Gaussian 09 GINC-KIMIK2079 CBGUSER 000268518 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:8,9,7,4,10,6,5,3,2,1/CRV:2.3,3.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3CC3CC3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s5;s7;s2s9;s4;s4;s6;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6653.inp" -scrdir="/scratch/" chk=000268518.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 6 21 5 10 4 5 7 6 11 12 8 13 14 9 15 16 17 18 10 19 20 1.4355 0.9768 1.363 1.3573 1.5015 1.419 1.4018 1.5337 1.1116 1.1105 1.4959 1.1047 1.1078 1.3962 1.0968 1.0981 1.1042 1.098 1.4023 1.0864 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 4 4 5 3 3 3 6 6 11 2 2 3 1 1 1 4 4 13 3 3 9 5 5 5 16 16 17 7 7 10 2 2 9 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 21 10 5 7 7 6 11 12 11 12 12 3 8 8 4 13 14 13 14 14 9 15 15 16 17 18 17 18 18 10 19 19 9 20 20 110.7657 118.8826 121.732 120.2911 117.9632 113.6219 108.569 110.7474 109.8976 108.4045 105.2716 121.9714 115.4687 122.5594 112.0911 108.5378 102.499 111.3629 112.3714 109.5776 120.1697 119.5796 120.2497 111.5364 111.4024 111.4385 106.8198 108.5621 106.8461 118.5031 120.7458 120.7511 122.5078 115.8956 121.5966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 10 10 5 5 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 11 11 11 12 12 12 2 2 2 3 3 3 3 3 15 15 7 7 19 19 1 1 1 2 2 2 2 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 7 7 7 7 9 9 9 9 6 6 6 5 5 10 10 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 4 13 14 3 8 9 20 6 11 12 6 11 12 2 8 2 8 9 15 9 15 1 13 14 1 13 14 1 13 14 16 17 18 16 17 18 10 19 10 19 2 20 2 20 -58.5334 64.8852 -179.2445 0.1587 -179.593 0.1828 -179.8919 -140.7052 96.694 -18.4178 40.665 -81.9358 162.9524 -179.1569 0.5772 -0.4964 179.2377 179.1801 -1.1899 0.4995 -179.8705 -75.865 162.319 38.9464 46.0008 -75.8152 160.8122 160.5611 38.7451 -84.6275 -119.8508 -0.5891 118.6404 60.3991 179.6608 -61.1097 -0.1847 179.8025 -179.8122 0.175 -0.1699 179.909 179.8429 -0.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3286 LenP2D= 11827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.34D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00325 0.00552 0.00896 0.01462 0.01727 0.01932 0.02091 0.02105 0.02131 0.02203 0.02630 0.03924 0.05319 0.05662 0.05842 0.07118 0.07431 0.09897 0.12062 0.13403 0.14060 0.14168 0.15989 0.16003 0.16012 0.16092 0.16164 0.16673 0.22087 0.22170 0.22976 0.23696 0.24548 0.25049 0.29331 0.30602 0.32298 0.32491 0.32687 0.32903 0.33238 0.33301 0.33836 0.33931 0.33976 0.34187 0.35258 0.36469 0.40769 0.41451 0.44180 0.44685 0.45951 0.51067 0.52546 0.53893 RFO step: Lambda=-2.79918300D-07. 1 2 3 0.00188664 0.00000375 0.00000000 0.00000380 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.78504 1.87160 2.58947 2.57937 2.88162 2.70623 2.67788 2.91196 2.10326 2.09626 2.86633 2.09862 2.08480 2.67005 2.06762 2.09371 2.07975 2.09125 2.66499 2.06883 2.07186 1.90456 2.06777 2.09209 2.13573 2.05537 2.03437 1.91279 1.89933 1.90189 1.87243 1.83200 2.13759 2.02036 2.12523 1.99279 1.92122 1.81829 1.90739 1.93231 1.88800 2.09044 2.08604 2.10650 1.94906 1.89885 1.95398 1.89160 1.86720 1.90167 2.06857 2.11335 2.10124 2.14653 2.02104 2.11561 -1.00498 1.14765 -3.11484 0.00136 3.14149 0.00656 -3.13833 -2.87536 1.23812 -0.75618 0.26854 -1.90116 2.38773 3.13152 -0.00853 -0.01228 3.13086 -3.12838 0.03472 0.01548 -3.10460 -1.15449 2.96861 0.89077 1.02077 -1.13931 3.06602 2.99539 0.83530 -1.24255 -1.99683 0.09030 2.19303 1.14332 -3.05274 -0.95001 -0.00833 -3.14136 3.11150 -0.02154 -0.00307 -3.14119 3.13003 -0.00809 0.00017 -0.00001 0.00006 -0.00004 0.00000 -0.00008 0.00000 -0.00005 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00004 -0.00009 0.00009 0.00000 0.00010 -0.00002 -0.00004 -0.00002 -0.00005 0.00001 0.00003 -0.00005 0.00002 0.00004 -0.00006 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00019 -0.00006 0.00005 -0.00009 -0.00030 0.00002 0.00027 -0.00003 -0.00010 0.00028 -0.00004 -0.00001 -0.00012 0.00001 -0.00010 -0.00006 -0.00005 -0.00017 -0.00006 0.00000 -0.00034 -0.00007 -0.00001 -0.00009 0.00010 -0.00002 0.00019 0.00006 -0.00033 -0.00020 0.00035 0.00002 -0.00032 0.00030 -0.00014 -0.00048 0.00020 -0.00011 0.00024 0.00033 -0.00010 -0.00031 0.00042 -0.00005 -0.00045 -0.00020 0.00055 -0.00010 0.00029 0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00432 0.00370 0.00397 -0.00008 -0.00007 -0.00033 -0.00020 0.00106 0.00137 0.00083 0.00125 0.00157 0.00102 0.00058 0.00057 0.00039 0.00038 -0.00049 -0.00083 -0.00030 -0.00064 -0.00103 -0.00022 -0.00071 -0.00108 -0.00026 -0.00075 -0.00093 -0.00012 -0.00061 -0.00250 -0.00214 -0.00220 -0.00249 -0.00213 -0.00219 -0.00007 -0.00003 0.00026 0.00031 0.00041 0.00027 0.00037 0.00023 0.00033 -0.00012 0.00017 -0.00006 -0.00001 0.00006 -0.00002 -0.00035 0.00003 0.00012 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 -0.00001 0.00004 0.00015 0.00002 0.00000 -0.00027 -0.00010 -0.00020 0.00021 -0.00002 0.00027 0.00004 -0.00014 0.00028 -0.00018 -0.00034 0.00006 -0.00001 -0.00005 0.00014 -0.00002 -0.00042 0.00027 -0.00007 0.00006 -0.00001 0.00010 -0.00009 0.00004 0.00014 -0.00021 0.00007 0.00007 -0.00011 0.00004 0.00004 -0.00008 0.00002 -0.00005 0.00003 0.00182 0.00227 0.00211 0.00004 0.00026 0.00041 -0.00035 -0.00251 -0.00313 -0.00268 -0.00207 -0.00269 -0.00224 0.00014 -0.00010 -0.00028 -0.00052 -0.00034 0.00001 0.00009 0.00045 -0.00026 -0.00054 -0.00075 0.00023 -0.00005 -0.00026 -0.00012 -0.00040 -0.00061 -0.00191 -0.00171 -0.00189 -0.00169 -0.00149 -0.00167 0.00032 0.00010 -0.00004 -0.00025 -0.00059 0.00021 -0.00038 0.00042 0.00039 0.00007 0.00011 -0.00001 -0.00010 -0.00024 0.00000 -0.00008 0.00000 0.00002 0.00022 -0.00008 -0.00004 -0.00016 -0.00001 -0.00015 -0.00007 -0.00001 -0.00002 -0.00004 -0.00001 -0.00061 -0.00017 -0.00021 0.00013 0.00008 0.00025 0.00022 -0.00009 -0.00005 -0.00038 0.00002 0.00008 -0.00034 0.00025 -0.00001 -0.00049 -0.00022 0.00016 0.00017 0.00040 -0.00012 -0.00022 0.00033 0.00000 -0.00031 -0.00041 0.00061 -0.00002 0.00019 0.00009 0.00002 -0.00011 0.00004 -0.00004 0.00000 0.00614 0.00597 0.00609 -0.00004 0.00019 0.00008 -0.00055 -0.00146 -0.00176 -0.00185 -0.00082 -0.00113 -0.00122 0.00071 0.00047 0.00011 -0.00014 -0.00083 -0.00082 -0.00021 -0.00020 -0.00129 -0.00076 -0.00146 -0.00085 -0.00032 -0.00101 -0.00105 -0.00052 -0.00121 -0.00441 -0.00385 -0.00409 -0.00418 -0.00362 -0.00386 0.00025 0.00008 0.00022 0.00006 -0.00018 0.00048 -0.00001 0.00065 2.78543 1.87167 2.58958 2.57936 2.88153 2.70600 2.67787 2.91188 2.10327 2.09628 2.86655 2.09854 2.08476 2.66990 2.06761 2.09356 2.07968 2.09125 2.66497 2.06879 2.07185 1.90395 2.06759 2.09188 2.13585 2.05545 2.03462 1.91302 1.89924 1.90183 1.87205 1.83201 2.13768 2.02002 2.12548 1.99278 1.92072 1.81807 1.90755 1.93248 1.88839 2.09032 2.08583 2.10684 1.94906 1.89854 1.95356 1.89222 1.86718 1.90185 2.06866 2.11337 2.10113 2.14657 2.02100 2.11561 -0.99884 1.15361 -3.10875 0.00131 -3.14151 0.00664 -3.13888 -2.87682 1.23636 -0.75803 0.26772 -1.90228 2.38651 3.13223 -0.00806 -0.01218 3.13072 -3.12921 0.03390 0.01527 -3.10480 -1.15577 2.96785 0.88931 1.01993 -1.13963 3.06501 2.99434 0.83478 -1.24376 -2.00123 0.08645 2.18894 1.13914 -3.05636 -0.95387 -0.00808 -3.14128 3.11172 -0.02148 -0.00325 -3.14071 3.13001 -0.00745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000034 0.007027 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.360892e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 6 21 5 10 4 5 7 6 11 12 8 13 14 9 15 16 17 18 10 19 20 1.4738 0.9904 1.3703 1.3649 1.5249 1.4321 1.4171 1.5409 1.113 1.1093 1.5168 1.1105 1.1032 1.4129 1.0941 1.1079 1.1006 1.1066 1.4103 1.0948 1.0964 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 5 4 4 5 3 3 3 6 6 11 2 2 3 1 1 1 4 4 13 3 3 9 5 5 5 16 16 17 7 7 10 2 2 9 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 21 10 5 7 7 6 11 12 11 12 12 3 8 8 4 13 14 13 14 14 9 15 15 16 17 18 17 18 18 10 19 19 9 20 20 109.1232 118.4743 119.8678 122.3681 117.764 116.5611 109.595 108.8236 108.9702 107.2821 104.9658 122.4751 115.7583 121.7665 114.1783 110.0776 104.1801 109.2854 110.7135 108.1743 119.7732 119.5213 120.6938 111.6731 108.7961 111.9547 108.381 106.9829 108.9574 118.5201 121.086 120.392 122.9872 115.7972 121.2153 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 21 21 21 10 10 5 5 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 11 11 11 12 12 12 2 2 2 3 3 3 3 3 15 15 7 7 19 1 1 1 2 2 2 2 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 7 7 7 7 9 9 9 6 6 6 5 5 10 10 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 4 13 14 3 8 9 20 6 11 12 6 11 12 2 8 2 8 9 15 9 15 1 13 14 1 13 14 1 13 14 16 17 18 16 17 18 10 19 10 19 2 20 2 -57.5813 65.7553 -178.4672 0.0777 -180.006 0.3758 -179.8132 -164.7461 70.9392 -43.3258 15.3865 -108.9283 136.8068 179.4227 -0.4886 -0.7038 179.3848 -179.2432 1.9894 0.8867 -177.8807 -66.1471 170.089 51.0372 58.4859 -65.2779 175.6702 171.623 47.8591 -71.1927 -114.4096 5.174 125.6513 65.5073 -174.909 -54.4318 -0.4771 -179.9868 178.2756 -1.234 -0.1758 -179.9768 179.3374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:8,9,7,4,10,6,5,3,2,1/CRV:2.3,3.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3CC3CC3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s5;s7;s2s9;s4;s4;s6;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498064 0.000000 3.150349 2.433003 0.000000 2.463500 3.808923 1.501503 0.000000 4.554063 1.362959 1.419036 2.551359 0.000000 1.435527 4.895460 2.540098 1.533664 3.774816 0.000000 3.000797 2.799243 1.401794 2.518498 2.417473 2.971395 0.000000 5.389888 2.418444 2.556599 3.013875 1.495903 4.351374 3.814033 0.000000 4.316101 2.419614 2.425232 3.801595 2.769288 4.323450 1.396232 4.263205 0.000000 5.386949 1.357318 2.769984 4.271351 2.342457 5.096278 2.405114 3.678568 1.402295 0.000000 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-0.04386 0.16355 0.22251 -0.02121 0.16521 -0.01940 0.08332 -0.05304 0.21466 -0.00575 -0.00471 -0.02727 -0.01059 -0.02121 0.02535 0.01304 -0.00303 -0.00011 -0.03586 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85957 0.94237 0.89328 1.32567 1.07786 1.06094 0.51229 0.35351 0.27531 1.15976 0.83032 0.88966 0.73725 1.04329 1.05689 0.82801 0.10182 0.10547 0.27809 1.17435 0.81394 0.75442 0.39114 0.90169 0.92615 0.77784 -0.12287 -0.14867 0.20627 1.17422 0.81415 0.72216 0.67085 0.87782 0.92141 0.89721 0.07811 0.22224 0.18793 1.17441 0.81394 0.76461 0.37820 0.87352 0.92282 0.76374 0.08329 0.00058 0.21101 1.17441 0.81423 0.74588 0.60634 0.93474 0.74144 0.91401 0.19505 0.05563 0.15971 1.17437 0.81402 0.75711 0.53203 0.94515 0.94155 0.73909 0.05498 0.12661 0.21937 1.17417 0.81427 0.72625 0.70407 0.94682 0.88139 0.92032 0.27480 0.15940 0.19573 1.17436 0.81410 0.75414 0.50897 0.92306 0.94274 0.76677 -0.07007 0.13811 0.24311 1.17441 0.81417 0.76823 0.49318 0.95768 0.87210 0.76013 0.17062 0.14060 0.22428 0.50805 0.26889 0.51072 0.26481 0.51923 0.27410 0.51294 0.26127 0.50824 0.19108 0.51162 0.26378 0.50583 0.22918 0.51157 0.26195 0.51815 0.25064 0.51754 0.24319 0.49513 0.16835 2.6727 0.3015 1.3543 3.0114 -60.1345 -59.3093 -58.8940 8.4413 4.8739 -1.2439 -0.6885 0.1366 0.5519 8.4413 4.8739 -1.2439 1.2820 -0.1093 -5.1575 -13.9788 -7.0325 9.5453 6.9442 -3.0151 1.1563 -10.6738 -1231.5118 -706.3025 -109.4238 147.0084 34.2773 102.6949 -36.8592 -18.7882 -33.6495 -359.3547 -213.8896 -137.6175 -33.7586 7.3517 13.1772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,7,4,10,6,5,3,2,1/CRV:2.3,3.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3CC3CC3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s5;s7;s2s9;s4;s4;s6;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551977 0.000000 3.189599 2.456795 0.000000 2.531171 3.835459 1.524890 0.000000 4.588697 1.370287 1.432077 2.559523 0.000000 1.473778 5.051329 2.607910 1.540941 3.913132 0.000000 3.072955 2.829680 1.417071 2.578188 2.439182 2.997881 0.000000 5.401961 2.446394 2.576554 2.990204 1.516796 4.501914 3.850395 0.000000 4.403905 2.438840 2.448050 3.864757 2.786160 4.402226 1.412931 4.301458 0.000000 5.456109 1.364944 2.789988 4.313687 2.350364 5.221851 2.426517 3.710444 1.410255 0.000000 2.778135 4.215691 2.168509 1.112998 2.934318 2.174470 3.225638 3.086520 4.442560 4.797540 0.000000 3.445087 4.063751 2.155781 1.109291 2.736180 2.149568 3.368175 2.708878 4.530243 4.763021 1.762657 0.000000 2.128158 5.938180 3.532966 2.176738 4.701746 1.110543 4.091601 5.002579 5.493315 6.241477 2.536647 2.395029 0.000000 2.045908 5.103266 2.825404 2.189562 4.113711 1.103229 2.930448 4.854434 4.225518 5.123996 3.097814 2.567637 1.792960 0.000000 2.328014 3.923519 2.175592 2.793097 3.435894 2.625237 1.094136 4.744818 2.184435 3.427260 3.430059 3.695234 3.724996 2.488828 0.000000 5.554351 3.160887 2.947028 3.037795 2.183913 4.417224 4.258908 1.107942 4.836604 4.352507 3.334638 2.371223 4.764421 4.653258 5.060494 0.000000 6.424360 2.476487 3.462267 4.069787 2.141870 5.578691 4.579192 1.100555 4.737317 3.840348 4.120037 3.793994 6.102694 5.885400 5.565130 1.791023 0.000000 5.225288 3.230168 2.878972 2.899724 2.186427 4.422900 4.211967 1.106643 4.843102 4.407079 2.596288 2.717800 4.792719 5.008768 4.977968 1.780014 1.796442 0.000000 4.829757 3.419660 3.448302 4.762961 3.880366 5.054139 2.189125 5.394793 1.094779 2.179343 5.344060 5.486501 6.163104 4.774063 2.536777 5.915400 5.796906 5.921372 0.000000 6.476580 2.089891 3.885612 5.408432 3.321175 6.298812 3.433288 4.536220 2.189406 1.096382 5.867693 5.825718 7.327950 6.151025 4.354979 5.192133 4.446402 5.272574 2.532344 0.000000 0.990407 5.771067 3.476295 2.709836 4.762211 2.027137 3.542827 5.433553 4.836927 5.780959 2.539690 3.660348 2.431485 2.880876 2.952051 5.690645 6.438033 5.064507 5.315889 6.801144 0.000000 2.1207260 0.9664861 0.6888016 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3283 LenP2D= 11777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.41D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.640338725594 -440.694657914641 -0.054319189047 -440.812635130506 -0.117977215865 -440.820282856571 -0.007647726065 -440.823482593403 -0.003199736832 -440.823979026650 -0.000496433247 -440.824005306510 -0.000026279860 -440.824007086386 -0.000001779876 -440.824050600512 -0.000043514126 -440.824050620052 -0.000000019541 -440.824050669949 -0.000000049897 -440.824050698220 -0.000000028271 -440.824050699970 -0.000000001750 -440.824050700051 -0.000000000081 -440.824050700071 -0.000000000021 -440.824050700058 0.000000000013 -440.824050700 16 4.390131816009e+02 -2.048311127802e+03 6.578838547455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209649. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05153150e+00 1.18625027e-01 5.32822789e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001129992 -0.027545604 -0.001338908 -0.008201793 0.003247876 -0.001412344 -0.000716406 0.005284372 0.001616957 0.005443659 0.012903347 -0.000646938 -0.005928508 -0.001843796 -0.000807268 0.003037945 0.005123614 -0.006387632 0.006531767 -0.012573548 -0.000138085 -0.003352659 0.012540498 0.000724280 -0.006607435 -0.004802991 -0.001908895 -0.005706662 0.000403918 -0.000610177 0.004010423 -0.000123012 -0.000145433 -0.001670235 -0.002943414 0.000037777 0.001143636 0.006499487 -0.002233922 0.000361736 0.007657811 0.002063629 -0.000342344 0.001810925 -0.000085104 0.005593301 0.002680354 -0.002068448 -0.000762583 -0.005339940 -0.000599718 0.004883257 0.001900677 0.004074757 -0.002345888 -0.005329968 -0.000794938 -0.000614926 -0.000444719 -0.000035289 0.004113723 0.000894115 0.010695696 0.027545604 0.005751551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -440.829095392508 -440.829147962386 -0.000052569878 -440.829146967936 0.000000994450 -440.829148710478 -0.000001742542 -440.829179615164 -0.000030904686 -440.829179459724 0.000000155440 -440.829179717523 -0.000000257799 -440.829179735509 -0.000000017986 -440.829179736320 -0.000000000811 -440.829179736341 -0.000000000021 -440.829179736343 -0.000000000002 -440.829179736346 -0.000000000003 -440.829179736 12 4.386281456677e+02 -2.036681291850e+03 6.522908178578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29208470. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -18.767433 -13.988692 -9.954845 -9.940392 -9.927233 -9.920666 -9.916651 -9.910182 -9.907620 -9.889141 -0.933214 -0.856777 -0.743098 -0.713352 -0.677410 -0.628828 -0.591530 -0.540459 -0.537079 -0.464815 -0.443097 -0.436545 -0.420400 -0.393652 -0.380865 -0.376101 -0.358992 -0.355406 -0.342657 -0.327667 -0.326186 -0.311180 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2018-02-27T10:39:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.433092 -0.030550 0.325739 -0.566110 0.013885 -0.341439 -0.304284 -0.797220 -0.195281 -0.375385 0.223060 0.224469 0.206671 0.225792 0.300686 0.224596 0.264992 0.226477 0.231209 0.239275 0.336512 0.00000 -9.92067 -9.91665 -9.91018 -9.90762 -9.88914 -0.93321 -0.85678 -0.74310 -0.71335 -0.67741 -0.62883 -0.59153 -0.54046 -0.53708 -0.46481 -0.44310 -0.43655 -0.42040 -0.39365 -0.38087 -0.37610 -0.35899 -0.35541 -0.34266 -0.32767 -0.32619 -0.31118 -0.28151 -0.24759 -0.22900 -0.22063 -0.19291 -0.05073 -0.04158 0.03310 0.07586 0.08505 0.09180 0.11232 0.11909 0.12729 0.13375 0.14577 0.15024 0.16317 0.16919 0.18143 0.18960 0.19570 0.20794 0.22378 0.23688 0.25031 0.25866 0.27324 0.28217 0.29108 0.31246 0.31536 0.33054 0.33299 0.35117 0.36222 0.36750 0.38280 0.38936 0.40372 0.40663 0.41338 0.42946 0.43854 0.45692 0.50655 0.50917 0.53433 0.56725 0.57757 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-0.00760 -0.00860 -0.00231 0.04842 0.01665 1.05082 -0.23396 0.01494 0.21483 0.83840 0.24561 0.50780 -0.10219 0.26998 -0.13536 -0.13299 0.13646 -0.45639 0.37154 -0.05112 0.04345 -0.42395 0.11891 -0.01528 -0.18346 0.14462 0.19574 -0.00937 0.48240 -0.01712 -0.13309 0.11941 -0.06529 -0.12470 0.01860 0.00603 -0.08373 -0.09102 0.02809 -0.12122 0.08112 0.06079 -0.07866 -0.12868 0.01269 -0.13602 -0.01044 0.01642 -0.03986 -0.00918 0.03651 0.12982 -0.06639 -0.09834 0.15131 -0.63119 -1.45038 0.87139 -0.36967 -0.00509 -0.62942 0.56989 -0.00250 -0.44859 -0.05223 -0.19688 -0.17244 0.52110 0.14823 0.07334 0.25966 0.13217 0.09849 -0.05125 -0.06492 0.04988 0.00161 -0.20082 -0.00763 -0.00145 -0.01715 -0.00619 -0.00759 0.02476 0.01214 -0.00181 -0.00113 -0.03884 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13236 0.85951 0.94632 0.90945 1.34700 1.08660 1.00042 0.53978 0.39350 0.22970 1.15979 0.83030 0.89073 0.74610 1.04297 1.04383 0.83010 0.10426 0.11100 0.28084 1.17440 0.81395 0.75364 0.41349 0.89335 0.91531 0.77318 -0.11056 -0.13120 0.20354 1.17425 0.81417 0.72317 0.65748 0.86707 0.90443 0.91076 0.07111 0.15880 0.21901 1.17445 0.81398 0.76418 0.39161 0.87080 0.91087 0.76140 0.08025 0.00606 0.20755 1.17442 0.81421 0.74055 0.63062 0.92707 0.77031 0.87906 0.18278 0.07745 0.16113 1.17441 0.81402 0.75734 0.54998 0.94245 0.93017 0.73515 0.05496 0.12741 0.23124 1.17420 0.81429 0.72575 0.71221 0.94726 0.87350 0.91214 0.25252 0.15806 0.20131 1.17439 0.81412 0.75368 0.51881 0.91737 0.93336 0.76546 -0.07015 0.13610 0.24923 1.17443 0.81418 0.76832 0.49630 0.95937 0.86447 0.75761 0.16780 0.13833 0.22505 0.50825 0.27268 0.50902 0.27441 0.51542 0.28026 0.51490 0.26261 0.51077 0.18734 0.50740 0.26843 0.50662 0.23257 0.50869 0.27370 0.51413 0.25870 0.51686 0.24498 0.48931 0.17365 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.444647 -0.039907 0.300883 -0.500248 0.018839 -0.357608 -0.317129 -0.771235 -0.192382 -0.365855 0.219072 0.216572 0.204318 0.222489 0.301887 0.224169 0.260809 0.217609 0.227170 0.238154 0.337039 0.00000 9.97607125e-01 2.60146991e-01 2.71257627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5357 0.6612 0.6895 2.7096 -60.9878 -60.4347 -58.2066 9.9918 3.8042 0.2996 -1.1114 -0.5584 1.6697 9.9918 3.8042 0.2996 -3.2370 3.5250 -3.9513 -17.4508 -1.5849 3.2518 10.6561 -3.3693 -4.7397 -5.4451 -1293.8377 -723.7932 -114.0032 173.2580 12.3341 117.2659 -34.9574 -15.2697 -47.2675 -381.0469 -213.0649 -136.6924 -22.3224 -5.5460 11.5353 0 -440.8291797 3.727E-9 6.995E-5 -0.826281,-0.4151328,1.2414137,7.4286402,2.8283441,0.2227165 C01 [X(C8H11N1O1)] 0.9976071 0.260147 0.2712576 @ 0.000093071 -0.000177984 0.000094300 -0.000095946 -0.000010928 0.000021341 -0.000037640 0.000032685 -0.000089332 -0.000020033 -0.000120645 0.000090545 0.000179103 -0.000081377 0.000017728 -0.000045774 0.000318154 -0.000140540 -0.000094483 -0.000056500 -0.000000489 -0.000021807 0.000110985 -0.000054465 0.000078752 0.000024489 0.000037644 0.000008369 0.000027555 -0.000025068 0.000003091 0.000025070 -0.000003415 0.000019909 0.000008720 -0.000024578 -0.000010048 -0.000056937 0.000027257 -0.000018778 -0.000038346 0.000021372 0.000004334 0.000028509 -0.000005196 0.000012720 -0.000040134 0.000030727 -0.000001300 -0.000020039 -0.000011538 -0.000018540 -0.000026255 0.000001369 -0.000006183 0.000016174 0.000005759 -0.000001184 0.000000532 0.000016282 -0.000027634 0.000036271 -0.000009703 126.0917 AuxInfo=1/0/N:8,9,7,4,10,6,5,3,2,1/CRV:2.3,3.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3CC3CC3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s5;s7;s2s9;s4;s4;s6;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000268518 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:8,9,7,4,10,6,5,3,2,1/CRV:2.3,3.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3CC3CC3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s5;s7;s2s9;s4;s4;s6;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7216.inp" -scrdir="/scratch/" chk=000268518-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000227 0.000059 0.026917 0.008894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.483066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 504.9331104656 122 284 122 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 126.0917 AuxInfo=1/0/N:8,9,7,4,10,6,5,3,2,1/CRV:2.3,3.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3CC3CC3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s5;s7;s2s9;s4;s4;s6;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551978 0.000000 3.189599 2.456795 0.000000 2.531172 3.835460 1.524891 0.000000 4.588698 1.370287 1.432077 2.559524 0.000000 1.473779 5.051330 2.607910 1.540942 3.913133 0.000000 3.072955 2.829680 1.417070 2.578188 2.439182 2.997881 0.000000 5.401961 2.446393 2.576554 2.990204 1.516796 4.501915 3.850394 0.000000 4.403905 2.438841 2.448049 3.864758 2.786160 4.402226 1.412931 4.301458 0.000000 5.456109 1.364945 2.789988 4.313688 2.350364 5.221851 2.426518 3.710444 1.410255 0.000000 2.778135 4.215691 2.168509 1.112997 2.934318 2.174470 3.225638 3.086520 4.442561 4.797540 0.000000 3.445087 4.063752 2.155781 1.109291 2.736181 2.149568 3.368175 2.708878 4.530243 4.763021 1.762657 0.000000 2.128158 5.938181 3.532967 2.176738 4.701747 1.110543 4.091601 5.002579 5.493315 6.241477 2.536647 2.395029 0.000000 2.045908 5.103267 2.825405 2.189563 4.113712 1.103228 2.930448 4.854434 4.225518 5.123996 3.097814 2.567638 1.792961 0.000000 2.328013 3.923520 2.175592 2.793098 3.435895 2.625237 1.094136 4.744818 2.184435 3.427260 3.430060 3.695235 3.724996 2.488828 0.000000 5.554351 3.160887 2.947029 3.037795 2.183913 4.417224 4.258908 1.107943 4.836604 4.352507 3.334638 2.371224 4.764422 4.653258 5.060495 0.000000 6.424360 2.476487 3.462267 4.069787 2.141870 5.578691 4.579191 1.100555 4.737317 3.840349 4.120037 3.793994 6.102694 5.885401 5.565131 1.791023 0.000000 5.225289 3.230168 2.878973 2.899724 2.186427 4.422901 4.211967 1.106644 4.843102 4.407080 2.596288 2.717801 4.792719 5.008769 4.977969 1.780014 1.796441 0.000000 4.829757 3.419661 3.448301 4.762961 3.880366 5.054140 2.189125 5.394792 1.094779 2.179343 5.344060 5.486501 6.163104 4.774063 2.536777 5.915400 5.796906 5.921372 0.000000 6.476580 2.089891 3.885612 5.408433 3.321175 6.298812 3.433288 4.536219 2.189407 1.096382 5.867693 5.825719 7.327951 6.151025 4.354980 5.192133 4.446402 5.272575 2.532345 0.000000 0.990407 5.771067 3.476295 2.709836 4.762211 2.027138 3.542827 5.433553 4.836926 5.780959 2.539690 3.660349 2.431486 2.880877 2.952051 5.690646 6.438033 5.064507 5.315888 6.801144 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:8,9,7,4,10,6,5,3,2,1/CRV:2.3,3.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3CC3CC3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s5;s7;s2s9;s4;s4;s6;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1207260 0.9664859 0.6888015 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3283 LenP2D= 11777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.41D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.655166478649 -440.704258499421 -0.049092020772 -440.816099194399 -0.111840694978 -440.824661938626 -0.008562744227 -440.828561204416 -0.003899265790 -440.829071369195 -0.000510164779 -440.829101402204 -0.000030033009 -440.829103506166 -0.000002103962 -440.829222042394 -0.000118536228 -440.829222321522 -0.000000279128 -440.829222246167 0.000000075355 -440.829222393414 -0.000000147246 -440.829222396801 -0.000000003387 -440.829222396998 -0.000000000198 -440.829222397055 -0.000000000057 -440.829222397063 -0.000000000008 -440.829222397 16 4.386278858314e+02 -2.036680806776e+03 6.522905880817e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29208674. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29206384. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.77D-15 1.52D-09 XBig12= 1.87D+02 7.32D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 6.46D+01 1.82D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 1.84D-01 8.20D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 3.35D-05 6.18D-04. 34 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 6.25D-09 7.93D-06. 3 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 5.69D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 2.66D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.995 -6.129 109.043 -0.215 -1.142 57.037 195.081 -7.116 206.601 -0.150 -3.259 91.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT549.200S 2018-02-27T10:42:39.000+01:00 -18.76743 -13.98869 -9.95485 -9.94040 -9.92723 -9.92068 -9.91666 -9.91019 -9.90763 -9.88915 -0.93321 -0.85677 -0.74310 -0.71335 -0.67741 -0.62883 -0.59153 -0.54046 -0.53708 -0.46482 -0.44310 -0.43655 -0.42040 -0.39366 -0.38087 -0.37611 -0.35899 -0.35541 -0.34266 -0.32768 -0.32619 -0.31118 -0.28151 -0.24759 -0.22899 -0.22062 -0.19291 -0.05074 -0.04158 0.03309 0.07586 0.08504 0.09180 0.11230 0.11906 0.12728 0.13375 0.14577 0.15023 0.16316 0.16918 0.18142 0.18959 0.19569 0.20794 0.22378 0.23688 0.25029 0.25865 0.27320 0.28213 0.29105 0.31244 0.31536 0.33052 0.33298 0.35114 0.36221 0.36743 0.38276 0.38934 0.40370 0.40658 0.41336 0.42945 0.43850 0.45690 0.50653 0.50919 0.53431 0.56724 0.57754 0.62849 0.64368 0.65029 0.66347 0.68662 0.72946 0.74860 0.80189 0.83540 0.84508 0.88408 0.90710 0.93941 0.96581 0.97616 0.98313 1.00177 1.04138 1.08710 1.09828 1.12116 1.15130 1.16639 1.17567 1.25551 1.33066 1.36906 1.41735 1.47475 1.61616 22.33201 22.50091 22.53155 22.58066 22.63487 22.64694 22.68863 22.74430 31.53896 41.46348 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 O N C C C C C C C C H H H H H H H H H H H -0.444593 -0.039783 0.300880 -0.500318 0.018563 -0.357679 -0.317125 -0.771209 -0.192340 -0.365903 0.219122 0.216614 0.204341 0.222506 0.301913 0.224177 0.260813 0.217620 0.227200 0.238156 0.337044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.107549 -0.039783 0.300880 -0.064581 0.018563 0.069167 -0.015212 -0.068599 0.034860 -0.127746 0.00000 -8.97782480e-01 5.53015139e-01 -1.57191358e-01 1.08994641e+02 -6.12879944e+00 1.09043115e+02 -2.14572821e-01 -1.14196464e+00 5.70366936e+01 -0.0003 0.0003 0.0003 5.3454 9.9471 12.8817 47.9681 119.5301 148.3020 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 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