Gaussian 09 GINC-KIMIK2022 CBGUSER 000114535 EM64L-G09RevD.01 22-Aug-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 116.0737 0 1 AuxInfo=1/0/N:9,6,4,5,3,8,7,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5s7;s6;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6577.inp" -scrdir="/scratch/" chk=000114535.chk nprocshared=4 mem=7GB #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 000114535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 9 7 8 4 6 7 10 5 11 12 8 13 14 9 15 16 8 17 18 19 1.2126 1.2125 1.538 1.5152 1.5043 1.0968 1.5325 1.0949 1.0983 1.4974 1.0935 1.092 1.5208 1.097 1.097 1.4947 1.0947 1.0941 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 13 3 3 3 9 9 15 1 1 3 2 2 5 6 6 6 17 17 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 6 7 10 7 10 10 5 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 3 8 8 5 7 7 17 18 19 18 19 19 113.0726 101.2535 110.0842 112.8935 111.3664 107.6299 106.9058 111.9476 110.487 111.0444 108.995 107.4526 101.7619 111.4409 111.7199 109.2174 111.404 110.95 111.8097 109.4637 110.8061 108.8715 109.5562 106.1568 129.1295 122.0954 108.7292 128.5502 122.3348 109.0508 111.0942 111.5986 110.0093 108.451 107.9417 107.6085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 3 3 3 11 11 11 12 12 12 4 4 13 13 14 14 3 3 3 15 15 15 16 16 16 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 5 11 12 5 11 12 5 11 12 9 15 16 9 15 16 9 15 16 1 8 1 8 1 8 8 13 14 8 13 14 8 13 14 2 7 2 7 2 7 17 18 19 17 18 19 17 18 19 2 5 2 5 -155.3403 82.8493 -36.8693 -34.2833 -156.0937 84.1877 79.392 -42.4184 -162.137 -64.4403 174.8346 58.0901 -178.6537 60.6212 -56.1233 60.1325 -60.5926 -177.3371 -160.8797 21.582 -39.6969 142.7648 83.6133 -93.925 33.5733 -82.721 152.5334 155.9509 39.6566 -85.089 -85.8654 157.8403 33.0947 163.3552 -19.5465 -78.7405 98.3577 44.1706 -138.7311 -56.3891 64.7796 -175.8518 64.68 -174.1512 -54.7827 -179.6301 -58.4613 60.9072 -1.8301 -179.1445 175.9159 -1.3985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14080 LenC2= 2696 LenP2D= 9951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00502 0.00523 0.00754 0.01421 0.01908 0.03324 0.03638 0.03948 0.04375 0.04541 0.04975 0.05278 0.05531 0.05618 0.05916 0.06776 0.07145 0.07837 0.08172 0.08563 0.10680 0.12270 0.14183 0.15991 0.15998 0.16394 0.20197 0.22104 0.23307 0.24278 0.25100 0.27283 0.27887 0.30260 0.30513 0.31334 0.31914 0.32170 0.33831 0.33966 0.34041 0.34132 0.34247 0.34282 0.34304 0.34363 0.34556 0.34890 0.91479 0.98835 RFO step: Lambda=-5.71279897D-07. 1 2 0.00090027 0.00000052 0.00000309 0.00000307 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.36341 2.36182 2.94777 2.91892 2.89343 2.10716 2.93752 2.08228 2.09110 2.88364 2.09730 2.08378 2.91542 2.09083 2.09389 2.95416 2.09095 2.08915 2.08752 2.03170 1.81351 1.88773 1.98242 1.88823 1.85020 1.84330 1.96099 1.90573 1.95960 1.91777 1.87625 1.83077 1.93411 2.00185 1.88511 1.94459 1.86543 1.97212 1.89157 1.89849 1.92331 1.91823 1.85624 2.22500 2.17573 1.88245 2.23398 2.18042 1.86879 1.93907 1.94886 1.93441 1.88182 1.87950 1.87729 -2.74845 1.39286 -0.68710 -0.55505 -2.69692 1.50630 1.40577 -0.73610 -2.81606 -1.16251 2.98395 0.97271 3.01518 0.87845 -1.13279 0.96619 -1.17054 3.10140 -2.79066 0.35030 -0.56627 2.57468 1.50469 -1.63754 0.55055 -1.47961 2.68967 2.69331 0.66314 -1.45075 -1.50273 2.75029 0.63640 2.81581 -0.32821 -1.40373 1.73544 0.64001 -2.50400 -1.04376 1.05782 -3.13272 1.07514 -3.10647 -1.01382 3.11529 -1.06632 1.02634 -0.01864 3.12528 3.12357 -0.01570 0.00028 0.00034 0.00007 0.00004 0.00016 -0.00002 0.00017 0.00001 0.00010 0.00017 -0.00001 0.00001 0.00007 0.00002 0.00005 0.00015 0.00004 0.00004 0.00005 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00005 -0.00002 0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 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 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00005 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00005 0.00019 0.00019 0.00015 -0.00003 0.00029 -0.00005 0.00026 0.00005 0.00014 0.00029 -0.00003 0.00006 0.00004 0.00008 0.00008 0.00025 0.00011 0.00011 0.00008 -0.00002 0.00015 0.00006 -0.00032 -0.00005 0.00023 0.00005 -0.00004 -0.00010 -0.00004 -0.00001 0.00012 -0.00014 0.00002 -0.00011 0.00032 -0.00015 0.00007 -0.00008 0.00016 -0.00018 -0.00001 0.00010 0.00002 -0.00005 0.00007 -0.00005 0.00000 -0.00010 0.00006 0.00001 0.00008 -0.00032 0.00001 0.00009 0.00014 0.00065 0.00069 0.00062 0.00034 0.00037 0.00031 0.00069 0.00072 0.00066 0.00259 0.00254 0.00253 0.00267 0.00262 0.00261 0.00261 0.00256 0.00255 -0.00059 -0.00078 -0.00072 -0.00091 -0.00081 -0.00101 0.00018 -0.00013 -0.00016 0.00014 -0.00017 -0.00020 0.00027 -0.00004 -0.00007 0.00185 -0.00066 0.00195 -0.00055 0.00215 -0.00036 0.00122 0.00130 0.00132 0.00136 0.00144 0.00146 0.00144 0.00151 0.00153 -0.00166 0.00076 -0.00148 0.00094 0.00013 0.00019 0.00008 0.00019 0.00029 -0.00001 0.00033 -0.00004 0.00015 0.00020 -0.00004 -0.00002 0.00020 -0.00004 0.00009 0.00025 0.00002 0.00000 0.00009 0.00007 -0.00024 -0.00008 -0.00001 0.00021 0.00003 0.00012 -0.00013 -0.00012 -0.00013 0.00005 0.00021 -0.00014 -0.00006 -0.00005 0.00005 -0.00008 0.00028 0.00027 0.00001 0.00011 -0.00029 -0.00008 -0.00005 -0.00017 0.00000 0.00017 0.00008 0.00003 -0.00011 -0.00011 -0.00005 0.00013 -0.00004 0.00005 0.00003 -0.00007 0.00008 -0.00001 -0.00023 -0.00007 -0.00017 -0.00033 -0.00017 -0.00027 -0.00159 -0.00142 -0.00143 -0.00131 -0.00113 -0.00114 -0.00148 -0.00131 -0.00132 0.00036 -0.00001 0.00026 -0.00011 0.00054 0.00016 0.00043 0.00048 0.00020 0.00028 0.00033 0.00004 0.00049 0.00054 0.00026 -0.00059 -0.00034 -0.00071 -0.00046 -0.00039 -0.00014 -0.00048 -0.00064 -0.00056 -0.00048 -0.00065 -0.00056 -0.00075 -0.00092 -0.00083 0.00011 -0.00012 0.00048 0.00024 0.00032 0.00038 0.00023 0.00017 0.00058 -0.00006 0.00060 0.00001 0.00029 0.00050 -0.00007 0.00004 0.00023 0.00004 0.00017 0.00049 0.00013 0.00011 0.00016 0.00005 -0.00009 -0.00002 -0.00033 0.00015 0.00026 0.00017 -0.00017 -0.00022 -0.00016 0.00004 0.00033 -0.00028 -0.00004 -0.00015 0.00037 -0.00022 0.00035 0.00019 0.00017 -0.00007 -0.00030 0.00003 -0.00003 -0.00020 0.00009 0.00011 0.00009 -0.00005 -0.00005 -0.00010 0.00003 -0.00019 -0.00003 0.00014 0.00017 0.00058 0.00077 0.00061 0.00011 0.00030 0.00014 0.00036 0.00055 0.00039 0.00099 0.00112 0.00110 0.00136 0.00149 0.00147 0.00112 0.00125 0.00123 -0.00023 -0.00080 -0.00045 -0.00102 -0.00028 -0.00084 0.00061 0.00035 0.00004 0.00042 0.00016 -0.00016 0.00075 0.00050 0.00018 0.00126 -0.00101 0.00124 -0.00102 0.00176 -0.00050 0.00074 0.00066 0.00076 0.00088 0.00079 0.00090 0.00068 0.00060 0.00070 -0.00154 0.00063 -0.00100 0.00117 2.36373 2.36220 2.94800 2.91909 2.89401 2.10710 2.93811 2.08230 2.09139 2.88413 2.09723 2.08382 2.91566 2.09087 2.09406 2.95465 2.09107 2.08926 2.08768 2.03175 1.81342 1.88771 1.98209 1.88838 1.85047 1.84347 1.96083 1.90551 1.95944 1.91781 1.87658 1.83049 1.93407 2.00170 1.88548 1.94437 1.86578 1.97231 1.89174 1.89843 1.92301 1.91825 1.85621 2.22480 2.17582 1.88256 2.23407 2.18036 1.86874 1.93897 1.94889 1.93422 1.88179 1.87964 1.87746 -2.74787 1.39363 -0.68649 -0.55494 -2.69662 1.50644 1.40613 -0.73555 -2.81567 -1.16151 2.98507 0.97381 3.01654 0.87994 -1.13133 0.96731 -1.16929 3.10264 -2.79089 0.34950 -0.56672 2.57367 1.50442 -1.63838 0.55116 -1.47926 2.68971 2.69373 0.66330 -1.45091 -1.50197 2.75079 0.63658 2.81706 -0.32922 -1.40248 1.73442 0.64177 -2.50451 -1.04302 1.05847 -3.13196 1.07602 -3.10568 -1.01292 3.11598 -1.06572 1.02704 -0.02019 3.12591 3.12257 -0.01452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000058 0.004016 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.411718e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 9 7 8 4 6 7 10 5 11 12 8 13 14 9 15 16 8 17 18 19 1.2507 1.2498 1.5599 1.5446 1.5311 1.1151 1.5545 1.1019 1.1066 1.526 1.1098 1.1027 1.5428 1.1064 1.108 1.5633 1.1065 1.1055 1.1047 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 13 3 3 3 9 9 15 1 1 3 2 2 5 6 6 6 17 17 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 6 7 10 7 10 10 5 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 3 8 8 5 7 7 17 18 19 18 19 19 116.4078 103.9064 108.1589 113.5845 108.1875 106.0089 105.6134 112.3567 109.1903 112.2769 109.8799 107.5014 104.8956 110.8162 114.6973 108.0087 111.417 106.8813 112.9942 108.379 108.7755 110.1974 109.9064 106.3547 127.4834 124.6602 107.8564 127.9974 124.9286 107.0738 111.1005 111.6614 110.8333 107.8201 107.6876 107.5609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 3 3 3 11 11 11 12 12 12 4 4 13 13 14 14 3 3 3 15 15 15 16 16 16 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 5 11 12 5 11 12 5 11 12 9 15 16 9 15 16 9 15 16 1 8 1 8 1 8 8 13 14 8 13 14 8 13 14 2 7 2 7 2 7 17 18 19 17 18 19 17 18 19 2 5 2 -157.4749 79.8051 -39.368 -31.8022 -154.5222 86.3047 80.5447 -42.1753 -161.3484 -66.6067 170.9676 55.7319 172.7572 50.3315 -64.9042 55.3586 -67.0671 177.6972 -159.8928 20.0706 -32.445 147.5185 86.2126 -93.824 31.5442 -84.7756 154.107 154.3152 37.9953 -83.122 -86.1 157.5801 36.4628 161.3338 -18.8051 -80.4276 99.4335 36.6701 -143.4688 -59.803 60.6085 -179.4914 61.6009 -177.9876 -58.0875 178.4931 -61.0954 58.8047 -1.0681 179.0654 178.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:9,6,4,5,3,8,7,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5s7;s6;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.787693 0.000000 2.456728 3.589979 0.000000 3.527642 3.529558 1.537955 0.000000 3.587621 2.444445 2.466717 1.532514 0.000000 2.997747 4.776500 1.515239 2.547113 3.801542 0.000000 1.212587 2.375494 1.504288 2.351842 2.436655 2.516398 0.000000 2.372854 1.212517 2.437392 2.350808 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0.09063 -0.04327 0.05551 0.01677 -0.10794 -0.12975 -0.01796 -0.02330 -0.00171 0.00733 0.00004 0.00002 -0.00015 -0.00018 -0.00004 -0.00010 -0.00001 -0.00016 -0.00034 -0.00028 0.00019 0.00979 0.05163 0.07404 -0.04227 0.07891 -0.04791 0.04848 -0.04275 0.04612 0.04888 -0.03367 0.00199 0.09809 0.02391 0.12976 0.11779 -0.05581 0.06480 -0.03905 0.13477 -0.08105 0.01200 0.02336 -0.00898 -0.00488 0.01211 -0.02979 -0.03585 -0.00015 -0.02940 0.02999 -0.07837 -0.02319 -0.01152 0.01428 -0.03256 -0.07902 0.05334 -0.04924 -0.03757 -0.06103 0.00524 0.07521 0.04700 0.01046 0.02392 0.04895 0.00254 0.06531 -0.04641 0.04270 -0.05601 0.01180 0.03376 -0.03888 -0.00831 0.04595 -0.09860 0.01645 -0.01999 -0.02555 0.01695 0.01704 0.05949 -0.04548 -0.11051 0.04082 0.01855 -0.03914 0.05146 0.07465 0.11651 0.01828 0.19241 0.14707 -0.05541 0.07394 -0.14358 0.49695 0.25073 -0.77196 0.09449 -0.83961 0.10268 -0.60954 0.24220 0.31370 -0.20826 0.01193 -0.06745 0.01522 -0.00746 0.00262 0.01224 0.00756 0.00309 -0.00110 0.00070 -0.00319 -0.00016 -0.00003 0.00060 0.00159 0.00044 0.00109 -0.00009 -0.00033 0.00335 0.00067 -0.00158 -0.00894 0.00324 0.00929 0.00467 0.02644 -0.01794 0.00697 -0.01219 0.02548 0.02907 -0.01547 0.00245 0.06399 0.01994 0.08309 0.10715 -0.03925 0.06042 -0.02010 0.10225 -0.06415 0.01315 0.02885 0.00462 0.00436 0.19794 -0.43774 -0.29278 0.39551 -0.68063 -0.03933 -0.96251 -0.21906 0.08673 -0.00944 -0.24663 -0.81396 1.32242 -0.39241 -0.41548 -0.86069 -0.07751 0.19348 -0.02775 0.02984 -0.22717 0.39809 -0.26846 0.57448 -0.70441 0.47941 -0.64872 0.06852 0.31528 0.02514 -0.15107 0.38492 -1.29355 0.25771 -0.07645 0.31530 0.21104 -0.96531 0.39718 -0.43614 -0.35414 0.13612 0.28167 -0.16760 0.06487 -0.19774 -0.81517 -0.52321 -0.90343 -0.22384 0.45986 -0.28763 -0.08545 -0.93672 -0.71199 1.47790 0.14408 1.67623 -0.31020 1.20917 0.40235 -0.37226 -0.06293 -0.03411 0.11902 -0.09193 0.03947 -0.02028 -0.06387 -0.11086 -0.04106 -0.04429 -0.00272 0.00690 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 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 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 1.13250 0.85913 0.98320 0.83327 1.33900 1.10963 0.93574 0.41120 0.19062 0.31490 1.13250 0.85913 0.98338 0.83270 1.12324 1.34225 0.91878 0.20980 0.39881 0.30741 1.17422 0.81406 0.72730 0.54471 0.89123 0.87277 0.90880 0.01632 0.01413 0.17309 1.17423 0.81426 0.72093 0.62553 0.87162 0.89140 0.92178 0.09704 0.13876 0.22719 1.17416 0.81417 0.72526 0.62287 0.88597 0.90135 0.93532 0.07153 0.13622 0.26056 1.17423 0.81425 0.72645 0.60611 0.85642 0.91615 0.91353 0.05371 0.15895 0.18765 1.17455 0.81370 0.79664 0.34474 0.94294 0.88672 0.67837 0.08844 0.07382 0.16516 1.17456 0.81375 0.79823 0.32325 0.88840 0.94444 0.67275 0.06336 0.11020 0.15748 1.17420 0.81434 0.72539 0.67984 0.89202 0.91342 0.92296 0.16019 0.20244 0.22271 0.51351 0.21545 0.51880 0.23281 0.51667 0.25364 0.51031 0.23109 0.51159 0.22787 0.51627 0.24619 0.51693 0.26584 0.51545 0.27202 0.51754 0.25398 0.51486 0.25870 3.6369 -3.6876 0.6209 5.2165 -62.3725 -57.6405 -50.2304 4.7302 -1.1531 0.0877 -5.6247 -0.8927 6.5174 4.7302 -1.1531 0.0877 9.0000 -6.1583 1.7400 -5.9715 0.9542 2.7808 -10.0162 2.7548 -0.0474 -0.8697 -1244.9537 -458.3692 -90.6706 15.2471 -10.7677 10.2025 2.1639 4.1794 0.1087 -262.0035 -199.8967 -84.0352 0.6471 1.2034 0.2378 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:9,6,4,5,3,8,7,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5s7;s6;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.990194 0.000000 2.497829 3.703197 0.000000 3.635019 3.645962 1.559891 0.000000 3.687712 2.497758 2.480902 1.554467 0.000000 3.014467 4.951698 1.544627 2.638631 3.883960 0.000000 1.250664 2.498642 1.531139 2.434274 2.484580 2.573474 0.000000 2.496355 1.249820 2.501224 2.442216 1.525955 3.831542 1.563275 0.000000 4.492444 6.236902 2.574454 3.234956 4.697986 1.542775 3.944245 5.034050 0.000000 2.958342 4.141734 1.115063 2.181923 2.872633 2.168969 2.128254 2.991444 2.766850 0.000000 4.575604 4.578932 2.225988 1.101896 2.220174 3.092077 3.389772 3.393390 3.156734 2.444072 0.000000 3.956045 3.984404 2.189182 1.106565 2.193332 2.754255 2.890058 2.906065 3.371458 3.077518 1.781019 0.000000 4.206413 2.949575 2.942815 2.207783 1.109844 4.443212 3.046978 2.146500 5.084837 2.909870 2.459554 3.092143 0.000000 4.521266 2.771512 3.449345 2.250480 1.102686 4.716104 3.384203 2.184790 5.480926 3.940689 2.778076 2.475654 1.777198 0.000000 2.714282 5.216787 2.165118 3.556094 4.590760 1.106419 2.733315 4.223905 2.187004 2.526321 4.066607 3.752290 5.079299 5.497088 0.000000 3.219812 4.987621 2.171487 2.852394 4.069960 1.108038 2.853151 3.961487 2.184489 3.082702 3.457354 2.529851 4.846896 4.708820 1.772661 0.000000 4.767453 6.524110 2.843479 3.623742 4.953799 2.198534 4.229606 5.318009 1.106481 2.578276 3.375873 4.046031 5.107272 5.839713 2.553642 3.110653 0.000000 5.081017 6.349770 2.857904 2.941215 4.481943 2.204878 4.316764 5.119706 1.105530 3.139095 2.615051 2.946729 4.885280 5.108339 3.115856 2.554688 1.787511 0.000000 5.113105 7.111272 3.531344 4.231885 5.710390 2.193782 4.757408 5.949121 1.104667 3.781610 4.189970 4.190296 6.161945 6.449707 2.526305 2.527190 1.785307 1.783095 0.000000 2.9767567 1.1156323 0.8457390 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14080 LenC2= 2688 LenP2D= 9871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.376964676745 -422.456772314919 -0.079807638174 -422.546902498135 -0.090130183216 -422.053454757581 0.493447740554 -422.570730745827 -0.517275988246 -422.618488252803 -0.047757506976 -422.619534415107 -0.001046162305 -422.619547153964 -0.000012738857 -422.619548612035 -0.000001458071 -422.619479295072 0.000069316963 -422.619478952825 0.000000342248 -422.619479429276 -0.000000476452 -422.619479434015 -0.000000004738 -422.619479438952 -0.000000004937 -422.619479438980 -0.000000000029 -422.619479438995 -0.000000000015 -422.619479438990 0.000000000005 -422.619479439 17 4.213857238069e+02 -1.887042285716e+03 5.928814015333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658218. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43088101e+00 -1.45082436e+00 2.44266830e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002237544 0.064005197 -0.004366764 -0.062373562 0.014196928 -0.010262610 -0.002682213 -0.003320318 -0.013807785 0.008988033 -0.017290782 0.006589484 0.005958730 -0.001751330 -0.007348525 0.008675511 0.008514887 0.005089216 0.015927033 -0.027387399 0.009931417 0.016811394 -0.021950972 0.006435924 0.006184481 -0.000002404 -0.002460561 0.003607073 -0.000696033 0.008662005 0.004394260 -0.003786809 0.000223760 0.002955125 0.001569000 -0.004727765 -0.003463500 -0.005508885 0.006505887 -0.007047906 -0.006443548 0.000912701 -0.000786012 0.006693006 0.001478247 -0.003742359 -0.000191233 -0.006034055 0.001827528 -0.001341677 0.007028920 0.000443594 -0.006927697 -0.001811797 0.006560334 0.001620069 -0.002037699 0.064005197 0.014360817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -422.632953201414 -422.632991099724 -0.000037898310 -422.632991155545 -0.000000055821 -422.632932676478 0.000058479068 -422.632932024305 0.000000652173 -422.632932818295 -0.000000793990 -422.632932819143 -0.000000000849 -422.632932821079 -0.000000001936 -422.632932821186 -0.000000000107 -422.632932821225 -0.000000000039 -422.632932821229 -0.000000000004 -422.632932821 11 4.205964935055e+02 -1.864171525606e+03 5.819536444092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19656550. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -18.785072 -18.785008 -10.006278 -10.002922 -9.930864 -9.926185 -9.923840 -9.909864 -9.896281 -0.986200 -0.967134 -0.785428 -0.713425 -0.648700 -0.622472 -0.572581 -0.526066 -0.462877 -0.453423 -0.428277 -0.416165 -0.403087 -0.382037 -0.380839 -0.374936 -0.356817 -0.349960 -0.327662 -0.324771 -0.320036 -0.303047 -0.297211 -0.254269 -0.198237 -0.138082 -0.020956 0.066257 0.075889 0.086014 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1.167439 1.101486 1.208703 1.201045 1.262063 1.361623 1.235721 1.275957 1.308624 1.371846 1.457305 1.445220 1.136617 1.868626 1.343981 1.406266 1.275099 1.660049 1.500001 1.473529 1.456182 1.879120 1.514307 2.113654 1.829301 1.726053 2.147141 2.199566 2.336674 1.997615 1.643802 2.636459 2.161829 2.325320 1.933398 3.440633 1.621865 1.835734 2.300637 2.602262 2.512035 2.255767 2.584683 2.527845 2.781945 3.007364 3.075873 3.072228 2.865298 3.079961 2.906666 2.681484 2.702616 2.548898 2.564804 2.572672 2.732884 2.669714 2.692667 2.719946 2.831101 5.122030 5.178124 57.423037 57.405255 57.411715 57.403321 57.387821 57.379815 57.377879 105.845490 105.842402 4.205964935055D+02 PT465.700S 2017-08-22T08:29:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.109189 -0.108017 -0.136640 -0.482753 -0.527416 -0.407456 0.034933 0.053572 -0.707513 0.271035 0.248391 0.229694 0.258606 0.260541 0.237538 0.217232 0.212522 0.228481 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0.04290 0.14831 -1.13115 -0.55624 0.14824 -0.02829 -0.25189 0.43174 -0.32896 -0.89889 0.50335 -0.38802 0.15469 -0.14718 -0.33274 0.23010 0.12946 0.16173 -0.87970 0.87453 -0.35636 0.53108 -0.00238 -0.32192 0.00861 -0.75526 -1.55882 0.31493 -1.75810 -0.06827 -1.07272 0.27963 -0.35175 -0.21805 -0.03444 0.05213 -0.08731 0.04079 -0.01450 -0.06893 -0.10865 -0.02981 -0.04370 -0.00243 0.00371 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 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 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 1.13258 0.85907 0.98605 0.85353 1.34707 1.07763 0.92784 0.42623 0.20091 0.32703 1.13258 0.85907 0.98661 0.85241 1.09310 1.33794 0.92107 0.21924 0.40974 0.32272 1.17430 0.81408 0.72475 0.57561 0.87590 0.86070 0.89793 0.00707 0.01666 0.16834 1.17428 0.81429 0.72104 0.64070 0.85856 0.88226 0.91971 0.10151 0.13771 0.22082 1.17423 0.81419 0.72358 0.64926 0.87823 0.88658 0.92501 0.08523 0.13681 0.23910 1.17429 0.81427 0.72484 0.62432 0.84088 0.91008 0.90786 0.04962 0.15925 0.18568 1.17469 0.81375 0.79383 0.40873 0.92478 0.86643 0.64993 0.08389 0.06025 0.17084 1.17470 0.81382 0.79633 0.37596 0.86739 0.92223 0.64896 0.05193 0.09961 0.16629 1.17425 0.81437 0.72379 0.69290 0.88218 0.90774 0.91535 0.16147 0.20924 0.21992 0.50556 0.24741 0.51498 0.24187 0.51246 0.26399 0.50330 0.24851 0.50684 0.23279 0.51103 0.25157 0.51248 0.27793 0.51046 0.27923 0.51243 0.26593 0.51052 0.26319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.137942 -0.134492 -0.115341 -0.470886 -0.512220 -0.391098 0.052868 0.082765 -0.701193 0.247033 0.243152 0.223549 0.248188 0.260367 0.237406 0.209598 0.210314 0.221639 0.226291 0.00000 1.45103347e+00 -1.53328377e+00 2.06397692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6882 -3.8972 0.5246 5.3913 -62.5960 -57.8051 -50.8284 4.7110 -0.8369 -0.2259 -5.5195 -0.7286 6.2481 4.7110 -0.8369 -0.2259 15.3889 -9.3482 0.8481 -5.8481 -0.4562 1.6255 -9.4621 2.5408 -0.2515 -0.5099 -1321.4595 -479.1605 -91.2912 9.5595 -6.0684 3.9240 -2.2958 6.9394 -2.7003 -274.9909 -211.7903 -88.4008 -0.5160 2.4112 -2.0608 0 -422.6329328 2.91E-9 9.555E-5 -4.1036347,-0.5416834,4.6453181,3.502482,-0.6221923,-0.1679563 C01 [X(C7H10O2)] 1.4510335 -1.5332838 0.2063977 @ 0.000012288 0.000283362 -0.000038035 -0.000326490 0.000111302 0.000046093 0.000173022 -0.000030299 0.000018169 0.000104553 -0.000050933 0.000030742 -0.000145175 -0.000201749 0.000209415 -0.000048779 0.000030888 0.000037180 -0.000052375 -0.000100632 0.000123853 0.000178428 -0.000058318 -0.000260547 0.000055793 -0.000019277 -0.000004901 -0.000000545 -0.000010888 -0.000016871 -0.000013075 0.000003955 0.000038183 0.000007673 0.000033169 -0.000093530 0.000035847 -0.000008671 -0.000007398 -0.000011889 0.000021954 -0.000023270 0.000034513 0.000013925 -0.000003713 -0.000017356 -0.000000975 -0.000056271 -0.000008454 -0.000008069 0.000040062 -0.000008663 -0.000044573 -0.000005728 0.000030684 0.000035829 -0.000033430 116.0737 AuxInfo=1/0/N:9,6,4,5,3,8,7,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5s7;s6;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000114535 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,6,4,5,3,8,7,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5s7;s6;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7026.inp" -scrdir="/scratch/" chk=000114535-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000095 0.005882 0.001899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.990338e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 438.9884366819 110 256 110 34 34 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,6,4,5,3,8,7,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5s7;s6;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.990195 0.000000 2.497828 3.703197 0.000000 3.635019 3.645963 1.559891 0.000000 3.687712 2.497758 2.480903 1.554468 0.000000 3.014466 4.951699 1.544627 2.638630 3.883961 0.000000 1.250664 2.498642 1.531139 2.434274 2.484580 2.573475 0.000000 2.496356 1.249820 2.501224 2.442216 1.525955 3.831543 1.563275 0.000000 4.492444 6.236902 2.574454 3.234956 4.697986 1.542775 3.944245 5.034050 0.000000 2.958341 4.141733 1.115062 2.181922 2.872633 2.168969 2.128253 2.991444 2.766850 0.000000 4.575604 4.578932 2.225989 1.101896 2.220174 3.092076 3.389772 3.393390 3.156734 2.444072 0.000000 3.956044 3.984404 2.189183 1.106565 2.193332 2.754255 2.890058 2.906065 3.371458 3.077518 1.781020 0.000000 4.206413 2.949575 2.942815 2.207783 1.109844 4.443212 3.046978 2.146501 5.084836 2.909869 2.459554 3.092143 0.000000 4.521266 2.771512 3.449345 2.250481 1.102686 4.716104 3.384203 2.184789 5.480926 3.940688 2.778076 2.475653 1.777198 0.000000 2.714281 5.216788 2.165118 3.556094 4.590760 1.106419 2.733315 4.223905 2.187004 2.526321 4.066606 3.752290 5.079299 5.497088 0.000000 3.219812 4.987622 2.171488 2.852394 4.069960 1.108038 2.853152 3.961487 2.184489 3.082702 3.457353 2.529851 4.846897 4.708820 1.772661 0.000000 4.767452 6.524111 2.843479 3.623742 4.953799 2.198535 4.229606 5.318009 1.106481 2.578276 3.375873 4.046032 5.107272 5.839713 2.553642 3.110653 0.000000 5.081016 6.349770 2.857903 2.941214 4.481943 2.204877 4.316763 5.119705 1.105529 3.139094 2.615050 2.946729 4.885279 5.108339 3.115856 2.554687 1.787511 0.000000 5.113105 7.111272 3.531344 4.231884 5.710390 2.193782 4.757409 5.949121 1.104667 3.781610 4.189969 4.190296 6.161945 6.449707 2.526305 2.527190 1.785307 1.783095 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,6,4,5,3,8,7,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5s7;s6;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.9767565 1.1156321 0.8457390 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14080 LenC2= 2688 LenP2D= 9871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.387206532460 -422.457729534467 -0.070523002007 -422.544844127456 -0.087114592989 -422.024100936364 0.520743191092 -422.589692519264 -0.565591582900 -422.629148476504 -0.039455957240 -422.632843852242 -0.003695375738 -422.632995576410 -0.000151724169 -422.632997683082 -0.000002106672 -422.632940982785 0.000056700297 -422.632940823123 0.000000159662 -422.632941065448 -0.000000242325 -422.632941089828 -0.000000024380 -422.632941096305 -0.000000006477 -422.632941096346 -0.000000000041 -422.632941096366 -0.000000000020 -422.632941096377 -0.000000000011 -422.632941096 17 4.205964223781e+02 -1.864171365697e+03 5.819535655411e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19656734. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19653577. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.02D+02 3.90D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 5.31D+01 1.71D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 6.13D-02 2.56D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 3.67D-05 6.00D-04. 30 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 2.40D-09 5.10D-06. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 2.40D-13 6.58D-08. 1 vectors produced by pass 6 Test12= 4.31D-15 1.67D-09 XBig12= 1.39D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.577 -1.159 79.074 1.567 -1.274 56.051 142.895 -9.023 144.927 6.682 -4.788 94.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT445.700S 2017-08-22T08:31:17.000+02:00 -18.78507 -18.78501 -10.00628 -10.00292 -9.93086 -9.92619 -9.92384 -9.90987 -9.89628 -0.98620 -0.96714 -0.78543 -0.71343 -0.64870 -0.62247 -0.57258 -0.52607 -0.46288 -0.45343 -0.42828 -0.41617 -0.40309 -0.38204 -0.38084 -0.37494 -0.35682 -0.34996 -0.32766 -0.32477 -0.32004 -0.30305 -0.29721 -0.25427 -0.19824 -0.13808 -0.02096 0.06625 0.07589 0.08601 0.10312 0.11456 0.11925 0.12997 0.14197 0.15271 0.15641 0.16980 0.17632 0.17999 0.19889 0.20058 0.20648 0.22346 0.24376 0.25420 0.26549 0.27962 0.28736 0.29022 0.31052 0.33237 0.33501 0.34480 0.37307 0.39092 0.40269 0.43149 0.44363 0.44789 0.47116 0.48493 0.49295 0.51656 0.54036 0.57391 0.58904 0.64816 0.72258 0.76266 0.78349 0.82304 0.82581 0.85634 0.86573 0.89961 0.93263 0.96111 0.98835 1.01025 1.04184 1.05787 1.07303 1.10292 1.11959 1.14766 1.17126 1.28193 1.36249 1.41208 1.63864 1.66219 22.35638 22.51210 22.53997 22.56643 22.62979 22.64101 22.65883 41.50947 41.52288 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.137940 -0.134485 -0.115319 -0.470917 -0.512222 -0.391136 0.052860 0.082741 -0.701189 0.247029 0.243152 0.223562 0.248199 0.260377 0.237417 0.209615 0.210319 0.221642 0.226293 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 -0.137940 -0.134485 0.131710 -0.004202 -0.003646 0.055897 0.052860 0.082741 -0.042934 0.00000 1.41260318e+00 -1.56470697e+00 2.35096815e-01 9.15770059e+01 -1.15874959e+00 7.90738084e+01 1.56678072e+00 -1.27391375e+00 5.60508632e+01 -8.6730 -0.0008 0.0006 0.0008 3.5944 9.5766 52.8624 86.2093 140.0704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.8489 86.1709 140.0603 163.7028 222.0106 298.1218 311.7869 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