1.95190 1.92580 1.92761 1.88938 1.87694 1.89028 -0.22834 1.79413 -2.28798 0.55552 -1.52245 2.66211 -0.20971 -2.25339 1.80949 0.54443 -1.53183 2.65356 -3.04570 1.08772 -0.92121 -1.04626 3.08717 1.07824 1.12268 -1.02708 -3.03601 -1.07194 1.01292 3.10724 -3.07505 -0.99019 1.10413 1.06517 -3.13316 -1.03884 -1.15535 0.94880 3.03820 0.96873 3.07288 -1.12090 3.02763 -1.15141 0.93800 -0.67233 1.39541 -2.69435 1.39838 -2.81707 -0.62364 -2.69181 -0.62407 1.56935 -0.00004 -0.00005 -0.00006 -0.00005 0.00006 0.00004 -0.00002 0.00001 0.00001 0.00008 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00017 -0.00023 -0.00037 -0.00017 0.00023 0.00019 -0.00007 0.00008 0.00004 0.00020 0.00017 0.00003 0.00017 0.00003 -0.00003 0.00004 0.00002 0.00003 0.00004 0.00004 0.00007 0.00011 -0.00014 0.00018 0.00000 0.00003 0.00031 -0.00036 0.00011 -0.00027 -0.00001 0.00018 -0.00009 0.00008 -0.00032 0.00032 0.00007 -0.00024 0.00035 -0.00015 -0.00022 0.00029 0.00003 -0.00020 0.00029 -0.00017 -0.00035 0.00017 -0.00020 0.00002 0.00024 0.00013 0.00002 -0.00002 -0.00013 -0.00005 0.00007 0.00011 -0.00054 -0.00049 -0.00082 0.00069 0.00100 0.00096 0.00005 -0.00010 0.00013 0.00035 0.00056 0.00058 0.00120 0.00110 0.00115 0.00114 0.00104 0.00109 0.00132 0.00121 0.00127 0.00189 0.00180 0.00194 0.00190 0.00181 0.00195 0.00188 0.00179 0.00194 -0.00011 -0.00018 -0.00014 -0.00026 -0.00032 -0.00028 -0.00011 -0.00018 -0.00013 -0.00055 -0.00043 -0.00059 -0.00048 -0.00035 -0.00052 -0.00060 -0.00048 -0.00064 -0.00004 -0.00002 0.00002 -0.00004 0.00010 0.00001 -0.00001 -0.00003 0.00001 0.00017 -0.00005 -0.00006 -0.00006 -0.00003 0.00003 -0.00004 -0.00004 0.00001 -0.00002 -0.00003 -0.00018 0.00005 0.00007 -0.00004 -0.00019 0.00007 0.00016 -0.00006 -0.00004 0.00008 -0.00004 -0.00006 0.00009 -0.00004 0.00009 0.00000 -0.00015 -0.00006 0.00000 0.00012 -0.00018 -0.00003 -0.00003 -0.00007 0.00013 0.00015 0.00006 -0.00003 -0.00013 0.00009 -0.00007 0.00008 0.00010 -0.00012 0.00006 -0.00003 -0.00002 0.00001 -0.00028 -0.00018 -0.00041 0.00029 0.00032 0.00027 0.00016 0.00013 0.00005 -0.00004 0.00015 0.00001 0.00010 0.00014 0.00016 0.00020 0.00024 0.00026 0.00042 0.00046 0.00048 0.00020 0.00033 0.00033 0.00014 0.00027 0.00027 -0.00003 0.00009 0.00010 -0.00005 -0.00010 -0.00013 -0.00001 -0.00006 -0.00009 -0.00004 -0.00009 -0.00012 -0.00018 -0.00035 -0.00010 -0.00016 -0.00033 -0.00008 -0.00005 -0.00022 0.00003 -0.00022 -0.00025 -0.00035 -0.00022 0.00033 0.00020 -0.00008 0.00005 0.00004 0.00037 0.00013 -0.00003 0.00011 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 -0.00011 0.00016 -0.00007 0.00015 -0.00019 0.00010 0.00047 -0.00042 0.00007 -0.00019 -0.00005 0.00012 0.00000 0.00004 -0.00023 0.00031 -0.00008 -0.00030 0.00035 -0.00003 -0.00039 0.00026 0.00000 -0.00027 0.00043 -0.00002 -0.00029 0.00014 -0.00033 0.00011 0.00018 0.00021 0.00012 -0.00014 -0.00007 -0.00008 0.00005 0.00011 -0.00082 -0.00067 -0.00123 0.00098 0.00132 0.00123 0.00021 0.00003 0.00017 0.00030 0.00071 0.00059 0.00130 0.00124 0.00131 0.00134 0.00128 0.00136 0.00174 0.00168 0.00175 0.00209 0.00213 0.00227 0.00204 0.00208 0.00222 0.00185 0.00189 0.00203 -0.00016 -0.00028 -0.00027 -0.00027 -0.00039 -0.00037 -0.00015 -0.00026 -0.00025 -0.00073 -0.00077 -0.00069 -0.00064 -0.00068 -0.00059 -0.00066 -0.00070 -0.00061 2.82540 2.79264 2.82390 2.79288 2.90912 2.89128 2.91709 2.09122 2.09057 2.90635 2.09467 2.08200 2.09458 2.08208 2.08635 2.08393 2.08389 2.08841 2.08581 2.08805 1.86833 1.86962 1.84487 1.91242 1.87044 1.88110 1.93091 2.01670 1.98939 1.88252 1.87210 1.92965 1.91577 1.86977 1.78999 1.93500 1.87158 1.94472 1.99513 1.92201 1.79245 1.93171 1.87208 1.94333 1.99613 1.92266 1.92258 1.91842 1.93047 1.89299 1.90204 1.89670 1.95202 1.92567 1.92754 1.88930 1.87699 1.89040 -0.22916 1.79345 -2.28922 0.55650 -1.52113 2.66334 -0.20950 -2.25336 1.80966 0.54474 -1.53111 2.65415 -3.04440 1.08896 -0.91989 -1.04491 3.08845 1.07959 1.12442 -1.02540 -3.03426 -1.06986 1.01505 3.10951 -3.07302 -0.98811 1.10635 1.06701 -3.13127 -1.03681 -1.15551 0.94852 3.03794 0.96846 3.07250 -1.12127 3.02748 -1.15167 0.93775 -0.67307 1.39463 -2.69504 1.39774 -2.81775 -0.62424 -2.69247 -0.62477 1.56874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000021 0.004196 0.001252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.752577e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 5 3 6 4 7 8 9 10 6 11 12 13 14 15 16 17 18 19 20 1.4953 1.4779 1.4945 1.478 1.5393 1.5299 1.5437 1.1066 1.1063 1.5378 1.1084 1.1018 1.1083 1.1018 1.1041 1.1028 1.1028 1.1051 1.1038 1.1049 -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 = 0.0|-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 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 3 3 1 1 1 2 2 4 3 3 3 8 8 9 1 1 1 6 6 11 2 2 2 5 5 13 3 3 3 15 15 16 4 4 4 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 2 4 7 4 7 7 8 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 107.054 107.112 105.7075 109.5653 107.1789 107.7733 110.606 115.5727 113.9795 107.8714 107.2661 110.5541 109.7656 107.1274 102.5721 110.8492 107.238 111.4414 114.2928 110.1247 102.7225 110.6636 107.2625 111.3598 114.3455 110.1618 110.1726 109.9094 110.6264 108.4538 108.9688 108.6605 111.8358 110.3404 110.4438 108.2538 107.5408 108.3053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 3 3 3 9 9 9 10 10 10 1 1 1 11 11 11 12 12 1 1 1 1 1 1 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 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 2 4 7 6 11 12 1 4 7 5 13 14 8 9 10 8 9 10 8 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 13 14 2 13 14 2 13 -13.0831 102.7959 -131.0918 31.8288 -87.23 152.5278 -12.0154 -129.1096 103.6761 31.1937 -87.7672 152.0379 -174.5058 62.3219 -52.7813 -59.9461 176.8815 61.7783 64.325 -58.8473 -173.9505 -61.4178 58.0361 178.0317 -176.1876 -56.7337 63.2618 61.0295 -179.5166 -59.5211 -66.1967 54.362 174.0762 55.5044 176.0631 -64.2227 173.4706 -65.9708 53.7434 -38.5218 79.9509 -154.3751 80.1212 -161.406 -35.7321 -154.2295 -35.7568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:20OOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.348915 0.000000 1.436793 1.436800 0.000000 2.415158 2.404920 1.523566 0.000000 1.427250 2.300357 2.267394 3.228163 0.000000 2.300512 1.427172 2.267289 3.444048 1.504035 0.000000 2.404987 2.415118 1.523463 2.515746 3.443616 3.227318 0.000000 3.766915 2.883763 2.514102 1.517785 4.453558 4.232772 3.003712 0.000000 2.666970 3.363555 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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 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 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 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 1.13233 0.85935 0.94339 0.91396 1.01000 1.15160 1.28090 0.19148 0.34917 0.42138 1.13233 0.85935 0.94279 0.91548 1.00323 1.13415 1.30561 0.20037 0.32568 0.44467 1.17456 0.81383 0.77009 0.38504 0.83444 0.77125 0.86275 -0.06397 0.01803 0.03671 1.17425 0.81415 0.73080 0.58850 0.87604 0.92206 0.89065 0.06802 0.18734 0.14925 1.17431 0.81416 0.75087 0.57761 0.86638 0.83181 0.93852 0.15784 0.12209 0.11306 1.17431 0.81417 0.75107 0.57709 0.73201 0.97095 0.93353 0.06420 0.21300 0.11283 1.17419 0.81424 0.72870 0.68398 0.93002 0.90870 0.90094 0.22429 0.19576 0.19337 1.17419 0.81438 0.72473 0.67822 0.89455 0.92162 0.91567 0.17514 0.21999 0.20032 0.51602 0.26573 0.51758 0.27153 0.52085 0.26920 0.51822 0.25052 0.52084 0.26904 0.51822 0.25011 0.51237 0.26317 0.51285 0.26180 0.51233 0.24905 0.51723 0.26133 0.51238 0.23894 0.51543 0.27146 -1.1494 -0.5310 -0.0708 1.2681 -43.7108 -52.2558 -50.0522 3.4016 -0.7551 2.9651 4.9621 -3.5829 -1.3792 3.4016 -0.7551 2.9651 -24.8581 -2.4739 -2.5105 -3.0851 -2.2421 -1.3405 -3.9891 -0.5750 0.1103 -0.6863 -723.5436 -266.2326 -249.7822 1.3104 2.4891 11.0102 -11.3158 -0.8153 -6.1835 -163.6324 -158.3036 -88.4561 -4.5187 -4.3414 -0.3253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:20OOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.383146 0.000000 1.495254 1.494529 0.000000 2.479238 2.450996 1.539261 0.000000 1.477937 2.355947 2.390875 3.313870 0.000000 2.353394 1.478042 2.391270 3.537360 1.537777 0.000000 2.434676 2.486681 1.529890 2.596710 3.537607 3.330617 0.000000 3.878859 2.980533 2.585293 1.543705 4.573091 4.369889 3.193627 0.000000 2.716285 3.403037 2.153915 1.106602 3.845171 4.350408 2.820933 2.192511 0.000000 2.628604 2.668272 2.145686 1.106261 3.054074 3.476644 3.508663 2.182169 1.780287 0.000000 2.139827 2.788998 2.883349 3.312736 1.108383 2.199861 4.266800 4.552519 3.870221 2.694339 0.000000 2.088846 3.325831 3.294060 4.304993 1.101765 2.229952 4.188861 5.624069 4.688887 4.065493 1.811831 0.000000 2.783622 2.137569 2.886403 4.274152 2.198804 1.108344 3.341550 5.061185 4.989599 4.406731 3.107271 2.475132 0.000000 3.324563 2.089273 3.292572 4.184590 2.230608 1.101791 4.321487 4.837135 5.104785 3.921314 2.477291 2.827079 1.812229 0.000000 2.689104 3.443985 2.173581 2.870336 4.048568 4.187444 1.104052 3.599135 2.648201 3.819969 4.731915 4.581974 4.207678 5.223959 0.000000 2.656358 2.711552 2.169265 3.533593 3.518359 3.146818 1.102771 4.174960 3.818467 4.306746 4.446472 3.953020 2.798088 4.168016 1.790480 0.000000 3.409173 2.774492 2.178366 2.865335 4.383058 3.902610 1.102759 2.884193 3.192706 3.871310 5.021613 5.133009 3.928743 4.753522 1.796250 1.791754 0.000000 4.295655 3.473904 2.919552 2.207569 5.191214 4.907305 2.962308 1.105114 2.532369 3.111565 5.354195 6.179176 5.407088 5.493068 3.254458 3.971976 2.372337 0.000000 4.156955 2.605472 2.805419 2.187650 4.543899 4.017523 3.499161 1.103752 3.106066 2.564027 4.518468 5.626553 4.721613 4.288397 4.173828 4.299254 3.094708 1.789881 0.000000 4.660830 3.938012 3.532108 2.189863 5.313689 5.255052 4.217325 1.104945 2.566403 2.487605 5.100088 6.369704 6.040202 5.623908 4.474728 5.234430 3.924764 1.782755 1.790327 0.000000 3.2049826 1.5490521 1.4758795 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2588 LenP2D= 9542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.16D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.559421329571 -385.622878302547 -0.063456972976 -385.753240014704 -0.130361712157 -385.755242462426 -0.002002447722 -385.757553135754 -0.002310673328 -385.757571440290 -0.000018304536 -385.757575980895 -0.000004540605 -385.757708250542 -0.000132269647 -385.757708410788 -0.000000160246 -385.757708402015 0.000000008773 -385.757708431740 -0.000000029725 -385.757708432790 -0.000000001050 -385.757708432848 -0.000000000058 -385.757708432853 -0.000000000004 -385.757708432848 0.000000000005 -385.757708433 15 3.845838656623e+02 -1.756529615482e+03 5.586355922884e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15919439. IVT= 52494 IEndB= 52494 NGot= 4160749568 MDV= 4145788545 LenX= 4145788545 LenY= 4145777288 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.52197333e-01 -2.08894490e-01 -2.78498501e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006498548 0.025325809 -0.003058731 0.010063668 -0.023288438 0.003768448 0.051730582 0.023129153 0.003785623 0.001260703 -0.007189394 -0.004053954 -0.023343539 -0.007578010 -0.017347106 -0.024669162 -0.010433430 0.013173785 -0.005887550 0.009090587 0.008327102 0.012685331 -0.004234525 -0.002689418 -0.000394940 0.006874837 -0.000051924 -0.005753756 -0.003377723 -0.004051650 -0.003377914 -0.009261566 -0.006780386 -0.004236950 0.005107847 -0.000888728 -0.009251882 0.004402221 0.005800633 0.000180218 -0.006638154 0.000583797 0.003700760 0.003570913 -0.003197072 -0.005971811 0.001059396 0.002105289 0.004738931 -0.003871896 -0.000240432 0.002928557 0.003541737 0.005026312 -0.003817609 -0.003557001 0.003470983 0.005914913 -0.002672362 -0.003682573 0.051730582 0.011216788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.770786064997 -385.770809659050 -0.000023594053 -385.770809456503 0.000000202547 -385.770809745151 -0.000000288648 -385.770809748689 -0.000000003538 -385.770809749295 -0.000000000606 -385.770809749334 -0.000000000039 -385.770809749335 -0.000000000002 -385.770809749 8 3.838737118942e+02 -1.735405438518e+03 5.486420344427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15917774. IVT= 52494 IEndB= 52494 NGot= 4160749568 MDV= 4145788545 LenX= 4145788545 LenY= 4145777288 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= 5460 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 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 -18.763679 -18.763391 -9.995448 -9.949618 -9.949319 -9.890658 -9.881999 -9.877851 -0.974680 -0.888394 -0.729010 -0.667943 -0.637392 -0.570364 -0.565906 -0.496688 -0.451082 -0.433621 -0.416146 -0.400547 -0.374756 -0.360857 -0.354956 -0.340048 -0.335762 -0.320538 -0.306402 -0.294668 -0.283397 -0.269831 -0.213388 -0.202760 0.043707 0.061766 0.094142 0.101907 0.104009 0.116540 0.127204 0.132517 0.146825 0.151052 0.160635 0.161331 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0.20948 -0.30983 -0.36749 -0.22977 1.17954 1.18305 -0.83396 1.08801 0.49695 0.71193 0.32471 -1.33403 0.15970 0.07892 0.17901 -0.33639 -0.08171 -0.07473 0.04193 0.00686 -0.10298 0.05307 0.07501 0.03945 -0.00757 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 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 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 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 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 1.13245 0.85928 0.94870 0.92834 0.99356 1.12897 1.27062 0.22166 0.36842 0.43556 1.13244 0.85929 0.94772 0.92874 0.97478 1.11936 1.30055 0.22536 0.34638 0.46075 1.17473 0.81380 0.77117 0.43937 0.80914 0.75546 0.83635 -0.04610 0.02656 0.03875 1.17429 0.81420 0.72935 0.60800 0.86847 0.91448 0.88215 0.06716 0.16801 0.15110 1.17443 0.81419 0.74997 0.59995 0.83912 0.82542 0.92212 0.14961 0.12231 0.12264 1.17443 0.81419 0.75026 0.59890 0.71145 0.96011 0.91442 0.06816 0.20156 0.12300 1.17422 0.81427 0.72835 0.68822 0.92993 0.90023 0.89575 0.22725 0.18175 0.18212 1.17424 0.81441 0.72384 0.68797 0.88518 0.91173 0.91086 0.17229 0.21389 0.20434 0.51166 0.28135 0.51293 0.27416 0.51469 0.27854 0.51388 0.25873 0.51475 0.27824 0.51395 0.25908 0.50760 0.26993 0.50923 0.26126 0.50873 0.26452 0.51203 0.27721 0.50827 0.24566 0.51082 0.27633 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C H H H H H H H H H H H H -0.287559 -0.295370 0.380762 -0.377200 -0.319758 -0.316493 -0.722092 -0.698748 0.206989 0.212913 0.206770 0.227392 0.207009 0.226968 0.222464 0.229515 0.226753 0.210767 0.246070 0.212849 0.00000 -3.93124354e-01 -1.91964535e-01 -4.47051816e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9992 -0.4879 -0.1136 1.1178 -43.0285 -52.0980 -50.2656 3.5384 -0.7035 3.3352 5.4355 -3.6339 -1.8016 3.5384 -0.7035 3.3352 -25.1189 -2.8927 -3.7753 -3.1991 -2.8755 -1.4487 -4.6451 -0.6770 -0.2879 -0.5923 -754.0173 -284.2169 -257.8094 2.2655 3.9412 14.7925 -14.6311 0.1852 -8.0168 -173.2016 -163.7883 -93.2314 -4.7532 -4.1212 0.4697 0 -385.7708097 6.76E-9 4.317E-5 4.0411818,-2.7017379,-1.339444,2.6306924,-0.5230115,2.4796685 C01 [X(C6H12O2)] -0.3931244 -0.1919645 -0.0447052 @ -0.000019998 -0.000034331 0.000062713 -0.000035536 0.000066218 -0.000085598 -0.000109173 -0.000088996 0.000028525 0.000094496 -0.000044775 -0.000017677 0.000031075 0.000117088 -0.000058991 0.000062678 -0.000098342 0.000088191 0.000016412 0.000096628 0.000043207 -0.000004418 0.000005902 -0.000023007 -0.000007755 0.000014893 -0.000001314 -0.000011635 -0.000013721 -0.000003284 -0.000004688 -0.000047876 -0.000000055 0.000012413 0.000007136 -0.000016659 -0.000022769 0.000031939 0.000007867 0.000010013 -0.000002464 0.000035380 -0.000001303 -0.000002737 -0.000029044 -0.000001575 0.000008287 -0.000013078 0.000007484 -0.000018574 -0.000035520 0.000003690 0.000005532 0.000010371 -0.000013408 0.000000266 0.000016153 -0.000006002 -0.000002074 -0.000008181 104.063 AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:20OOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000061067 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:20OOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22787.inp" -scrdir="/scratch/" chk=000061067-Freq.chk nprocshared=8 mem=31GB #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 000061067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 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 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 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 (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| 0.000160 0.000054 0.076630 0.027155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.130030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 417.1189013795 104 240 104 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:20OOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.383145 0.000000 1.495253 1.494529 0.000000 2.479238 2.450996 1.539262 0.000000 1.477937 2.355947 2.390875 3.313870 0.000000 2.353393 1.478042 2.391269 3.537359 1.537776 0.000000 2.434676 2.486680 1.529890 2.596710 3.537606 3.330616 0.000000 3.878859 2.980534 2.585294 1.543705 4.573092 4.369889 3.193627 0.000000 2.716285 3.403036 2.153915 1.106602 3.845171 4.350407 2.820933 2.192512 0.000000 2.628603 2.668272 2.145687 1.106260 3.054075 3.476644 3.508663 2.182170 1.780287 0.000000 2.139826 2.788998 2.883349 3.312736 1.108384 2.199861 4.266800 4.552519 3.870221 2.694340 0.000000 2.088846 3.325831 3.294060 4.304993 1.101765 2.229952 4.188860 5.624070 4.688887 4.065493 1.811831 0.000000 2.783622 2.137569 2.886403 4.274152 2.198804 1.108344 3.341550 5.061185 4.989599 4.406731 3.107272 2.475132 0.000000 3.324564 2.089274 3.292573 4.184590 2.230608 1.101791 4.321486 4.837135 5.104785 3.921314 2.477291 2.827079 1.812229 0.000000 2.689104 3.443985 2.173581 2.870336 4.048568 4.187443 1.104053 3.599135 2.648200 3.819968 4.731915 4.581974 4.207678 5.223960 0.000000 2.656358 2.711552 2.169265 3.533594 3.518358 3.146818 1.102771 4.174960 3.818467 4.306747 4.446472 3.953019 2.798088 4.168016 1.790481 0.000000 3.409174 2.774492 2.178366 2.865335 4.383059 3.902610 1.102759 2.884193 3.192705 3.871309 5.021614 5.133009 3.928743 4.753523 1.796250 1.791755 0.000000 4.295655 3.473904 2.919553 2.207570 5.191215 4.907305 2.962308 1.105114 2.532369 3.111566 5.354195 6.179176 5.407089 5.493069 3.254458 3.971977 2.372337 0.000000 4.156955 2.605472 2.805419 2.187650 4.543900 4.017523 3.499161 1.103752 3.106066 2.564027 4.518468 5.626553 4.721613 4.288398 4.173827 4.299254 3.094707 1.789881 0.000000 4.660829 3.938012 3.532108 2.189862 5.313689 5.255051 4.217325 1.104945 2.566402 2.487605 5.100088 6.369704 6.040202 5.623908 4.474727 5.234430 3.924763 1.782755 1.790326 0.000000 C6H12O2 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 0 104.063 AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:20OOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.2049833 1.5490520 1.4758796 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= 2628 NPrTT= 13084 LenC2= 2588 LenP2D= 9542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.16D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.585450377418 -385.640160131662 -0.054709754243 -385.762899415608 -0.122739283946 -385.767472716051 -0.004573300443 -385.770765445345 -0.003292729294 -385.770791762246 -0.000026316901 -385.770797013631 -0.000005251385 -385.770797973765 -0.000000960134 -385.770789815180 0.000008158585 -385.770789909076 -0.000000093896 -385.770789900300 0.000000008776 -385.770789918095 -0.000000017795 -385.770789918377 -0.000000000282 -385.770789918397 -0.000000000019 -385.770789918397 -0.000000000001 -385.770789918 15 3.838738008298e+02 -1.735405546290e+03 5.486420541626e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15917950. IVT= 52670 IEndB= 52670 NGot= 4160749568 MDV= 4145788369 LenX= 4145788369 LenY= 4145777112 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15917196. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.66D-15 1.59D-09 XBig12= 6.33D+01 1.78D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 5.74D+00 3.69D-01. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 1.33D-02 1.65D-02. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 2.83D-06 2.18D-04. 25 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 1.14D-10 1.30D-06. 3 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 5.24D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 268 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.292 -3.228 65.517 -0.411 -0.470 62.198 115.983 -5.341 102.543 0.937 5.287 102.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT313.800S Sun Jun 4 08:10:33 2017 -18.76369 -18.76339 -9.99544 -9.94962 -9.94932 -9.89066 -9.88199 -9.87785 -0.97468 -0.88840 -0.72901 -0.66794 -0.63739 -0.57036 -0.56591 -0.49669 -0.45108 -0.43362 -0.41614 -0.40055 -0.37475 -0.36086 -0.35495 -0.34004 -0.33576 -0.32054 -0.30640 -0.29467 -0.28340 -0.26983 -0.21339 -0.20276 0.04371 0.06177 0.09415 0.10191 0.10402 0.11654 0.12721 0.13252 0.14684 0.15106 0.16065 0.16133 0.17807 0.18179 0.19933 0.20402 0.20616 0.21277 0.22452 0.23084 0.25275 0.27506 0.28489 0.29696 0.29961 0.31309 0.32288 0.34194 0.36796 0.37661 0.39833 0.41919 0.42393 0.42830 0.46167 0.48728 0.52137 0.59197 0.67096 0.79583 0.81392 0.85077 0.86696 0.89225 0.90696 0.93152 0.93998 0.99399 1.01024 1.04429 1.05198 1.07500 1.10117 1.11881 1.12203 1.12458 1.16681 1.17666 1.18788 1.25250 1.28269 1.39648 1.67232 1.80187 22.42075 22.50708 22.57936 22.59748 22.63590 22.67279 41.53022 41.57612 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 O O C C C C C C H H H H H H H H H H H H -0.287643 -0.295426 0.380976 -0.377326 -0.319626 -0.316603 -0.722009 -0.698623 0.207001 0.212922 0.206745 0.227357 0.207021 0.227008 0.222417 0.229488 0.226724 0.210744 0.246024 0.212830 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.287643 -0.295426 0.380976 0.042598 0.114477 0.117425 -0.043380 -0.029026 0.00000 3.91625173e-01 -1.95944629e-01 -4.13763987e-02 8.12919795e+01 -3.22801079e+00 6.55166013e+01 -4.11362138e-01 -4.69760532e-01 6.21978687e+01 -21.9907 -14.4711 -0.0003 0.0007 0.0008 10.9180 46.8599 86.6475 176.7946 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 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 46.4315 86.5736 176.7455 185.4842 222.6681 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