Gaussian 09 GINC-KIMIK2075 CBGUSER 000012580 EM64L-G09RevD.01 21-Apr-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 124.09570000000001 0 1 AuxInfo=1/0/N:7,3,2,5,6,8,9,4,10,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OCCC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s1s8s9;s2;s2;s3;s3;s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-405.inp" -scrdir="/scratch/" chk=000012580.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 000012580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 0 0 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 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 22 3 4 11 12 7 13 14 5 6 8 15 9 16 17 18 19 10 20 10 21 1.3611 0.9727 1.5352 1.4911 1.0978 1.0979 1.5205 1.0968 1.0969 1.3949 1.3949 1.3948 1.0869 1.3948 1.0868 1.0946 1.0946 1.0944 1.3948 1.0867 1.3948 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 4 4 11 2 2 2 7 7 13 2 2 5 4 4 8 4 4 9 3 3 3 17 17 18 5 5 10 6 6 10 1 1 8 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 22 4 11 12 11 12 12 7 13 14 13 14 14 5 6 6 8 15 15 9 16 16 17 18 19 18 19 19 10 20 20 10 21 21 8 9 9 108.9011 112.263 109.7454 109.7377 109.6291 109.7731 105.4685 111.9698 109.9369 109.9836 109.1116 108.9514 106.7406 120.0114 119.9903 119.9982 119.9965 120.7025 119.3009 119.997 120.7071 119.2958 110.9622 110.9516 110.2902 108.3174 108.1085 108.108 120.0079 119.276 120.7161 120.0061 119.6639 120.3299 119.9698 120.0361 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 4 4 4 11 11 11 12 12 12 3 3 11 11 12 12 2 2 2 13 13 13 14 14 14 2 2 6 6 2 2 5 5 4 4 15 15 4 4 16 16 5 5 20 20 6 6 21 21 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 8 9 7 13 14 7 13 14 7 13 14 5 6 5 6 5 6 17 18 19 17 18 19 17 18 19 8 15 8 15 9 16 9 16 10 20 10 20 10 21 10 21 1 9 1 9 1 8 1 8 -0.0274 -179.9808 178.5934 -59.948 57.306 56.4116 177.8702 -64.8758 -59.0461 62.4124 179.6664 -90.0401 89.9993 32.2078 -147.7528 147.6195 -32.3411 -60.3037 60.1653 179.9271 177.7638 -61.7672 57.9946 61.5772 -177.9537 -58.1919 -179.9522 0.1527 0.0084 -179.8867 179.9615 -0.1497 0.0009 179.8897 -0.0131 -179.9644 179.8835 -0.0677 -0.0056 179.9526 -179.8959 0.0622 -179.945 0.0084 0.0056 179.959 179.9543 0.0009 -0.0036 -179.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3393 LenP2D= 12090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.72D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00495 0.00877 0.01644 0.02128 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02166 0.02206 0.03551 0.04127 0.04856 0.05541 0.05568 0.05598 0.08349 0.09364 0.12214 0.12883 0.13922 0.16000 0.16000 0.16000 0.16000 0.16004 0.16078 0.17238 0.20908 0.21988 0.22107 0.22251 0.23807 0.24859 0.24988 0.28751 0.30530 0.33564 0.33923 0.33979 0.34029 0.34129 0.34284 0.34304 0.34491 0.35113 0.35186 0.35230 0.35445 0.41406 0.42222 0.43813 0.46540 0.47104 0.48019 0.51312 0.53138 RFO step: Lambda=-1.78921096D-06. 1 2 0.00126940 0.00000092 0.00000067 0.00000024 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 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 2.66078 1.86956 2.93781 2.87505 2.09459 2.09447 2.91657 2.09394 2.09403 2.67941 2.68370 2.66883 2.07328 2.66390 2.07358 2.09132 2.09124 2.08904 2.67504 2.07582 2.67074 2.06764 1.93235 1.96870 1.89416 1.89363 1.92163 1.92066 1.86166 1.96474 1.90205 1.90198 1.91893 1.91887 1.85384 2.11388 2.11387 2.05483 2.12049 2.08403 2.07865 2.12384 2.08290 2.07643 1.93908 1.93880 1.94197 1.87815 1.88165 1.88148 2.08565 2.09734 2.10019 2.08443 2.12156 2.07719 2.14557 2.04048 2.09713 0.00341 3.14060 -3.14001 -1.00631 1.00961 1.00899 -3.14049 -1.12457 -1.00745 1.12625 -3.14102 -1.55662 1.54676 0.56206 -2.61775 2.60928 -0.57053 -1.04657 1.04360 3.13990 3.11247 -1.08054 1.01576 1.07744 -3.11558 -1.01928 3.10368 -0.04289 -0.00096 3.13566 -3.10356 0.04310 0.00107 -3.13546 -0.00045 3.13616 -3.13709 -0.00047 0.00024 -3.13634 3.13678 0.00021 3.13885 0.00179 0.00224 -3.13482 -3.13901 -0.00169 -0.00231 3.13501 0.00067 -0.00009 0.00018 0.00002 -0.00009 -0.00007 -0.00001 -0.00008 -0.00007 -0.00027 0.00026 0.00038 -0.00005 -0.00001 -0.00010 -0.00008 -0.00007 -0.00006 -0.00013 -0.00009 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 0.00006 0.00007 -0.00004 0.00008 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00007 0.00009 -0.00008 0.00001 0.00008 -0.00005 -0.00004 0.00009 0.00000 0.00001 0.00008 -0.00001 -0.00005 -0.00005 -0.00002 -0.00008 0.00010 -0.00003 0.00013 -0.00010 -0.00004 -0.00004 0.00009 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 0.00004 0.00005 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00117 0.00030 0.00012 -0.00038 -0.00014 -0.00013 -0.00023 -0.00006 -0.00005 -0.00023 -0.00001 -0.00006 0.00004 -0.00037 0.00005 -0.00005 -0.00005 -0.00006 -0.00068 -0.00021 0.00010 -0.00016 -0.00049 -0.00031 -0.00022 -0.00027 0.00019 0.00017 0.00048 -0.00019 -0.00020 -0.00023 0.00034 0.00028 0.00001 0.00002 0.00000 -0.00004 0.00034 -0.00032 -0.00002 -0.00010 -0.00027 0.00036 -0.00001 -0.00011 0.00016 -0.00011 0.00003 0.00004 -0.00056 0.00036 0.00021 -0.00022 0.00077 -0.00054 0.00004 -0.00062 0.00058 0.00017 0.00010 0.00085 0.00101 0.00079 0.00098 0.00114 0.00091 0.00068 0.00084 0.00061 -0.00002 -0.00064 -0.00039 -0.00101 0.00041 -0.00021 0.00028 0.00005 0.00014 0.00042 0.00019 0.00028 0.00005 -0.00017 -0.00008 -0.00075 -0.00098 -0.00015 -0.00038 0.00075 0.00099 0.00015 0.00039 -0.00006 -0.00005 0.00017 0.00018 0.00005 0.00004 -0.00018 -0.00019 0.00020 0.00027 0.00019 0.00026 -0.00020 -0.00027 -0.00019 -0.00026 0.00084 -0.00033 0.00077 0.00020 -0.00015 -0.00009 -0.00001 -0.00017 -0.00013 -0.00041 0.00069 0.00088 -0.00011 0.00011 -0.00028 -0.00015 -0.00011 -0.00011 0.00008 -0.00013 -0.00001 0.00011 -0.00021 0.00007 -0.00016 -0.00018 0.00046 0.00060 -0.00086 0.00041 0.00002 0.00001 -0.00027 -0.00015 -0.00004 -0.00014 -0.00033 0.00049 -0.00053 0.00015 0.00038 -0.00018 -0.00014 0.00032 0.00000 0.00014 0.00039 0.00002 -0.00030 -0.00028 0.00011 -0.00070 0.00059 -0.00013 0.00053 -0.00040 -0.00009 -0.00014 0.00023 0.00032 0.00028 -0.00043 -0.00048 -0.00051 -0.00094 -0.00099 -0.00103 0.00026 0.00021 0.00017 -0.00214 -0.00133 -0.00197 -0.00116 -0.00239 -0.00158 0.00061 0.00073 0.00073 0.00050 0.00062 0.00061 0.00079 0.00092 0.00091 0.00064 0.00067 -0.00012 -0.00010 -0.00063 -0.00067 0.00014 0.00009 0.00000 -0.00006 -0.00002 -0.00008 -0.00004 -0.00001 0.00001 0.00003 0.00006 0.00010 0.00013 0.00017 -0.00005 -0.00009 -0.00007 -0.00011 0.00200 -0.00003 0.00089 -0.00019 -0.00029 -0.00022 -0.00024 -0.00023 -0.00018 -0.00065 0.00069 0.00082 -0.00007 -0.00026 -0.00024 -0.00019 -0.00017 -0.00017 -0.00059 -0.00034 0.00009 -0.00005 -0.00069 -0.00024 -0.00039 -0.00044 0.00065 0.00077 -0.00039 0.00022 -0.00018 -0.00022 0.00007 0.00012 -0.00004 -0.00012 -0.00034 0.00046 -0.00019 -0.00017 0.00036 -0.00027 -0.00041 0.00068 -0.00001 0.00003 0.00055 -0.00009 -0.00027 -0.00024 -0.00045 -0.00035 0.00080 -0.00035 0.00129 -0.00095 -0.00005 -0.00076 0.00081 0.00048 0.00037 0.00042 0.00053 0.00027 0.00004 0.00015 -0.00011 0.00093 0.00104 0.00078 -0.00216 -0.00197 -0.00236 -0.00217 -0.00197 -0.00179 0.00088 0.00078 0.00087 0.00091 0.00081 0.00090 0.00085 0.00074 0.00083 -0.00011 -0.00031 -0.00027 -0.00048 0.00012 0.00031 0.00029 0.00048 -0.00006 -0.00010 0.00015 0.00010 0.00002 0.00003 -0.00017 -0.00016 0.00026 0.00038 0.00031 0.00043 -0.00025 -0.00036 -0.00026 -0.00036 2.66278 1.86953 2.93870 2.87486 2.09430 2.09425 2.91634 2.09371 2.09385 2.67876 2.68439 2.66965 2.07321 2.66363 2.07334 2.09113 2.09107 2.08887 2.67445 2.07548 2.67084 2.06758 1.93165 1.96846 1.89378 1.89318 1.92228 1.92143 1.86127 1.96496 1.90187 1.90176 1.91900 1.91899 1.85381 2.11377 2.11353 2.05529 2.12030 2.08386 2.07902 2.12357 2.08249 2.07712 1.93907 1.93882 1.94252 1.87806 1.88138 1.88123 2.08520 2.09699 2.10099 2.08408 2.12286 2.07624 2.14552 2.03972 2.09794 0.00390 3.14098 -3.13959 -1.00578 1.00988 1.00903 -3.14035 -1.12469 -1.00652 1.12729 -3.14023 -1.55877 1.54479 0.55970 -2.61992 2.60730 -0.57232 -1.04568 1.04438 3.14077 3.11339 -1.07973 1.01665 1.07828 -3.11484 -1.01845 3.10357 -0.04320 -0.00123 3.13519 -3.10344 0.04341 0.00136 -3.13498 -0.00051 3.13606 -3.13694 -0.00037 0.00025 -3.13630 3.13661 0.00005 3.13911 0.00217 0.00255 -3.13439 -3.13926 -0.00204 -0.00256 3.13465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000674 0.000096 0.004533 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.852038e-06 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 22 3 4 11 12 7 13 14 5 6 8 15 9 16 17 18 19 10 20 10 21 1.408 0.9893 1.5546 1.5214 1.1084 1.1083 1.5434 1.1081 1.1081 1.4179 1.4202 1.4123 1.0971 1.4097 1.0973 1.1067 1.1066 1.1055 1.4156 1.0985 1.4133 1.0941 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 10 3 3 3 4 4 11 2 2 2 7 7 13 2 2 5 4 4 8 4 4 9 3 3 3 17 17 18 5 5 10 6 6 10 1 1 8 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 22 4 11 12 11 12 12 7 13 14 13 14 14 5 6 6 8 15 15 9 16 16 17 18 19 18 19 19 10 20 20 10 21 21 8 9 9 110.7153 112.7981 108.5276 108.4969 110.1015 110.0455 106.6651 112.5713 108.9795 108.9753 109.9466 109.943 106.2174 121.1165 121.1158 117.7331 121.4953 119.4061 119.098 121.6872 119.3414 118.9708 111.1012 111.0849 111.2666 107.61 107.8107 107.8006 119.4987 120.1687 120.332 119.4288 121.5566 119.014 122.9319 116.9108 120.1568 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 22 22 4 4 4 11 11 11 12 12 12 3 3 11 11 12 12 2 2 2 13 13 13 14 14 14 2 2 6 6 2 2 5 5 4 4 15 15 4 4 16 16 5 5 20 20 6 6 21 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 8 9 7 13 14 7 13 14 7 13 14 5 6 5 6 5 6 17 18 19 17 18 19 17 18 19 8 15 8 15 9 16 9 16 10 20 10 20 10 21 10 21 1 9 1 9 1 8 1 0.1956 179.9434 -179.9093 -57.6574 57.8463 57.811 -179.937 -64.4334 -57.7226 64.5294 -179.967 -89.1876 88.623 32.2035 -149.9859 149.5006 -32.6888 -59.9639 59.7939 179.9031 178.3315 -61.9106 58.1986 61.7327 -178.5095 -58.4003 177.8275 -2.4574 -0.0549 179.6602 -177.8211 2.4692 0.0613 -179.6484 -0.0259 179.689 -179.7418 -0.0269 0.0135 -179.6988 179.7242 0.0119 179.8427 0.1028 0.1282 -179.6117 -179.8518 -0.0966 -0.1321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:7,3,2,5,6,8,9,4,10,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OCCC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s1s8s9;s2;s2;s3;s3;s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641990 0.000000 6.384053 1.535158 0.000000 4.150879 1.491111 2.512888 0.000000 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2.186562 4.808773 5.554619 5.719611 5.002228 2.497878 5.012773 6.927079 7.464888 7.494788 0.000000 2.598488 4.751376 5.460775 3.467911 3.915008 2.190597 6.861845 3.435922 1.094145 2.166701 5.565600 4.823052 5.004163 5.722283 5.012038 2.513923 7.473899 6.934380 7.497169 4.342796 0.000000 0.989330 6.230839 6.947272 4.727683 3.941320 4.420039 8.458857 2.541162 3.244321 1.986652 6.591340 6.809408 6.874491 6.660720 4.659749 5.373772 8.751289 8.915668 9.063961 2.383605 3.569976 0.000000 4.0793565 0.5862491 0.5432749 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3389 LenP2D= 12003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.63D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.565321772088 -424.641956860708 -0.076635088620 -424.789197113966 -0.147240253257 -424.794438864477 -0.005241750511 -424.801498296957 -0.007059432480 -424.801892396147 -0.000394099190 -424.801902401392 -0.000010005245 -424.801905304047 -0.000002902655 -424.801815060275 0.000090243772 -424.801815227809 -0.000000167535 -424.801815245080 -0.000000017271 -424.801815351388 -0.000000106308 -424.801815354138 -0.000000002750 -424.801815354258 -0.000000000121 -424.801815354280 -0.000000000022 -424.801815354289 -0.000000000009 -424.801815354 16 4.232474628423e+02 -1.979192203056e+03 6.359667414725e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31097579. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52197068e-01 6.16358992e-01 3.62635248e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029660172 -0.016289126 0.005503516 -0.005917897 0.000325571 -0.002642750 -0.002285986 0.000187544 -0.001295037 -0.014302171 0.000590825 -0.006970452 0.004187433 0.006345855 0.001564583 0.006561617 -0.004114999 0.002113923 -0.004414495 -0.000225418 0.002245824 -0.005046887 0.011896878 -0.000260832 0.005267661 -0.016580724 0.001706983 -0.015732572 0.002061927 -0.002808810 -0.003856906 0.006230111 -0.001881185 -0.003595912 -0.006124816 -0.001866279 0.004014586 -0.005158044 0.003553023 0.004311504 0.004973320 0.003518561 -0.004310548 0.004597403 -0.001409115 -0.003763131 -0.004748709 -0.001281997 -0.002923481 0.005519048 -0.004172950 -0.003217513 -0.005315484 -0.004337602 -0.005925196 0.000008974 0.005041719 0.005592069 0.006882095 0.000879278 0.005644205 -0.003170317 0.000913458 0.010053449 0.012108087 0.001886142 0.029660172 0.006973443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -424.809775683737 -424.809816148140 -0.000040464403 -424.809811791775 0.000004356365 -424.809824520705 -0.000012728930 -424.809805222626 0.000019298079 -424.809805348471 -0.000000125845 -424.809805381090 -0.000000032619 -424.809805454443 -0.000000073353 -424.809805457932 -0.000000003489 -424.809805458071 -0.000000000139 -424.809805458108 -0.000000000037 -424.809805458105 0.000000000003 -424.809805458 12 4.225625395262e+02 -1.961802380981e+03 6.277134021044e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31095697. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 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 V V V V V -18.788974 -9.963575 -9.906821 -9.905320 -9.904216 -9.902068 -9.899771 -9.893605 -9.890810 -9.881049 -0.965920 -0.774217 -0.714892 -0.675399 -0.668694 -0.606678 -0.559437 -0.538707 -0.515593 -0.489266 -0.432123 -0.418722 -0.396905 -0.386121 -0.373322 -0.365208 -0.354191 -0.344171 -0.333823 -0.314416 -0.300677 -0.293892 -0.288098 -0.279530 -0.273146 -0.224417 -0.188500 -0.036490 -0.021074 0.034448 0.085159 0.091941 0.101736 0.110486 0.123598 0.140813 0.146815 0.148944 0.158656 0.167405 0.175224 0.179724 0.192034 0.193385 0.208584 0.216908 0.230023 0.252345 0.257358 0.274158 0.278144 0.300186 0.302040 0.312904 0.323484 0.334589 0.335323 0.346737 0.354123 0.373582 0.375441 0.392406 0.397683 0.405829 0.417854 0.433935 0.434727 0.442620 0.467739 0.476313 0.508253 0.520861 0.547211 0.577312 0.617872 0.647297 0.652288 0.679761 0.703750 0.717647 0.756995 0.764099 0.859009 0.876485 0.904773 0.921642 0.945272 0.971833 0.994901 1.028383 1.046848 1.057098 1.062446 1.083161 1.114256 1.119030 1.163202 1.164978 1.178290 1.251100 1.340725 1.399427 1.467426 1.718565 22.301865 22.507318 22.558667 22.577211 22.629742 22.660036 22.677819 22.698650 22.781884 41.521493 29.117028 15.957520 15.954921 15.955699 15.955203 15.955161 15.954783 15.957218 15.958974 15.957785 2.582169 1.520447 1.429980 1.600657 1.594925 1.551342 1.480667 1.540283 1.368758 1.450470 1.230477 1.267749 1.145985 1.245066 1.184685 1.049291 1.296526 1.393317 1.309871 1.657359 1.232706 1.485698 1.565027 1.104877 1.494057 1.132788 1.641800 1.364912 1.637398 1.464460 1.181605 1.182775 1.514378 1.094021 1.070997 1.140354 1.227674 1.557443 1.286738 1.340346 1.488529 0.901206 1.260789 1.090007 1.511052 1.269742 1.134812 1.298128 1.323237 1.261653 1.273657 1.295763 1.104808 1.385143 1.571099 1.322372 1.309250 1.557913 1.913925 1.542115 1.722047 1.997788 2.238445 2.081142 1.610272 1.559915 2.095427 2.351724 2.125180 2.063253 2.165476 1.877214 1.994759 2.414051 2.754335 2.727135 2.295791 1.743540 2.602971 2.591743 2.367261 2.299334 3.102223 3.068757 2.800418 2.816527 2.969783 3.003166 3.063481 2.745350 2.906700 2.844669 2.638890 2.761114 2.610566 2.544814 2.629213 2.708929 2.590880 2.575177 2.698502 2.713161 2.911267 5.073299 57.408260 57.413225 57.406971 57.408297 57.400703 57.382812 57.382478 57.396198 57.382672 105.845700 4.225625395262D+02 PT343.300S 2017-04-21T09:37:27.000+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 22 O C C C C C C C C C H H H H H H H H H H H H -0.413853 -0.546184 -0.371602 0.541870 -0.410176 -0.403812 -0.690343 -0.429775 -0.362348 0.306483 0.201585 0.204195 0.215452 0.214894 0.239142 0.242301 0.211501 0.212299 0.221137 0.216548 0.248961 0.351726 0.00000 -9.90207 -9.89977 -9.89360 -9.89081 -9.88105 -0.96592 -0.77422 -0.71489 -0.67540 -0.66869 -0.60668 -0.55944 -0.53871 -0.51559 -0.48927 -0.43212 -0.41872 -0.39690 -0.38612 -0.37332 -0.36521 -0.35419 -0.34417 -0.33382 -0.31442 -0.30068 -0.29389 -0.28810 -0.27953 -0.27315 -0.22442 -0.18850 -0.03649 -0.02107 0.03445 0.08516 0.09194 0.10174 0.11049 0.12360 0.14081 0.14682 0.14894 0.15866 0.16740 0.17522 0.17972 0.19203 0.19338 0.20858 0.21691 0.23002 0.25234 0.25736 0.27416 0.27814 0.30019 0.30204 0.31290 0.32348 0.33459 0.33532 0.34674 0.35412 0.37358 0.37544 0.39241 0.39768 0.40583 0.41785 0.43394 0.43473 0.44262 0.46774 0.47631 0.50825 0.52086 0.54721 0.57731 0.61787 0.64730 0.65229 0.67976 0.70375 0.71765 0.75700 0.76410 0.85901 0.87648 0.90477 0.92164 0.94527 0.97183 0.99490 1.02838 1.04685 1.05710 1.06245 1.08316 1.11426 1.11903 1.16320 1.16498 1.17829 1.25110 1.34073 1.39943 1.46743 1.71856 22.30186 22.50732 22.55867 22.57721 22.62974 22.66004 22.67782 22.69865 22.78188 41.52149 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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|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|V|V|V|V|V -18.78897 -9.96357 -9.90682 -9.90532 -9.90422 -9.90207 -9.89977 -9.89360 -9.89081 -9.88105 -0.96592 -0.77422 -0.71489 -0.67540 -0.66869 -0.60668 -0.55944 -0.53871 -0.51559 -0.48927 -0.43212 -0.41872 -0.39690 -0.38612 -0.37332 -0.36521 -0.35419 -0.34417 -0.33382 -0.31442 -0.30068 -0.29389 -0.28810 -0.27953 -0.27315 -0.22442 -0.18850 -0.03649 -0.02107 0.03445 0.08516 0.09194 0.10174 0.11049 0.12360 0.14081 0.14682 0.14894 0.15866 0.16740 0.17522 0.17972 0.19203 0.19338 0.20858 0.21691 0.23002 0.25234 0.25736 0.27416 0.27814 0.30019 0.30204 0.31290 0.32348 0.33459 0.33532 0.34674 0.35412 0.37358 0.37544 0.39241 0.39768 0.40583 0.41785 0.43394 0.43473 0.44262 0.46774 0.47631 0.50825 0.52086 0.54721 0.57731 0.61787 0.64730 0.65229 0.67976 0.70375 0.71765 0.75700 0.76410 0.85901 0.87648 0.90477 0.92164 0.94527 0.97183 0.99490 1.02838 1.04685 1.05710 1.06245 1.08316 1.11426 1.11903 1.16320 1.16498 1.17829 1.25110 1.34073 1.39943 1.46743 1.71856 22.30186 22.50732 22.55867 22.57721 22.62974 22.66004 22.67782 22.69865 22.78188 41.52149 0.58057 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12681 0.02157 -0.01655 -0.00022 0.02108 0.01502 0.00646 -0.01125 0.00223 -0.00615 0.02088 -0.00028 -0.01488 0.00084 0.00381 -0.00634 -0.01517 0.01683 -0.01387 0.02994 0.00172 -0.02118 -0.01549 0.00397 -0.00045 -0.00001 -0.00004 -0.00004 -0.00032 0.05136 -0.01344 0.00354 0.00319 0.01427 -0.00238 0.01420 -0.00119 0.02826 0.00103 0.00511 0.01342 0.00128 -0.00343 -0.00343 0.01365 0.01021 0.00245 -0.01010 -0.00312 0.00053 -0.00764 -0.00591 -0.00092 -0.01682 -0.01253 -0.00063 -0.00434 0.00096 0.00327 0.00364 0.00539 -0.00171 0.00560 -0.00194 -0.00279 0.00051 0.00324 -0.00410 -0.00117 -0.00743 -0.01783 0.00582 0.00116 0.00511 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88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85944 0.94850 0.89895 1.02629 1.11980 1.30730 0.28876 0.33037 0.52522 1.17427 0.81418 0.72219 0.68763 0.86186 0.92971 0.87934 0.07625 0.25073 0.14053 1.17433 0.81428 0.72748 0.60186 0.85260 0.92248 0.86806 0.05403 0.21222 0.12947 1.17440 0.81401 0.75421 0.39724 0.89829 0.90670 0.77678 -0.14846 -0.27079 0.18665 1.17440 0.81405 0.75223 0.54653 0.90723 0.93133 0.76924 0.09467 0.15122 0.24808 1.17440 0.81405 0.75224 0.54937 0.91149 0.93038 0.76558 0.09344 0.14611 0.25052 1.17426 0.81438 0.72539 0.68279 0.86877 0.91593 0.91534 0.13476 0.22836 0.22465 1.17433 0.81416 0.74438 0.52908 0.91470 0.90630 0.81217 0.11998 0.09522 0.27502 1.17435 0.81413 0.74963 0.53516 0.91732 0.91929 0.79135 0.07663 0.12379 0.24509 1.17448 0.81406 0.77551 0.32214 0.75441 0.96291 0.80679 -0.00448 -0.07525 0.19215 0.51311 0.28762 0.51294 0.28685 0.51391 0.27536 0.51399 0.27676 0.51626 0.25325 0.51621 0.25130 0.51074 0.27972 0.51070 0.27911 0.51092 0.26919 0.51361 0.27130 0.51165 0.24102 0.48550 0.16345 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 O C C C C C C C C C H H H H H H H H H H H H -0.436938 -0.536698 -0.356817 0.510972 -0.388995 -0.387595 -0.684627 -0.385339 -0.346736 0.277276 0.199264 0.200205 0.210725 0.209253 0.230484 0.232492 0.209537 0.210185 0.219893 0.215085 0.247330 0.351043 0.00000 -2.54112263e-01 6.18882525e-01 7.80424380e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6459 1.5730 0.0198 1.7006 -57.7611 -54.0502 -64.3137 7.3066 1.2559 0.9423 0.9472 4.6581 -5.6053 7.3066 1.2559 0.9423 41.0577 -1.8156 0.6293 18.6466 30.7793 3.2182 4.2975 -0.3155 -1.0668 4.1519 -2260.3422 -309.5861 -157.3248 129.4783 11.1713 -1.6862 0.8641 -2.0915 1.2612 -396.2749 -409.6557 -87.7418 17.3726 10.3459 0.8756 0 -424.8098055 5.587E-9 2.006E-4 0.704222,3.4632172,-4.1674392,5.4322476,0.933721,0.7005869 C01 [X(C9H12O1)] -0.2541123 0.6188825 0.0078042 @ 0.000691580 0.000052129 0.000139758 0.000272613 -0.000001596 -0.000224132 -0.000131908 -0.000017597 0.000150711 0.000134148 0.000468423 0.000098514 -0.000565199 -0.000058733 -0.000142192 0.000086006 -0.000368408 0.000035877 0.000025673 -0.000002770 0.000038509 0.000629341 -0.000109462 0.000125676 -0.000084481 -0.000083748 -0.000019322 -0.000814335 0.000110676 -0.000159495 -0.000060556 -0.000103722 0.000041507 -0.000071786 0.000104301 0.000006522 -0.000015039 0.000060596 -0.000056231 -0.000007208 -0.000055218 -0.000040765 -0.000005823 -0.000056380 -0.000001764 -0.000001415 0.000119163 -0.000001063 0.000004178 -0.000060778 0.000045871 -0.000003919 0.000050183 0.000049548 -0.000026394 0.000007200 -0.000082716 -0.000114472 -0.000035209 -0.000027800 0.000092284 0.000062589 0.000018066 -0.000033288 -0.000081640 0.000004921 124.09570000000001 AuxInfo=1/0/N:7,3,2,5,6,8,9,4,10,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OCCC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s1s8s9;s2;s2;s3;s3;s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000012580 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:7,3,2,5,6,8,9,4,10,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OCCC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s1s8s9;s2;s2;s3;s3;s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-776.inp" -scrdir="/scratch/" chk=000012580-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 000012580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 0 0 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 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| 0.000814 0.000201 0.031067 0.013680 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.188276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.7166489462 124 288 124 37 37 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 22 22 22 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 0 124.09570000000001 AuxInfo=1/0/N:7,3,2,5,6,8,9,4,10,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OCCC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s1s8s9;s2;s2;s3;s3;s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.777552 0.000000 6.508879 1.554622 0.000000 4.256910 1.521411 2.562131 0.000000 3.753237 2.560207 3.411442 1.417883 0.000000 3.700283 2.562154 3.408064 1.420155 2.429262 0.000000 8.026078 2.576976 1.543384 3.935057 4.777608 4.774439 0.000000 2.480627 3.864772 4.646405 2.469255 1.412284 2.817070 6.093788 0.000000 2.404426 3.865475 4.643043 2.471273 2.820991 1.409673 6.089951 2.451805 0.000000 1.408024 4.371035 5.149850 2.850155 2.442788 2.437699 6.650956 1.415573 1.413297 0.000000 6.268825 1.108409 2.177274 2.168502 2.713367 3.420989 2.790338 4.105238 4.607326 4.875769 0.000000 6.245138 1.108349 2.176828 2.167743 3.416701 2.715846 2.789130 4.603687 4.104804 4.873120 1.778094 0.000000 6.329840 2.182922 1.108064 2.786623 3.796854 3.174578 2.185560 4.823739 4.345576 5.046051 3.089518 2.528447 0.000000 6.354576 2.182904 1.108113 2.788047 3.182031 3.794542 2.185550 4.353485 4.822829 5.049967 2.528241 3.089185 1.772444 0.000000 4.643812 2.765049 3.486818 2.177544 1.097136 3.427456 4.656750 2.169165 3.918082 3.432782 2.513032 3.744950 4.130857 3.063401 0.000000 4.568645 2.766203 3.479020 2.179008 3.426798 1.097290 4.648838 3.914316 2.165565 3.427293 3.749115 2.516731 3.050174 4.123861 4.339310 0.000000 8.410790 2.843783 2.199231 4.259228 4.890291 5.313785 1.106681 6.275150 6.612164 7.018696 2.603807 3.154427 3.111654 2.552198 4.540012 5.320653 0.000000 8.391281 2.842176 2.198991 4.257110 5.313061 4.885894 1.106637 6.611786 6.269002 7.015068 3.153623 2.600766 2.553115 3.111511 5.323584 4.531769 1.786175 0.000000 8.643644 3.540741 2.200406 4.755330 5.524159 5.518516 1.105473 6.773058 6.767052 7.312989 3.806813 3.804954 2.531526 2.532764 5.385080 5.372813 1.787521 1.787369 0.000000 2.745738 4.741065 5.455899 3.460822 2.181848 3.915529 6.855766 1.098477 3.448686 2.186562 4.808773 5.554619 5.719611 5.002228 2.497879 5.012774 6.927079 7.464888 7.494788 0.000000 2.598488 4.751377 5.460776 3.467911 3.915008 2.190598 6.861845 3.435922 1.094146 2.166702 5.565600 4.823053 5.004164 5.722284 5.012039 2.513924 7.473899 6.934380 7.497169 4.342797 0.000000 0.989331 6.230839 6.947272 4.727682 3.941320 4.420039 8.458857 2.541162 3.244321 1.986651 6.591339 6.809408 6.874490 6.660719 4.659749 5.373772 8.751288 8.915668 9.063961 2.383605 3.569976 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:7,3,2,5,6,8,9,4,10,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OCCC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s5;s6;s1s8s9;s2;s2;s3;s3;s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.0793579 0.5862491 0.5432749 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= 3570 NPrTT= 18012 LenC2= 3389 LenP2D= 12003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.63D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.592754592518 -424.660512028531 -0.067757436013 -424.797084674407 -0.136572645877 -424.802889612777 -0.005804938370 -424.809327385062 -0.006437772285 -424.809806200207 -0.000478815145 -424.809821097337 -0.000014897130 -424.809823970507 -0.000002873169 -424.809804078982 0.000019891524 -424.809804202501 -0.000000123518 -424.809804230562 -0.000000028061 -424.809804323049 -0.000000092487 -424.809804325223 -0.000000002174 -424.809804325364 -0.000000000141 -424.809804325391 -0.000000000027 -424.809804325388 0.000000000003 -424.809804325 16 4.225625416798e+02 -1.961802408974e+03 6.277134140226e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31095905. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31092856. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 2.33D+02 1.09D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 7.27D+01 1.81D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 2.59D-01 5.59D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 6.44D-05 7.47D-04. 34 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 5.68D-09 1.55D-05. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 6.02D-13 1.23D-07. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 3.22D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.994 1.980 98.403 -8.374 -0.254 59.218 232.554 0.689 200.324 -25.768 0.123 92.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.900S 2017-04-21T09:39:50.000+02:00 -18.78897 -9.96357 -9.90682 -9.90532 -9.90422 -9.90207 -9.89977 -9.89360 -9.89081 -9.88105 -0.96592 -0.77422 -0.71489 -0.67540 -0.66869 -0.60668 -0.55944 -0.53871 -0.51559 -0.48927 -0.43212 -0.41872 -0.39690 -0.38612 -0.37332 -0.36521 -0.35419 -0.34417 -0.33382 -0.31442 -0.30068 -0.29389 -0.28810 -0.27953 -0.27315 -0.22442 -0.18850 -0.03649 -0.02107 0.03445 0.08516 0.09194 0.10174 0.11049 0.12360 0.14081 0.14681 0.14894 0.15866 0.16741 0.17522 0.17972 0.19203 0.19338 0.20858 0.21691 0.23002 0.25234 0.25736 0.27416 0.27814 0.30019 0.30204 0.31291 0.32348 0.33459 0.33532 0.34674 0.35412 0.37358 0.37544 0.39240 0.39768 0.40583 0.41785 0.43394 0.43473 0.44262 0.46774 0.47631 0.50825 0.52086 0.54721 0.57731 0.61787 0.64730 0.65228 0.67976 0.70375 0.71765 0.75699 0.76410 0.85901 0.87648 0.90477 0.92164 0.94527 0.97183 0.99490 1.02838 1.04684 1.05710 1.06244 1.08316 1.11426 1.11903 1.16320 1.16498 1.17829 1.25110 1.34072 1.39943 1.46743 1.71856 22.30187 22.50732 22.55867 22.57721 22.62974 22.66004 22.67782 22.69865 22.78188 41.52149 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 O C C C C C C C C C H H H H H H H H H H H H -0.436937 -0.536702 -0.356825 0.510979 -0.388990 -0.387598 -0.684626 -0.385322 -0.346748 0.277276 0.199265 0.200204 0.210728 0.209254 0.230483 0.232490 0.209537 0.210185 0.219894 0.215079 0.247332 0.351043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.085894 -0.137232 0.063157 0.510979 -0.158507 -0.155109 -0.045010 -0.170244 -0.099416 0.277276 0.00000 2.49823197e-01 -6.20559415e-01 1.18572390e-02 1.38993938e+02 1.98000047e+00 9.84027075e+01 -8.37408625e+00 -2.53859948e-01 5.92176472e+01 -10.5250 -0.0004 0.0005 0.0007 10.2545 23.8331 41.7081 76.9760 81.9227 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 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