Gaussian 09 GINC-KIMIK2028 CBGUSER 000171530 EM64L-G09RevD.01 24-Sep-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 136.1064 0 1 AuxInfo=1/0/N:8,11,6,10,4,2,3,5,7,9,1/CRV:2.3,4.3,10.3,11.1/rA:29O1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20335.inp" -scrdir="/scratch/" chk=000171530.chk nprocshared=4 mem=7500MB #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 000171530 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 9 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 24 25 26 10 11 27 28 29 1.2312 1.5308 1.5312 1.0971 1.0973 1.533 1.0966 1.0965 1.5292 1.0972 1.0971 1.5304 1.0974 1.0973 1.5212 1.0961 1.0959 1.522 1.0961 1.096 1.0947 1.0947 1.0945 1.4901 1.3358 1.0858 1.0853 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 24 24 25 1 1 7 9 9 11 10 10 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 7 10 10 11 27 27 28 29 29 113.4384 109.2818 109.1812 109.0259 108.945 106.7516 111.1162 109.6386 109.5246 109.6017 109.6301 107.2475 113.4326 109.1608 108.8238 109.1714 109.3085 106.7255 112.4678 109.6836 109.3088 109.2318 109.4521 106.5196 111.3735 109.78 109.7858 109.1151 109.4225 107.2702 113.5761 108.8498 108.956 108.0342 108.3719 108.9674 110.9827 111.0231 110.2393 108.3224 108.0896 108.0783 122.5251 118.217 119.2527 124.1648 116.1844 119.6506 119.7778 123.1687 117.0535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 1 1 7 7 9 9 27 27 2 2 2 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 1 10 1 10 1 10 11 27 11 27 28 29 28 29 -179.4894 -58.1806 59.2424 58.6337 179.9425 -62.6345 -57.7895 63.5193 -179.0577 178.9791 57.0073 -59.1177 -59.0015 179.0267 62.9017 57.1473 -64.8245 179.0506 -178.7131 -56.9432 59.501 59.9565 -178.2736 -61.8294 -57.5067 64.2632 -179.2927 177.0505 56.09 -61.5981 -60.9836 178.0559 60.3677 55.4178 -65.5426 176.7692 -176.8216 -56.4302 62.2815 61.152 -178.4565 -59.7448 -55.1171 65.2743 -176.014 60.1344 -60.4026 179.8599 -178.5168 60.9462 -58.7913 -61.4285 178.0345 58.2971 0.5266 179.6824 -120.3243 58.8315 121.7511 -59.0932 178.7337 -1.0997 -0.4585 179.7081 -179.9153 0.109 -0.0874 179.9369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4649 LenP2D= 15518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.69D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00331 0.00354 0.00359 0.00373 0.00442 0.00484 0.00868 0.01953 0.02706 0.02939 0.03321 0.03447 0.03463 0.03477 0.03491 0.03544 0.04112 0.04693 0.04807 0.04815 0.04839 0.04862 0.05090 0.05533 0.05622 0.08281 0.08382 0.08452 0.08463 0.08482 0.09476 0.12101 0.12238 0.12270 0.12296 0.12298 0.13166 0.15673 0.15994 0.16002 0.16021 0.16040 0.16251 0.21182 0.21890 0.21904 0.21917 0.22008 0.22285 0.23185 0.24308 0.25939 0.29124 0.29306 0.29355 0.29513 0.29774 0.30811 0.31583 0.33759 0.33894 0.33982 0.33993 0.33997 0.34001 0.34066 0.34072 0.34102 0.34110 0.34134 0.34218 0.34266 0.34275 0.34793 0.34940 0.35382 0.35608 0.37937 0.60825 0.80104 RFO step: Lambda=-1.67934687D-08. 1 2 0.00086813 0.00000082 0.00000110 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.39611 2.92056 2.92002 2.09761 2.09759 2.91850 2.09894 2.09891 2.92151 2.09838 2.09835 2.91116 2.09145 2.09145 2.91783 2.09610 2.09606 2.89416 2.09797 2.09797 2.09104 2.09100 2.08930 2.82567 2.57255 2.07594 2.07064 2.07166 1.97864 1.90641 1.90630 1.90758 1.90748 1.85325 1.97059 1.90452 1.90461 1.91317 1.91304 1.85425 1.97737 1.90891 1.90883 1.90539 1.90539 1.85386 1.96265 1.91944 1.91941 1.90706 1.90679 1.84472 1.97180 1.90459 1.90469 1.91256 1.91249 1.85397 1.98324 1.92307 1.92330 1.89350 1.89317 1.84183 1.93665 1.93666 1.94712 1.87780 1.88140 1.88143 2.12247 2.07305 2.08766 2.19291 1.98497 2.10531 2.11671 2.13356 2.03292 3.14076 -1.01038 1.00882 1.00905 3.14110 -1.12289 -1.01093 1.12112 3.14031 3.14103 1.01117 -1.01236 -1.01110 -3.14096 1.11869 1.01018 -1.11967 3.13998 3.13948 -1.01421 1.01036 1.01230 -3.14139 -1.11682 -1.01650 1.11299 3.13756 -3.14150 1.00955 -1.00940 -1.00968 3.14137 1.12242 1.00997 -1.12216 -3.14111 3.14086 -1.01333 1.01214 1.00436 3.13335 -1.12436 -1.00605 1.12293 -3.13478 1.04328 -1.04343 3.14149 -3.11225 1.08423 -1.01403 -1.08445 3.11203 1.01376 -0.00353 3.13824 -2.14884 0.99294 2.14183 -0.99958 3.14041 -0.00092 -0.00136 3.14050 -3.14131 0.00032 0.00000 -3.14156 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00003 0.00004 0.00007 0.00001 0.00005 -0.00002 0.00002 0.00002 0.00004 -0.00001 0.00002 0.00003 0.00004 0.00004 0.00006 0.00000 0.00004 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00006 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00008 0.00000 0.00004 -0.00001 -0.00006 0.00003 0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00015 0.00012 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00008 0.00002 -0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00010 0.00011 0.00014 0.00010 0.00010 0.00013 0.00009 0.00009 0.00012 0.00038 0.00039 0.00037 0.00038 0.00039 0.00037 0.00040 0.00041 0.00039 -0.00022 -0.00019 -0.00021 -0.00023 -0.00019 -0.00022 -0.00025 -0.00022 -0.00024 0.00029 0.00033 0.00026 0.00028 0.00031 0.00024 0.00030 0.00034 0.00026 -0.00109 -0.00092 -0.00104 -0.00116 -0.00099 -0.00111 -0.00117 -0.00100 -0.00111 0.00044 0.00041 0.00044 0.00044 0.00040 0.00043 0.00046 0.00042 0.00045 -0.00074 -0.00071 -0.00084 -0.00081 -0.00089 -0.00086 0.00056 0.00038 0.00053 0.00035 -0.00017 -0.00014 0.00003 0.00005 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 -0.00001 0.00007 0.00004 -0.00002 -0.00003 0.00003 0.00001 -0.00003 -0.00011 0.00014 0.00006 0.00004 -0.00016 0.00004 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00009 -0.00010 0.00003 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00017 0.00019 0.00018 0.00018 0.00021 0.00020 0.00019 0.00022 0.00021 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00011 0.00007 0.00016 0.00010 0.00006 0.00014 0.00012 0.00007 0.00016 -0.00003 -0.00007 0.00000 -0.00002 -0.00007 0.00000 -0.00003 -0.00008 -0.00001 -0.00024 -0.00017 0.00000 -0.00022 -0.00015 0.00002 -0.00029 -0.00021 -0.00005 0.00019 0.00024 0.00022 0.00022 0.00027 0.00024 0.00019 0.00024 0.00022 -0.00088 -0.00073 -0.00101 -0.00086 -0.00100 -0.00084 0.00036 0.00022 0.00021 0.00007 -0.00015 -0.00010 -0.00001 0.00005 -0.00001 0.00005 0.00003 0.00003 0.00003 0.00005 0.00003 0.00003 0.00003 0.00004 0.00003 0.00008 0.00000 0.00005 0.00005 0.00002 0.00004 0.00006 -0.00003 0.00005 0.00003 0.00004 0.00004 0.00006 -0.00001 0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00008 -0.00009 -0.00003 0.00004 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00009 0.00013 -0.00009 0.00016 -0.00013 0.00002 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00005 0.00002 -0.00007 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00027 0.00030 0.00032 0.00028 0.00031 0.00033 0.00028 0.00031 0.00033 0.00038 0.00039 0.00037 0.00036 0.00036 0.00034 0.00038 0.00039 0.00037 -0.00011 -0.00012 -0.00006 -0.00012 -0.00014 -0.00008 -0.00013 -0.00015 -0.00009 0.00027 0.00026 0.00025 0.00026 0.00025 0.00024 0.00026 0.00026 0.00025 -0.00134 -0.00109 -0.00104 -0.00139 -0.00114 -0.00109 -0.00145 -0.00121 -0.00116 0.00064 0.00066 0.00066 0.00065 0.00067 0.00068 0.00065 0.00067 0.00067 -0.00162 -0.00144 -0.00184 -0.00166 -0.00189 -0.00171 0.00092 0.00060 0.00074 0.00042 -0.00032 -0.00024 0.00002 0.00010 2.39610 2.92061 2.92005 2.09764 2.09762 2.91855 2.09897 2.09894 2.92154 2.09841 2.09839 2.91124 2.09145 2.09150 2.91789 2.09612 2.09609 2.89421 2.09794 2.09802 2.09107 2.09105 2.08934 2.82573 2.57255 2.07599 2.07066 2.07170 1.97863 1.90639 1.90630 1.90759 1.90749 1.85325 1.97056 1.90454 1.90462 1.91320 1.91302 1.85425 1.97734 1.90891 1.90885 1.90541 1.90538 1.85387 1.96261 1.91952 1.91932 1.90703 1.90682 1.84477 1.97179 1.90461 1.90469 1.91257 1.91248 1.85397 1.98315 1.92320 1.92321 1.89366 1.89304 1.84186 1.93665 1.93662 1.94714 1.87780 1.88141 1.88143 2.12252 2.07307 2.08759 2.19292 1.98498 2.10528 2.11669 2.13356 2.03293 3.14103 -1.01008 1.00914 1.00934 3.14141 -1.12256 -1.01065 1.12142 3.14064 3.14141 1.01156 -1.01199 -1.01075 -3.14060 1.11903 1.01057 -1.11929 3.14035 3.13938 -1.01433 1.01030 1.01218 -3.14153 -1.11690 -1.01663 1.11285 3.13748 -3.14123 1.00981 -1.00915 -1.00943 -3.14157 1.12266 1.01024 -1.12191 -3.14086 3.13953 -1.01443 1.01110 1.00298 3.13221 -1.12545 -1.00751 1.12172 -3.13594 1.04392 -1.04277 -3.14103 -3.11159 1.08490 -1.01336 -1.08380 3.11270 1.01444 -0.00515 3.13681 -2.15068 0.99127 2.13994 -1.00129 3.14133 -0.00032 -0.00062 3.14092 3.14155 0.00008 0.00002 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.006060 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.844224e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 9 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 24 25 26 10 11 27 28 29 1.268 1.5455 1.5452 1.11 1.11 1.5444 1.1107 1.1107 1.546 1.1104 1.1104 1.5405 1.1067 1.1067 1.5441 1.1092 1.1092 1.5315 1.1102 1.1102 1.1065 1.1065 1.1056 1.4953 1.3613 1.0985 1.0957 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 24 24 25 1 1 7 9 9 11 10 10 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 7 10 10 11 27 27 28 29 29 113.3679 109.2291 109.223 109.2961 109.2903 106.1832 112.9064 109.121 109.1262 109.6168 109.6093 106.2404 113.2952 109.3727 109.368 109.171 109.1707 106.2186 112.4517 109.9759 109.974 109.2663 109.2509 105.6945 112.9759 109.1251 109.1305 109.5816 109.5773 106.2246 113.6313 110.1838 110.1972 108.4897 108.4704 105.5293 110.9619 110.9627 111.5618 107.5898 107.7961 107.798 121.6087 118.777 119.6143 125.6443 113.7305 120.6252 121.2783 122.2437 116.478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 1 1 7 7 9 9 27 2 2 2 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 1 10 1 10 1 10 11 27 11 27 28 29 28 179.9523 -57.8905 57.8009 57.8145 179.9717 -64.3369 -57.9219 64.2353 179.9267 179.9677 57.9358 -58.0042 -57.9319 -179.9637 64.0962 57.8793 -64.1525 179.9074 179.8791 -58.11 57.8892 58.0006 -179.9885 -63.9893 -58.2411 63.7698 179.7691 -179.9948 57.8429 -57.8342 -57.8505 -180.0127 64.3101 57.867 -64.2952 -179.9724 179.9583 -58.0596 57.9913 57.5458 179.5279 -64.4211 -57.6427 64.3394 -179.6097 59.7754 -59.7841 -180.0058 -178.3186 62.1219 -58.0998 -62.1344 178.3061 58.0844 -0.2024 179.8081 -123.1195 56.891 122.7177 -57.2718 179.9322 -0.0526 -0.078 179.9372 180.0162 0.0182 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:8,11,6,10,4,2,3,5,7,9,1/CRV:2.3,4.3,10.3,11.1/rA:29O1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.210866 0.000000 4.340348 1.530792 0.000000 6.680028 1.531230 2.559824 0.000000 2.819801 2.526673 1.532955 3.909482 0.000000 7.711048 2.558432 3.928721 1.529229 5.084704 0.000000 2.418181 3.899007 2.546584 5.105690 1.530371 6.427864 0.000000 9.108823 3.899442 5.079014 2.519572 6.393418 1.521213 7.624813 0.000000 1.231208 5.080278 3.914644 6.428635 2.553802 7.637909 1.522038 8.932407 0.000000 2.339012 6.439340 5.143211 7.700361 3.936618 8.990491 2.598728 10.219359 1.490061 0.000000 3.572393 6.861008 5.419524 7.947008 4.507396 9.347668 2.992296 10.445703 2.498051 1.335816 0.000000 5.190242 1.097136 2.157827 2.154924 2.748721 2.789373 4.169742 4.177905 5.199195 6.598346 7.123568 0.000000 5.133293 1.097256 2.156625 2.153972 2.740453 2.773786 4.176939 4.198054 5.175141 6.582426 7.127307 1.761143 0.000000 4.746199 2.161970 1.096570 2.793281 2.163399 4.215185 2.789788 5.208500 4.191756 5.275314 5.398363 3.064822 2.508595 0.000000 4.796403 2.160443 1.096475 2.799699 2.163690 4.229134 2.770989 5.198896 4.211714 5.287037 5.387984 2.502411 3.062860 1.765707 0.000000 6.951809 2.156694 2.777166 1.097185 4.194648 2.155076 5.227661 2.762132 6.599994 7.787417 7.928771 3.059014 2.507534 2.560528 3.111459 0.000000 6.996117 2.152331 2.788265 1.097149 4.204652 2.156807 5.232683 2.720056 6.626162 7.811345 7.940425 2.490685 3.055301 3.122035 2.579623 1.760799 0.000000 2.793983 2.742175 2.165033 4.183563 1.097359 5.187944 2.156982 6.553169 2.806737 4.217872 4.927702 2.506859 3.045631 3.069756 2.522805 4.713899 4.385462 0.000000 2.709316 2.756751 2.160188 4.185962 1.097295 5.191140 2.159755 6.570583 2.763769 4.184549 4.913554 3.085372 2.513662 2.500729 3.066616 4.372660 4.724899 1.758700 0.000000 7.687000 2.777822 4.217059 2.162030 5.194855 1.096076 6.597819 2.146506 7.714407 9.105426 9.548380 2.559115 3.073309 4.745285 4.430447 3.063334 2.524376 5.063838 5.358740 0.000000 7.699911 2.820396 4.234836 2.161951 5.228642 1.095871 6.626710 2.150283 7.734370 9.122043 9.565536 3.164511 2.589002 4.409971 4.773349 2.488056 3.064066 5.400014 5.101872 1.765080 0.000000 3.102230 4.178260 2.749601 5.211988 2.151139 6.599315 1.096102 7.699716 2.133309 2.842431 2.927395 4.695191 4.372478 2.541004 3.059773 5.101095 5.394083 3.056589 2.512146 6.940284 6.740217 0.000000 3.113540 4.196384 2.797711 5.254799 2.152431 6.631218 1.096001 7.729648 2.137608 2.849578 2.940565 4.348105 4.716894 3.163467 2.573783 5.452214 5.150615 2.473580 3.058670 6.738614 6.997858 1.784262 0.000000 9.359016 4.225357 5.233376 2.779653 6.617036 2.169095 7.751709 1.094669 9.103865 10.331862 10.475783 4.743476 4.436403 5.130719 5.407059 2.570802 3.066076 6.946317 6.740606 3.065300 2.507968 7.670673 7.904970 0.000000 9.347172 4.197044 5.220286 2.782421 6.590189 2.169657 7.727674 1.094744 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2.65792 -1.09076 0.19337 -0.17184 0.51577 -0.07648 -0.02685 -0.07433 0.00671 0.00967 0.02238 0.04755 0.05217 0.00689 0.01646 0.05178 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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0.60309 0.86628 0.88479 0.92277 0.04195 0.13975 0.20821 1.17426 0.81420 0.72449 0.60501 0.86846 0.88487 0.92015 0.05032 0.14104 0.19997 1.17427 0.81421 0.72619 0.59675 0.86796 0.88372 0.92015 0.03820 0.14169 0.19780 1.17425 0.81420 0.72358 0.61388 0.85061 0.89093 0.93557 0.04066 0.11039 0.23922 1.17426 0.81426 0.72627 0.58878 0.86311 0.88762 0.92442 0.04766 0.13681 0.20793 1.17421 0.81413 0.72642 0.62870 0.87386 0.90561 0.92437 0.08415 0.16654 0.22337 1.17422 0.81433 0.72686 0.66868 0.89393 0.90556 0.92261 0.16911 0.19405 0.23153 1.17461 0.81383 0.79705 0.33220 0.94015 0.87111 0.66472 0.01280 0.04170 0.16611 1.17446 0.81399 0.76567 0.49030 0.91803 0.94747 0.74228 0.10591 0.01103 0.23411 1.17445 0.81414 0.76415 0.58417 0.95839 0.95326 0.70479 0.19945 0.10198 0.25414 0.51882 0.28329 0.51877 0.28417 0.51932 0.28644 0.51951 0.28762 0.51910 0.28844 0.51906 0.29102 0.51671 0.26451 0.51610 0.26272 0.51941 0.27981 0.51945 0.27827 0.51312 0.25185 0.51320 0.25052 0.51571 0.27285 0.51564 0.27284 0.51623 0.26552 0.51541 0.23077 0.51616 0.26156 0.51930 0.24411 -0.0110 -3.1429 0.0501 3.1433 -65.8560 -73.6830 -69.0079 10.8829 -0.1021 0.0577 3.6596 -4.1673 0.5077 10.8829 -0.1021 0.0577 -100.9158 -5.4708 0.0272 -7.1442 -24.9091 -0.2058 -6.9885 5.0166 0.1495 -0.3937 -5094.7297 -411.5531 -116.5924 139.0192 2.6454 36.0001 -0.4351 -0.4801 -0.0873 -972.3925 -931.7570 -81.7035 0.8522 -0.4573 -17.0954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:8,11,6,10,4,2,3,5,7,9,1/CRV:2.3,4.3,10.3,11.1/rA:29O1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.273561 0.000000 4.367969 1.545496 0.000000 6.748843 1.545209 2.582758 0.000000 2.833062 2.575229 1.544403 3.960629 0.000000 7.806075 2.582101 3.965965 1.545998 5.157316 0.000000 2.447218 3.947636 2.564299 5.147056 1.540521 6.493588 0.000000 9.233670 3.960632 5.159146 2.576390 6.500390 1.544051 7.723444 0.000000 1.267966 5.146105 3.942364 6.490255 2.571040 7.728196 1.531521 9.051996 0.000000 2.380975 6.508686 5.179044 7.761252 3.961225 9.079642 2.616241 10.337422 1.495280 0.000000 3.649966 6.968626 5.500104 8.039111 4.577995 9.466000 3.053729 10.592417 2.541963 1.361337 0.000000 5.230591 1.110006 2.179602 2.180219 2.800895 2.811015 4.235840 4.250138 5.266410 6.674987 7.250482 0.000000 5.233342 1.109996 2.179515 2.180136 2.801639 2.810509 4.235025 4.249712 5.266500 6.673202 7.246394 1.775106 0.000000 4.809955 2.178721 1.110709 2.809341 2.184183 4.251629 2.796636 5.274357 4.230436 5.314352 5.464269 3.094303 2.533430 0.000000 4.808058 2.178780 1.110697 2.808717 2.184077 4.251586 2.798413 5.274006 4.231158 5.317243 5.470002 2.534292 3.094275 1.776895 0.000000 7.044085 2.181514 2.813471 1.110414 4.252668 2.179591 5.267740 2.801973 6.670148 7.852933 8.015189 3.096743 2.537224 2.582767 3.133758 0.000000 7.042252 2.181445 2.813927 1.110401 4.252439 2.179579 5.268845 2.802094 6.670438 7.854906 8.019466 2.536857 3.096627 3.135628 2.582596 1.776168 0.000000 2.747474 2.813334 2.185846 4.257028 1.106747 5.284200 2.173300 6.688904 2.799173 4.223208 4.991356 2.582853 3.132515 3.101918 2.546134 4.793615 4.453832 0.000000 2.751055 2.811584 2.185822 4.256338 1.106749 5.282454 2.173103 6.687794 2.799680 4.221680 4.987722 3.128468 2.581764 2.547693 3.101821 4.454875 4.792792 1.764219 0.000000 7.774437 2.807517 4.250450 2.178100 5.270766 1.109207 6.669905 2.182301 7.806060 9.196836 9.672634 2.579586 3.130556 4.783075 4.441528 3.093216 2.533006 5.162426 5.454923 0.000000 7.776024 2.807525 4.250154 2.178154 5.270910 1.109185 6.669025 2.182229 7.805776 9.195135 9.669107 3.131223 2.579058 4.440721 4.782766 2.533188 3.093232 5.457907 5.160795 1.774300 0.000000 3.163902 4.247339 2.804737 5.276549 2.187682 6.684514 1.110198 7.813594 2.157902 2.860200 2.972423 4.781516 4.439658 2.578000 3.130939 5.160766 5.458338 3.097258 2.543957 7.033231 6.805139 0.000000 3.161561 4.248459 2.804409 5.276820 2.187853 6.685790 1.110198 7.814283 2.157650 2.862558 2.978067 4.443168 4.781776 3.127291 2.579599 5.456002 5.162188 2.544933 3.097242 6.808434 7.033596 1.767784 0.000000 9.485860 4.283069 5.317239 2.842832 6.718625 2.197943 7.843380 1.106530 9.219147 10.445235 10.614960 4.814188 4.472544 5.197951 5.494129 2.615200 3.164157 7.076316 6.849464 3.108439 2.548289 7.775950 7.976534 0.000000 9.484690 4.283173 5.317632 2.842904 6.718655 2.197938 7.844301 1.106511 9.219548 10.446916 10.618384 4.472875 4.813889 5.495328 5.198011 3.164065 2.615424 6.849651 7.075267 2.548286 3.108368 7.977778 7.777606 1.785720 0.000000 10.007980 4.780650 6.099268 3.540114 7.354353 2.204817 8.653836 1.105610 9.923574 11.255336 11.578400 4.938907 4.938322 6.264036 6.263957 3.818641 3.818773 7.466478 7.464845 2.531001 2.530826 8.783695 8.784920 1.787342 1.787348 0.000000 2.549965 7.328930 6.091962 8.658429 4.753848 9.911015 3.566616 11.226348 2.182831 1.098540 2.140954 7.415327 7.414529 6.281101 6.282836 8.793278 8.794351 4.879760 4.879261 9.972360 9.971381 3.867522 3.868494 11.368399 11.369431 12.105778 0.000000 4.526319 8.058881 6.580157 9.103209 5.672028 10.544340 4.149463 11.645486 3.532493 2.145416 1.095737 8.339134 8.334539 6.505503 6.511664 9.049834 9.054672 6.058025 6.054098 10.757328 10.753280 4.014215 4.019722 11.644784 11.648741 12.643284 2.489872 0.000000 4.078750 6.443730 4.917137 7.363626 4.272085 8.845194 2.748867 9.872574 2.832275 2.155811 1.096278 6.817501 6.812230 4.778566 4.786113 7.272333 7.277924 4.813263 4.808622 9.118361 9.113940 2.476770 2.484806 9.846260 9.850577 10.894787 3.128197 1.863762 0.000000 3.7950655 0.2587912 0.2448779 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= 141 141 141 141 141 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4634 LenP2D= 15418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.85D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.088053305957 -466.205939384325 -0.117886078367 -466.327706513132 -0.121767128807 -463.856274611043 2.471431902089 -466.125082496042 -2.268807884999 -466.404254787090 -0.279172291049 -466.415809140328 -0.011554353238 -466.416666495720 -0.000857355392 -466.416736936789 -0.000070441069 -466.416739471781 -0.000002534991 -466.416988469933 -0.000248998153 -466.416988535810 -0.000000065876 -466.416988532866 0.000000002944 -466.416988555874 -0.000000023008 -466.416988562039 -0.000000006166 -466.416988562129 -0.000000000089 -466.416988562159 -0.000000000030 -466.416988562159 0.000000000000 -466.416988562 18 4.645281273762e+02 -2.229207811039e+03 7.259080608905e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 983040000 MDV= 925373147 LenX= 925373147 LenY= 925351390 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.33612937e-03 -1.23650660e+00 1.97118361e-02 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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005266013 0.051494717 -0.000526109 0.002363950 -0.003961242 -0.001174893 -0.001921231 0.006964116 0.001259256 -0.003842489 0.004240729 0.000419624 -0.001883312 -0.001434004 -0.000564131 -0.002338601 -0.003848853 0.000673832 0.002603008 0.007290741 -0.000009036 0.005899199 0.002065691 -0.000403929 -0.007667980 -0.036279138 -0.000392763 0.008210598 0.011970906 0.000675127 -0.008518102 -0.019597468 0.000098736 -0.000374794 0.005092264 0.006124874 -0.000572303 0.005848690 -0.005527908 0.000305618 -0.005513853 -0.006456881 0.000434593 -0.006344703 0.005962877 0.000360212 -0.005376325 -0.006302504 0.000962475 -0.005860885 0.005938525 0.000224984 0.004518000 0.004165322 -0.000574553 0.004728593 -0.003781907 -0.001264857 0.005896907 0.005659453 -0.000942754 0.005897150 -0.005648233 -0.001121912 -0.008482523 -0.003795369 -0.001241230 -0.008395450 0.003778672 0.000936852 -0.005019882 -0.005383974 0.000671964 -0.004830798 0.005363367 0.007944686 0.001968489 0.000018814 -0.003962154 0.008141489 -0.000148310 -0.005966693 -0.005700103 -0.000166905 0.006008813 -0.005473256 0.000144374 0.051494717 0.008407373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.423309291777 -466.423320279084 -0.000010987306 -466.423320269911 0.000000009173 -466.423320306956 -0.000000037045 -466.423320349951 -0.000000042995 -466.423320350489 -0.000000000538 -466.423320350524 -0.000000000035 -466.423320350526 -0.000000000002 -466.423320351 8 4.638732036865e+02 -2.214835017607e+03 7.191325497058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 983040000 MDV= 925373147 LenX= 925373147 LenY= 925351390 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 V V V V V V V V V V V V V V V V -18.755414 -9.989386 -9.926925 -9.923979 -9.906480 -9.888681 -9.888295 -9.885588 -9.884355 -9.883861 -9.877402 -0.947901 -0.734999 -0.723236 -0.703161 -0.665977 -0.617514 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13256 0.85913 0.97844 0.87093 1.36105 1.06118 0.93453 0.45711 0.21342 0.35163 1.17431 0.81422 0.72390 0.61862 0.85784 0.87811 0.91631 0.04447 0.13978 0.20427 1.17431 0.81422 0.72272 0.62122 0.86098 0.87794 0.91259 0.04941 0.14485 0.18900 1.17432 0.81423 0.72477 0.61209 0.85902 0.87674 0.91338 0.04024 0.14071 0.19658 1.17428 0.81422 0.72278 0.62550 0.84384 0.88581 0.93163 0.04283 0.11000 0.23456 1.17431 0.81428 0.72450 0.60720 0.85236 0.87956 0.91703 0.04782 0.14058 0.19884 1.17426 0.81415 0.72493 0.64304 0.86764 0.89821 0.91605 0.08378 0.16899 0.22039 1.17426 0.81436 0.72496 0.68414 0.88457 0.89839 0.91559 0.16992 0.19751 0.23259 1.17468 0.81386 0.79647 0.35226 0.93286 0.85851 0.65497 0.01193 0.03400 0.17665 1.17449 0.81403 0.76439 0.50802 0.91045 0.93788 0.73781 0.09813 0.00249 0.23715 1.17449 0.81418 0.76303 0.60416 0.95163 0.94086 0.69819 0.19572 0.10348 0.25795 0.51338 0.29454 0.51339 0.29459 0.51376 0.30016 0.51376 0.30005 0.51355 0.30006 0.51356 0.30001 0.51195 0.27028 0.51197 0.27060 0.51412 0.29014 0.51413 0.29014 0.50755 0.25878 0.50752 0.25848 0.51098 0.27974 0.51098 0.27972 0.51139 0.27277 0.50958 0.24348 0.51097 0.26649 0.51365 0.25830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.219977 -0.371826 -0.367235 -0.352071 -0.385458 -0.356476 -0.511436 -0.696299 0.193813 -0.184837 -0.503668 0.192079 0.192023 0.186074 0.186185 0.186386 0.186431 0.217772 0.217428 0.195743 0.195738 0.233664 0.234002 0.209280 0.209300 0.215845 0.246936 0.222538 0.228044 0.00000 -1.83680501e-02 -1.30279270e+00 -2.49676380e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0467 -3.3114 -0.0635 3.3123 -65.5046 -73.5794 -69.5907 11.5512 0.2226 -0.1055 4.0537 -4.0212 -0.0325 11.5512 0.2226 -0.1055 -99.4020 -7.0885 -1.1633 -7.4550 -29.9884 -1.0178 -6.2983 4.9591 -0.8699 0.1012 -5190.3867 -423.9134 -118.4848 150.0168 5.3457 39.6751 -3.2038 2.2376 -2.4553 -992.4040 -960.5268 -84.1783 -0.8692 2.5898 -18.3370 0 -466.4233204 8.37E-9 1.324E-5 3.0137953,-2.98964,-0.0241553,8.5880465,0.1655228,-0.0784069 C01 [X(C10H18O1)] -0.0183681 -1.3027927 -0.0249676 @ -0.000003441 0.000001391 0.000002575 0.000014073 0.000002983 -0.000004668 0.000002646 -0.000003329 0.000000979 -0.000005919 -0.000002795 0.000003923 -0.000002799 0.000029962 0.000007323 -0.000009946 -0.000005198 0.000006739 0.000023433 -0.000041830 -0.000034705 0.000009283 0.000000562 -0.000001740 -0.000004728 0.000051597 0.000008943 0.000012223 -0.000042100 -0.000015485 -0.000007411 0.000025190 0.000007697 -0.000000955 0.000009738 0.000007625 -0.000001245 0.000006330 -0.000014196 0.000000447 -0.000013693 -0.000007915 -0.000003176 -0.000004410 0.000013187 -0.000000693 -0.000013561 -0.000007751 0.000001341 -0.000007585 0.000013558 -0.000003964 0.000005374 0.000001462 0.000003442 -0.000000846 -0.000018682 0.000001696 0.000012272 0.000004175 0.000000305 0.000004653 -0.000016126 -0.000004539 -0.000009400 0.000009484 -0.000006102 0.000000098 0.000015674 -0.000002007 -0.000011258 -0.000008109 -0.000005760 -0.000010039 0.000017216 0.000010028 0.000005853 0.000002701 -0.000019407 0.000017653 -0.000005073 -0.000008400 0.000001283 0.000007084 0.000011574 -0.000008895 0.000004103 136.1064 AuxInfo=1/0/N:8,11,6,10,4,2,3,5,7,9,1/CRV:2.3,4.3,10.3,11.1/rA:29O1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000171530 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:8,11,6,10,4,2,3,5,7,9,1/CRV:2.3,4.3,10.3,11.1/rA:29O1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30043.inp" -scrdir="/scratch/" chk=000171530-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 000171530 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000050 0.000014 0.023417 0.006196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.644409e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.4059406811 146 336 146 43 43 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:8,11,6,10,4,2,3,5,7,9,1/CRV:2.3,4.3,10.3,11.1/rA:29O1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.273562 0.000000 4.367969 1.545497 0.000000 6.748843 1.545208 2.582759 0.000000 2.833062 2.575229 1.544403 3.960629 0.000000 7.806074 2.582100 3.965965 1.545998 5.157315 0.000000 2.447218 3.947637 2.564299 5.147056 1.540521 6.493588 0.000000 9.233670 3.960632 5.159146 2.576389 6.500390 1.544052 7.723444 0.000000 1.267966 5.146105 3.942365 6.490256 2.571040 7.728196 1.531522 9.051996 0.000000 2.380976 6.508687 5.179044 7.761253 3.961226 9.079642 2.616241 10.337422 1.495279 0.000000 3.649965 6.968626 5.500104 8.039111 4.577995 9.466000 3.053728 10.592417 2.541962 1.361336 0.000000 5.230591 1.110006 2.179602 2.180219 2.800895 2.811014 4.235840 4.250138 5.266410 6.674987 7.250482 0.000000 5.233342 1.109996 2.179515 2.180137 2.801638 2.810508 4.235025 4.249712 5.266500 6.673202 7.246394 1.775105 0.000000 4.809954 2.178721 1.110709 2.809341 2.184182 4.251629 2.796636 5.274357 4.230436 5.314352 5.464268 3.094303 2.533430 0.000000 4.808058 2.178780 1.110697 2.808718 2.184078 4.251587 2.798413 5.274007 4.231158 5.317243 5.470001 2.534293 3.094276 1.776895 0.000000 7.044085 2.181513 2.813471 1.110413 4.252667 2.179591 5.267740 2.801973 6.670148 7.852933 8.015189 3.096743 2.537224 2.582767 3.133759 0.000000 7.042252 2.181444 2.813927 1.110401 4.252439 2.179579 5.268845 2.802094 6.670439 7.854906 8.019466 2.536857 3.096627 3.135628 2.582596 1.776168 0.000000 2.747474 2.813335 2.185846 4.257028 1.106747 5.284200 2.173300 6.688904 2.799174 4.223208 4.991356 2.582853 3.132514 3.101918 2.546134 4.793614 4.453831 0.000000 2.751054 2.811585 2.185823 4.256339 1.106748 5.282454 2.173103 6.687794 2.799680 4.221679 4.987722 3.128469 2.581764 2.547693 3.101821 4.454875 4.792792 1.764219 0.000000 7.774437 2.807516 4.250449 2.178100 5.270765 1.109207 6.669904 2.182302 7.806060 9.196835 9.672634 2.579585 3.130556 4.783075 4.441528 3.093216 2.533006 5.162425 5.454923 0.000000 7.776023 2.807524 4.250154 2.178154 5.270910 1.109184 6.669025 2.182229 7.805776 9.195135 9.669107 3.131222 2.579058 4.440721 4.782766 2.533188 3.093232 5.457906 5.160795 1.774300 0.000000 3.163902 4.247340 2.804737 5.276550 2.187683 6.684515 1.110199 7.813595 2.157903 2.860200 2.972422 4.781517 4.439658 2.578000 3.130939 5.160766 5.458338 3.097259 2.543957 7.033231 6.805140 0.000000 3.161561 4.248460 2.804409 5.276820 2.187854 6.685791 1.110198 7.814283 2.157650 2.862557 2.978067 4.443169 4.781776 3.127291 2.579599 5.456002 5.162188 2.544933 3.097242 6.808433 7.033596 1.767785 0.000000 9.485860 4.283068 5.317239 2.842832 6.718625 2.197943 7.843380 1.106529 9.219147 10.445235 10.614960 4.814188 4.472544 5.197952 5.494130 2.615201 3.164157 7.076316 6.849464 3.108439 2.548290 7.775950 7.976534 0.000000 9.484689 4.283172 5.317631 2.842903 6.718655 2.197938 7.844301 1.106511 9.219548 10.446916 10.618384 4.472875 4.813889 5.495328 5.198012 3.164064 2.615424 6.849651 7.075267 2.548286 3.108367 7.977778 7.777606 1.785719 0.000000 10.007980 4.780649 6.099268 3.540114 7.354353 2.204817 8.653837 1.105610 9.923575 11.255336 11.578400 4.938907 4.938323 6.264037 6.263957 3.818641 3.818773 7.466478 7.464845 2.531002 2.530827 8.783696 8.784920 1.787342 1.787348 0.000000 2.549965 7.328931 6.091962 8.658430 4.753849 9.911015 3.566616 11.226348 2.182830 1.098540 2.140953 7.415328 7.414529 6.281101 6.282836 8.793278 8.794351 4.879761 4.879261 9.972360 9.971381 3.867522 3.868493 11.368400 11.369431 12.105778 0.000000 4.526319 8.058881 6.580157 9.103210 5.672028 10.544340 4.149463 11.645487 3.532492 2.145416 1.095737 8.339134 8.334539 6.505503 6.511663 9.049834 9.054672 6.058025 6.054097 10.757328 10.753280 4.014215 4.019723 11.644784 11.648741 12.643285 2.489871 0.000000 4.078751 6.443730 4.917137 7.363626 4.272086 8.845194 2.748867 9.872574 2.832275 2.155812 1.096278 6.817502 6.812230 4.778566 4.786113 7.272333 7.277924 4.813263 4.808622 9.118361 9.113939 2.476770 2.484806 9.846261 9.850577 10.894787 3.128197 1.863763 0.000000 C10H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:8,11,6,10,4,2,3,5,7,9,1/CRV:2.3,4.3,10.3,11.1/rA:29O1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.7950658 0.2587912 0.2448779 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= 5253 NPrTT= 25936 LenC2= 4634 LenP2D= 15418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.85D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.111292691375 -466.220038236319 -0.108745544944 -466.307756998743 -0.087718762425 -464.072167856305 2.235589142439 -466.146796757975 -2.074628901671 -466.412466532215 -0.265669774239 -466.421812828930 -0.009346296715 -466.422756591579 -0.000943762649 -466.423020699509 -0.000264107930 -466.423023120312 -0.000002420803 -466.423323087570 -0.000299967258 -466.423323074466 0.000000013104 -466.423323134070 -0.000000059604 -466.423323183351 -0.000000049280 -466.423323187991 -0.000000004641 -466.423323188112 -0.000000000121 -466.423323188105 0.000000000007 -466.423323188 17 4.638731949600e+02 -2.214835000215e+03 7.191325413857e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179208. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 2.10D+02 9.68D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 3.73D+01 1.22D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 9.21D-02 3.62D-02. 86 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 2.45D-05 5.10D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 2.04D-09 6.69D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 2.02D-13 5.17D-08. 1 vectors produced by pass 6 Test12= 4.92D-15 1.11D-09 XBig12= 1.05D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.141 8.714 115.471 0.032 0.019 77.662 166.723 22.491 246.847 0.063 0.112 131.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT891.100S 2017-09-24T17:24:26.000+02:00 -18.75541 -9.98939 -9.92693 -9.92398 -9.90648 -9.88868 -9.88830 -9.88559 -9.88436 -9.88386 -9.87740 -0.94790 -0.73500 -0.72324 -0.70316 -0.66598 -0.61751 -0.57825 -0.54913 -0.51501 -0.50948 -0.46990 -0.42978 -0.42677 -0.41685 -0.41036 -0.37955 -0.37628 -0.36684 -0.34706 -0.34613 -0.34391 -0.32180 -0.31846 -0.31692 -0.29421 -0.29172 -0.27744 -0.27721 -0.27061 -0.26442 -0.25771 -0.20142 -0.10229 0.00712 0.07903 0.08442 0.09246 0.09543 0.11320 0.11913 0.12402 0.13744 0.14222 0.14949 0.15423 0.16673 0.16704 0.16967 0.17621 0.18137 0.19174 0.19462 0.19851 0.21117 0.21481 0.22231 0.22625 0.23600 0.24521 0.24678 0.25642 0.26912 0.27430 0.28110 0.28324 0.29918 0.30963 0.31400 0.32109 0.33006 0.34434 0.35510 0.35799 0.37084 0.37411 0.38457 0.38997 0.43240 0.43331 0.44032 0.45076 0.46313 0.46574 0.49099 0.51324 0.51413 0.52421 0.52958 0.55838 0.57995 0.58826 0.70232 0.77338 0.77871 0.78124 0.84109 0.84724 0.87305 0.90733 0.92237 0.93177 0.96132 0.98365 0.98658 1.00468 1.01415 1.02646 1.05709 1.08596 1.09325 1.10917 1.12324 1.14942 1.15628 1.16180 1.18065 1.19884 1.22019 1.24468 1.30554 1.32993 1.43060 1.53353 1.65985 22.36255 22.50748 22.53115 22.56840 22.60617 22.64096 22.66379 22.67342 22.69065 22.69218 41.54023 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.219977 -0.371827 -0.367236 -0.352071 -0.385463 -0.356480 -0.511434 -0.696299 0.193815 -0.184843 -0.503664 0.192081 0.192023 0.186076 0.186185 0.186388 0.186431 0.217773 0.217429 0.195744 0.195739 0.233664 0.234003 0.209281 0.209301 0.215845 0.246938 0.222537 0.228043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.219977 0.012276 0.005024 0.020748 0.049739 0.035003 -0.043767 -0.061872 0.193815 0.062094 -0.053085 0.00000 -2.26020472e-02 -1.30296507e+00 -2.61690021e-04 1.39141056e+02 8.71407128e+00 1.15471098e+02 3.19132865e-02 1.93045462e-02 7.76622477e+01 -0.0006 -0.0004 0.0006 4.2941 9.0238 18.7570 37.8822 53.4342 54.8857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2324 49.6756 53.4109 83.9450 94.5263 128.8486 136.0830 139.1180 146.4002 191.2767 225.2997 254.7438 324.6160 410.2430 412.8248 450.1268 530.7149 554.8671 650.7981 723.3469 731.6704 769.5063 812.4515 835.9009 888.2556 913.3748 962.6723 973.0152 996.7150 1004.9241 1018.3935 1034.9138 1059.9136 1080.9240 1085.7280 1098.9884 1119.6996 1186.8679 1188.6218 1228.8345 1231.7624 1270.4691 1275.3985 1277.5301 1282.2869 1295.1162 1297.6086 1316.7103 1346.4563 1356.8575 1361.3742 1389.0723 1422.2020 1435.8422 1462.3753 1464.3404 1468.8829 1476.0224 1476.4690 1483.7487 1489.9098 1581.0151 1634.7900 2949.5857 2952.6422 2960.9330 2961.7549 2970.2499 2972.2907 2986.4437 2995.3913 2996.2120 3006.4414 3016.4065 3035.8683 3059.8529 3068.8631 3071.1860 3100.5791 3126.7398 3205.7262 3.4292 2.0151 3.8960 1.9186 2.0946 2.4496 3.7005 1.8498 2.0947 4.5832 1.1341 3.5870 3.2485 1.6562 3.4031 3.0195 4.3366 3.4209 1.4163 1.0700 1.1148 1.2216 4.6028 1.3252 1.8756 1.3130 1.8132 1.3279 1.2001 3.3262 1.1388 3.0901 2.7811 2.1151 2.3333 1.4055 2.6629 1.8118 1.7249 1.3837 1.4369 1.2246 1.4570 1.2894 1.0343 1.0807 1.1248 1.5212 1.5985 1.6689 1.7158 1.2177 1.2355 1.1138 1.0725 1.0692 1.0746 1.0732 1.0425 1.0838 1.0943 7.3889 4.2357 1.0589 1.0587 1.0596 1.0595 1.0580 1.0374 1.0970 1.0999 1.0602 1.0975 1.1033 1.1045 1.1034 1.1007 1.0992 1.0595 1.0949 1.1144 0.0028 0.0029 0.0065 0.0080 0.0110 0.0240 0.0404 0.0211 0.0265 0.0988 0.0339 0.1371 0.2017 0.1642 0.3417 0.3605 0.7196 0.6205 0.3534 0.3299 0.3516 0.4262 1.7901 0.5456 0.8719 0.6454 0.9900 0.7407 0.7024 1.9791 0.6959 1.9500 1.8408 1.4560 1.6205 1.0002 1.9670 1.5037 1.4358 1.2311 1.2845 1.1646 1.3964 1.2399 1.0020 1.0680 1.1159 1.5539 1.7074 1.8103 1.8736 1.3844 1.4723 1.3529 1.3513 1.3508 1.3660 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