Gaussian 09 GINC-KIMIK2133 CBGUSER 000069151 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:8,9,4,5,6,10,7,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s4;s5;s1s6;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11920.inp" -scrdir="/scratch/" chk=000069151.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 7 10 3 4 6 5 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 23 1.3518 1.352 1.3904 1.4929 1.3906 1.4895 1.3856 1.5259 1.0942 1.0983 1.5272 1.0942 1.0983 1.3854 1.0846 1.0858 1.0955 1.0948 1.0944 1.0955 1.0947 1.0944 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 2 2 5 2 2 2 8 8 11 3 3 3 9 9 13 2 2 10 1 1 3 4 4 4 17 17 18 5 5 5 20 20 21 1 1 6 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 4 6 6 5 7 7 8 11 12 11 12 12 9 13 14 13 14 14 10 15 15 3 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 23 23 116.3654 121.0546 119.7374 119.208 121.9353 117.9004 120.1643 112.3054 112.1407 109.2311 109.9886 108.49 104.3184 112.425 112.1367 109.1718 109.9289 108.435 104.3682 117.9058 121.7926 120.3015 124.0497 114.4997 121.4505 111.0664 110.0979 111.9079 107.908 107.6651 108.0481 111.039 110.0922 111.8654 107.9358 107.6886 108.0768 124.0413 115.1629 120.7957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 2 7 7 7 2 2 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 10 10 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 3 16 6 23 5 7 5 7 8 11 12 8 11 12 10 15 10 15 9 13 14 9 13 14 1 16 1 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 23 1 23 -0.0114 -179.8868 -0.0065 -179.9548 0.0056 179.993 179.9947 -0.0179 -90.0073 34.4516 149.5845 90.0035 -145.5376 -30.4047 0.0018 179.8719 179.9912 -0.1387 -90.0113 34.4578 149.613 90.0016 -145.5293 -30.3742 0.0236 179.8906 -179.9888 -0.1217 -60.3661 -179.8266 59.9924 173.9933 54.5328 -65.6483 60.4699 -58.9906 -179.1717 -60.281 -179.7551 60.0594 174.0407 54.5666 -65.6189 60.5192 -58.9549 -179.1404 0.0111 179.9566 -179.8611 0.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3643 LenP2D= 13120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.53D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00407 0.00429 0.00886 0.01638 0.01690 0.02142 0.02249 0.02273 0.02293 0.02315 0.03099 0.04201 0.04322 0.05155 0.05532 0.05542 0.05563 0.05594 0.05615 0.09289 0.09447 0.12807 0.12907 0.15418 0.15934 0.16000 0.16000 0.16000 0.16006 0.16022 0.16109 0.16136 0.21614 0.22331 0.22594 0.23229 0.24291 0.24931 0.26112 0.29736 0.30260 0.33245 0.33871 0.33893 0.34083 0.34186 0.34212 0.34271 0.34278 0.34311 0.34326 0.34369 0.35264 0.35345 0.35501 0.37568 0.43665 0.47022 0.47868 0.49877 0.53325 0.54376 RFO step: Lambda=-2.11885415D-07. 1 2 3 0.00347022 0.00000709 0.00000000 0.00000522 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.57879 2.58207 2.69781 2.87669 2.68054 2.87671 2.68351 2.93696 2.08813 2.09072 2.93636 2.08964 2.09140 2.66614 2.07193 2.07522 2.08745 2.08844 2.08836 2.08729 2.08868 2.08866 2.07126 2.03224 2.13982 2.05110 2.09128 2.14876 2.05371 2.07997 1.95300 1.93289 1.90898 1.90444 1.89942 1.86263 1.95990 1.93289 1.90437 1.90790 1.89770 1.85795 2.09941 2.09505 2.08872 2.18328 2.01410 2.08580 1.93371 1.93338 1.94042 1.88900 1.87765 1.88767 1.93123 1.93496 1.94233 1.88930 1.87688 1.88705 2.14658 2.02413 2.11247 -0.00137 3.13950 -0.00660 3.13612 -0.09573 3.08787 3.09355 -0.00603 -1.53502 0.59401 2.64207 1.55782 -2.59633 -0.54827 -0.00117 -3.13983 -3.09645 0.04807 -1.48752 0.65084 2.69041 1.61146 -2.53336 -0.49380 0.00772 -3.13312 -3.09358 0.04876 -1.03817 -3.13485 1.04888 3.09976 1.00308 -1.09637 1.07347 -1.02321 -3.12266 -1.03738 -3.13385 1.04832 3.09337 0.99690 -1.10411 1.07173 -1.02475 -3.12576 0.00797 -3.13481 -3.13654 0.00387 0.00009 -0.00005 0.00002 -0.00002 0.00001 -0.00007 0.00001 -0.00005 0.00002 0.00005 -0.00005 0.00005 0.00005 0.00009 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00004 -0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00011 -0.00004 -0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00002 -0.00012 -0.00007 0.00018 -0.00026 0.00017 0.00011 -0.00002 0.00025 0.00004 0.00006 0.00023 0.00023 -0.00009 -0.00001 0.00003 0.00005 0.00002 0.00002 0.00004 -0.00002 0.00008 0.00019 -0.00004 0.00021 -0.00018 -0.00018 -0.00004 0.00024 -0.00002 0.00042 0.00025 -0.00007 -0.00009 -0.00053 0.00035 0.00028 -0.00002 0.00011 -0.00025 -0.00053 -0.00018 0.00017 0.00001 -0.00013 -0.00029 0.00042 -0.00011 0.00006 0.00033 -0.00018 0.00004 -0.00015 -0.00017 0.00003 0.00048 -0.00020 0.00004 -0.00020 -0.00005 -0.00024 0.00029 -0.00010 -0.00004 -0.00016 -0.00009 -0.00003 -0.00062 0.00032 -0.00027 -0.00090 -0.00071 -0.00095 -0.00125 -0.00106 -0.00130 0.00004 -0.00023 0.00037 0.00010 0.00291 0.00350 0.00300 0.00351 0.00409 0.00360 0.00032 0.00026 -0.00024 -0.00030 -0.00032 -0.00006 -0.00013 -0.00079 -0.00053 -0.00060 -0.00008 0.00019 0.00012 -0.00043 -0.00008 -0.00017 -0.00110 -0.00075 -0.00084 -0.00039 -0.00004 -0.00013 0.00019 0.00012 0.00046 0.00039 0.00006 -0.00006 0.00014 -0.00002 -0.00013 -0.00005 -0.00014 -0.00018 0.00001 -0.00008 -0.00015 0.00010 -0.00006 -0.00006 0.00004 -0.00003 0.00004 0.00003 0.00000 0.00004 0.00003 -0.00002 -0.00004 -0.00001 0.00010 0.00005 -0.00015 0.00001 -0.00006 0.00005 0.00011 -0.00013 -0.00004 0.00002 -0.00010 0.00015 0.00048 -0.00029 -0.00005 0.00013 -0.00032 0.00003 -0.00003 -0.00005 0.00007 0.00001 0.00009 -0.00010 0.00019 -0.00004 -0.00018 0.00003 -0.00004 0.00004 0.00015 -0.00011 0.00003 0.00000 -0.00007 0.00000 0.00004 0.00013 -0.00016 0.00023 -0.00027 0.00019 -0.00036 0.00013 0.00007 0.00018 0.00012 -0.00205 -0.00204 -0.00196 -0.00209 -0.00209 -0.00201 0.00026 0.00026 0.00030 0.00030 0.00187 0.00216 0.00200 0.00192 0.00222 0.00206 -0.00038 0.00013 -0.00044 0.00007 -0.00051 -0.00065 -0.00055 -0.00043 -0.00057 -0.00047 -0.00057 -0.00071 -0.00061 -0.00058 -0.00060 -0.00056 -0.00064 -0.00066 -0.00061 -0.00056 -0.00058 -0.00053 -0.00043 0.00014 -0.00043 0.00014 0.00015 -0.00009 0.00002 -0.00009 0.00005 -0.00030 0.00003 -0.00007 -0.00001 0.00017 -0.00011 0.00016 0.00018 0.00017 -0.00005 -0.00004 0.00006 0.00007 0.00002 0.00007 0.00007 -0.00003 0.00004 0.00018 0.00006 0.00026 -0.00033 -0.00018 -0.00009 0.00029 0.00009 0.00029 0.00021 -0.00005 -0.00019 -0.00038 0.00082 -0.00001 -0.00006 0.00023 -0.00057 -0.00050 -0.00021 0.00012 0.00009 -0.00012 -0.00020 0.00032 0.00008 0.00002 0.00015 -0.00015 0.00001 -0.00012 -0.00003 -0.00008 0.00051 -0.00020 -0.00003 -0.00019 -0.00001 -0.00011 0.00012 0.00012 -0.00031 0.00003 -0.00044 0.00010 -0.00055 0.00050 -0.00015 -0.00295 -0.00275 -0.00291 -0.00334 -0.00314 -0.00330 0.00029 0.00002 0.00067 0.00040 0.00478 0.00566 0.00500 0.00543 0.00631 0.00566 -0.00006 0.00039 -0.00068 -0.00022 -0.00084 -0.00071 -0.00068 -0.00123 -0.00110 -0.00107 -0.00064 -0.00052 -0.00048 -0.00101 -0.00068 -0.00073 -0.00173 -0.00141 -0.00145 -0.00095 -0.00062 -0.00066 -0.00024 0.00026 0.00003 0.00052 2.57894 2.58198 2.69783 2.87660 2.68059 2.87641 2.68354 2.93688 2.08811 2.09089 2.93624 2.08981 2.09157 2.66631 2.07188 2.07518 2.08751 2.08851 2.08837 2.08736 2.08875 2.08862 2.07130 2.03242 2.13988 2.05136 2.09095 2.14859 2.05362 2.08025 1.95309 1.93317 1.90919 1.90438 1.89923 1.86226 1.96073 1.93289 1.90430 1.90813 1.89713 1.85744 2.09921 2.09517 2.08881 2.18316 2.01390 2.08612 1.93379 1.93339 1.94057 1.88885 1.87765 1.88755 1.93120 1.93488 1.94284 1.88910 1.87685 1.88686 2.14657 2.02402 2.11260 -0.00125 3.13919 -0.00658 3.13567 -0.09563 3.08732 3.09406 -0.00618 -1.53797 0.59126 2.63916 1.55448 -2.59948 -0.55158 -0.00088 -3.13981 -3.09578 0.04847 -1.48274 0.65650 2.69541 1.61690 -2.52705 -0.48814 0.00766 -3.13273 -3.09425 0.04854 -1.03901 -3.13557 1.04820 3.09854 1.00197 -1.09744 1.07283 -1.02373 -3.12315 -1.03838 -3.13453 1.04760 3.09164 0.99549 -1.10556 1.07078 -1.02537 -3.12642 0.00773 -3.13455 -3.13651 0.00439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000027 0.009958 0.003470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.689644e-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 R22 R23 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 7 10 3 4 6 5 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 23 1.3646 1.3664 1.4276 1.5223 1.4185 1.5223 1.4201 1.5542 1.105 1.1064 1.5539 1.1058 1.1067 1.4109 1.0964 1.0982 1.1046 1.1052 1.1051 1.1045 1.1053 1.1053 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 3 3 4 2 2 5 2 2 2 8 8 11 3 3 3 9 9 13 2 2 10 1 1 3 4 4 4 17 17 18 5 5 5 20 20 21 1 1 6 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 4 6 6 5 7 7 8 11 12 11 12 12 9 13 14 13 14 14 10 15 15 3 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 23 23 116.439 122.6027 117.5195 119.8217 123.1152 117.6687 119.1732 111.8987 110.7462 109.3766 109.1163 108.8288 106.7209 112.2943 110.7467 109.1122 109.3147 108.7302 106.4525 120.2876 120.0373 119.6749 125.0928 115.3995 119.5077 110.7933 110.7743 111.1778 108.2319 107.5814 108.1553 110.6513 110.865 111.2872 108.2491 107.5375 108.1201 122.99 115.9742 121.0358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 2 7 7 7 2 2 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 10 10 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 3 16 6 23 5 7 5 7 8 11 12 8 11 12 10 15 10 15 9 13 14 9 13 14 1 16 1 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 23 1 -0.0787 179.88 -0.3783 179.6863 -5.485 176.9219 177.2476 -0.3456 -87.9502 34.0343 151.3796 89.2565 -148.759 -31.4138 -0.0669 -179.8991 -177.4136 2.7542 -85.2285 37.2905 154.149 92.3301 -145.1509 -28.2924 0.4423 -179.5148 -177.249 2.7939 -59.4826 -179.6139 60.0965 177.6033 57.472 -62.8176 61.5055 -58.6258 -178.9154 -59.4373 -179.5564 60.0645 177.2373 57.1183 -63.2609 61.4054 -58.7136 -179.0928 0.4565 -179.6113 -179.7107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:8,9,4,5,6,10,7,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s4;s5;s1s6;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.795174 0.000000 2.417564 1.390373 0.000000 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15976 0.83033 0.89252 0.72623 1.11936 0.97098 0.83958 0.18880 0.00802 0.24986 1.17436 0.81385 0.76162 0.35939 0.92836 0.91230 0.76759 -0.13769 -0.12657 0.15774 1.17431 0.81380 0.75673 0.38015 0.92800 0.91121 0.79054 -0.12352 -0.16234 0.16441 1.17419 0.81417 0.72119 0.68821 0.89878 0.91528 0.89399 0.15035 0.17142 0.14074 1.17418 0.81418 0.72023 0.69689 0.90078 0.91290 0.89543 0.15503 0.15934 0.14086 1.17431 0.81397 0.75276 0.51556 0.93210 0.92835 0.79352 -0.03309 0.22485 0.24792 1.17435 0.81400 0.76295 0.51814 0.89447 0.93580 0.78555 0.17551 0.23429 0.22887 1.17422 0.81434 0.72814 0.67041 0.92307 0.91252 0.88555 0.21836 0.21200 0.14958 1.17423 0.81433 0.72813 0.67063 0.92424 0.91075 0.88550 0.22459 0.20804 0.15072 1.17438 0.81414 0.76757 0.48040 0.96848 0.86896 0.77118 0.18365 0.12925 0.20769 0.51999 0.25301 0.51768 0.26122 0.51996 0.25514 0.51702 0.26170 0.51917 0.23610 0.52321 0.21943 0.51424 0.25721 0.51554 0.25975 0.51547 0.26251 0.51405 0.25530 0.51573 0.26059 0.51568 0.26517 0.52287 0.23523 3.2241 1.1512 -0.4203 3.4492 -66.1276 -56.2870 -62.4234 -4.3490 1.6176 -2.2031 -4.5149 5.3257 -0.8107 -4.3490 1.6176 -2.2031 0.2929 -0.1780 0.9878 -7.6331 15.2101 -5.3864 -5.2461 -0.5634 -0.4647 0.0887 -1086.1061 -832.8254 -198.9186 -45.6382 16.3144 1.8204 -21.8846 -2.7174 -9.5197 -312.8368 -212.3450 -174.9796 -6.7290 1.1253 1.9072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:8,9,4,5,6,10,7,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s4;s5;s1s6;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871333 0.000000 2.471223 1.427619 0.000000 4.392109 1.522281 2.587926 0.000000 3.828965 2.594237 1.522292 3.081942 0.000000 2.440656 1.418481 2.433420 2.545016 3.861076 0.000000 1.364636 2.436684 1.420055 3.859982 2.537994 2.742453 0.000000 5.142667 2.549034 3.412519 1.554170 3.732921 3.380692 4.615588 0.000000 4.614397 3.401873 2.554708 3.691738 1.553852 4.612298 3.407581 4.692122 0.000000 1.366372 2.453827 2.790077 3.844257 4.308318 1.410860 2.321553 4.604955 5.075279 0.000000 4.925294 2.174866 2.766310 1.104989 2.730413 3.408309 4.152897 2.182031 2.997313 4.593655 0.000000 4.866418 2.158455 3.436181 1.106363 4.070300 2.672873 4.570830 2.179306 4.450114 4.064316 1.774402 0.000000 4.592265 2.790881 2.175489 2.763924 1.105792 4.168196 3.391690 3.062052 2.184919 4.865163 2.323162 3.826725 0.000000 3.997868 3.445855 2.155327 4.084844 1.106719 4.568396 2.643427 4.523033 2.178005 4.753169 3.800911 5.106858 1.772234 0.000000 3.417861 2.184311 3.436301 2.750084 4.768537 1.096416 3.838116 3.460325 5.443593 2.173550 3.727970 2.467566 4.923804 5.553839 0.000000 2.086564 3.437056 2.181440 4.760783 2.729218 3.840195 1.098157 5.446705 3.491485 3.298729 4.894701 5.548295 3.687904 2.410213 4.935409 0.000000 5.057902 2.810805 3.822978 2.203308 4.458440 3.185073 4.798046 1.104633 5.530330 4.345092 3.104620 2.537073 3.925254 5.164516 3.068191 5.703024 0.000000 6.212102 3.507330 4.378073 2.203460 4.483370 4.333044 5.652432 1.105155 5.254337 5.627551 2.514865 2.518418 3.667198 5.304612 4.253338 6.457472 1.790381 0.000000 5.106746 2.821687 3.226416 2.208547 3.272293 3.822498 4.392190 1.105111 4.444789 4.839654 2.555282 3.107165 2.471044 3.864641 4.153058 5.057967 1.782964 1.789902 0.000000 4.341481 3.801903 2.815427 4.405990 2.201157 4.784630 3.224026 5.523818 1.104547 4.975176 3.854557 5.073532 3.105501 2.532641 5.684411 3.128840 6.253222 6.179582 5.311074 0.000000 5.621934 4.373769 3.512204 4.453694 2.204429 5.652238 4.350599 5.270718 1.105284 6.140810 3.611312 5.241623 2.517263 2.518780 6.460418 4.269394 6.203198 5.692554 4.902195 1.790610 0.000000 4.891100 3.211428 2.830351 3.209093 2.209768 4.393198 3.862231 4.409279 1.105269 5.074135 2.395477 3.764274 2.562991 3.107421 5.057035 4.198662 5.277358 4.847439 4.411032 1.782522 1.789735 0.000000 2.092880 3.453454 3.885770 4.730887 5.402702 2.187793 3.300622 5.425522 6.127375 1.096063 5.549988 4.779533 5.951027 5.816441 2.518812 4.171452 5.004479 6.412453 5.741581 5.960901 7.204220 6.082979 0.000000 1.5135040 1.2560668 0.7810845 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3638 LenP2D= 13019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 9.38D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.726037033083 -404.797312614923 -0.071275581840 -404.927078775235 -0.129766160313 -404.928239582959 -0.001160807723 -404.935968695026 -0.007729112067 -404.936425888893 -0.000457193867 -404.936448333812 -0.000022444919 -404.936450810995 -0.000002477183 -404.936527766014 -0.000076955019 -404.936527850301 -0.000000084288 -404.936527932415 -0.000000082113 -404.936528011072 -0.000000078657 -404.936528014649 -0.000000003577 -404.936528014866 -0.000000000217 -404.936528014899 -0.000000000033 -404.936528014900 -0.000000000001 -404.936528015 16 4.035087356658e+02 -1.974812845475e+03 6.489280642003e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26847676e+00 4.52897593e-01 -1.65340854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011096166 -0.005696565 0.001159260 0.016208605 0.013681636 -0.011165037 0.009829304 -0.005618173 0.007911327 0.006126818 0.007048039 -0.009759438 0.005418382 -0.008826254 0.008594129 -0.003352945 0.006103590 -0.001479173 -0.016803760 -0.011182212 0.004146437 0.004359378 0.004588730 0.003809567 0.003964650 -0.004655784 -0.003157166 -0.021749441 0.002466505 0.000060554 0.004456798 -0.006243328 0.000443516 -0.001742890 0.005070225 -0.003687943 0.004603313 0.005903999 0.000154896 -0.002126064 -0.005056787 0.003892308 0.000912312 0.006343810 -0.002800983 0.001927970 -0.007875260 0.003308752 -0.004044251 0.003922293 0.002230052 0.006302504 0.003740849 0.000174463 0.000900590 -0.004101104 0.005479960 -0.004227838 -0.003558946 -0.002147363 0.006167109 -0.004186817 -0.000172703 0.001207331 0.004053290 -0.005561349 -0.007241707 0.004078265 -0.001434068 0.021749441 0.006614973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -404.944727339319 -404.944749986660 -0.000022647341 -404.944750014919 -0.000000028259 -404.944750042970 -0.000000028051 -404.944750051312 -0.000000008342 -404.944750051838 -0.000000000527 -404.944750051886 -0.000000000048 -404.944750051886 0.000000000000 -404.944750051890 -0.000000000004 -404.944750052 9 4.027867213350e+02 -1.955180726517e+03 6.395686056329e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 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 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 -13.990498 -9.928125 -9.926621 -9.926143 -9.918414 -9.909015 -9.908803 -9.906890 -9.894527 -9.891953 -0.856239 -0.756366 -0.715120 -0.679952 -0.661855 -0.589224 -0.577574 -0.544470 -0.520822 -0.450581 -0.444862 -0.414155 -0.388160 -0.386729 -0.386072 -0.376727 -0.357732 -0.343311 -0.334331 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15981 0.83031 0.89366 0.74241 1.10904 0.96094 0.84102 0.19089 0.02525 0.24735 1.17445 0.81392 0.75938 0.40809 0.91290 0.89266 0.75888 -0.13346 -0.12260 0.15467 1.17441 0.81387 0.75351 0.44350 0.91026 0.89060 0.77818 -0.11534 -0.14718 0.16235 1.17425 0.81421 0.71973 0.70249 0.88577 0.90433 0.88620 0.15215 0.16782 0.13928 1.17425 0.81421 0.71880 0.71225 0.88960 0.90035 0.88566 0.15757 0.16105 0.13762 1.17438 0.81402 0.75218 0.54038 0.91748 0.91383 0.78956 -0.03691 0.21665 0.25484 1.17442 0.81405 0.76243 0.53567 0.87999 0.91981 0.78515 0.17183 0.21581 0.23456 1.17427 0.81437 0.72670 0.68343 0.91801 0.90463 0.87388 0.21958 0.21048 0.15117 1.17427 0.81436 0.72671 0.68302 0.91834 0.90487 0.87323 0.22515 0.20874 0.15029 1.17443 0.81418 0.76715 0.49797 0.95617 0.85624 0.76966 0.17351 0.12688 0.20938 0.51510 0.26653 0.51354 0.26981 0.51474 0.27098 0.51323 0.27134 0.51453 0.25420 0.51734 0.23760 0.51048 0.26256 0.51114 0.26746 0.51090 0.26891 0.51028 0.26080 0.51127 0.26796 0.51132 0.27229 0.51686 0.24634 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 N C C C C C C C C C H H H H H H H H H H H H H -0.000688 0.381112 0.335841 -0.546236 -0.551350 -0.336385 -0.493717 -0.676516 -0.678986 -0.345571 0.218366 0.216647 0.214285 0.215426 0.231272 0.245059 0.226960 0.221401 0.220191 0.228926 0.220773 0.216393 0.236795 0.00000 1.27065255e+00 4.51394116e-01 -1.91843405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2297 1.1473 -0.4876 3.4619 -65.9830 -56.2871 -62.7943 -4.3638 1.8776 -2.3182 -4.2948 5.4010 -1.1062 -4.3638 1.8776 -2.3182 0.0691 -0.4820 0.2783 -6.7059 15.9100 -6.6478 -5.1171 -0.5268 -0.6931 0.5457 -1109.4838 -875.5113 -212.6473 -49.4256 23.2178 0.1743 -22.7816 0.4737 -9.8101 -322.1912 -219.6847 -182.7105 -5.4136 2.1063 1.6231 0 -404.9447501 4.12E-9 5.142E-5 -3.1931073,4.0155466,-0.8224393,-3.244385,1.3959266,-1.7235549 C01 [X(C9H13N1)] 1.2706525 0.4513941 -0.1918434 @ -0.000071124 0.000100904 -0.000032367 0.000012110 -0.000033006 -0.000022980 0.000053936 -0.000072422 0.000043449 -0.000049267 0.000007108 0.000120645 -0.000092268 0.000066135 -0.000184559 0.000082800 0.000106365 -0.000025978 0.000085453 -0.000056526 -0.000005520 -0.000026131 -0.000057205 -0.000089711 -0.000003234 0.000065951 0.000098662 -0.000058274 -0.000085643 0.000064056 0.000028834 -0.000009959 -0.000005886 0.000017852 0.000013516 -0.000052516 0.000018070 0.000015138 0.000063261 -0.000008860 -0.000050747 0.000029580 0.000011010 0.000002898 -0.000006404 -0.000034938 0.000014429 -0.000000056 -0.000002460 0.000029512 0.000012328 0.000030114 0.000007049 0.000008067 0.000003492 -0.000001441 0.000026306 -0.000012981 -0.000031643 -0.000008023 0.000017532 -0.000018218 0.000008178 0.000008305 -0.000020185 -0.000019151 -0.000009973 0.000007989 -0.000021382 122.10300000000001 AuxInfo=1/0/N:8,9,4,5,6,10,7,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s4;s5;s1s6;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000069151 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:8,9,4,5,6,10,7,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s4;s5;s1s6;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7724.inp" -scrdir="/scratch/" chk=000069151-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 000069151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000148 0.000055 0.036036 0.012796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.363060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 507.8806207708 126 292 126 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 23 23 23 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 0 122.10300000000001 AuxInfo=1/0/N:8,9,4,5,6,10,7,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s4;s5;s1s6;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871334 0.000000 2.471223 1.427619 0.000000 4.392109 1.522281 2.587926 0.000000 3.828965 2.594237 1.522291 3.081942 0.000000 2.440656 1.418481 2.433421 2.545016 3.861076 0.000000 1.364636 2.436685 1.420055 3.859983 2.537994 2.742453 0.000000 5.142668 2.549034 3.412519 1.554171 3.732922 3.380692 4.615588 0.000000 4.614397 3.401873 2.554708 3.691738 1.553852 4.612298 3.407580 4.692122 0.000000 1.366372 2.453827 2.790078 3.844258 4.308319 1.410861 2.321553 4.604955 5.075279 0.000000 4.925294 2.174865 2.766310 1.104988 2.730413 3.408309 4.152897 2.182031 2.997313 4.593655 0.000000 4.866418 2.158455 3.436182 1.106363 4.070301 2.672873 4.570830 2.179306 4.450114 4.064317 1.774402 0.000000 4.592266 2.790881 2.175488 2.763924 1.105793 4.168196 3.391690 3.062052 2.184919 4.865164 2.323162 3.826726 0.000000 3.997868 3.445854 2.155326 4.084844 1.106718 4.568396 2.643428 4.523033 2.178004 4.753169 3.800911 5.106858 1.772234 0.000000 3.417861 2.184311 3.436301 2.750085 4.768537 1.096415 3.838116 3.460325 5.443592 2.173549 3.727969 2.467566 4.923804 5.553838 0.000000 2.086565 3.437057 2.181440 4.760784 2.729217 3.840196 1.098158 5.446705 3.491484 3.298729 4.894701 5.548296 3.687904 2.410213 4.935409 0.000000 5.057902 2.810804 3.822978 2.203308 4.458440 3.185073 4.798047 1.104632 5.530330 4.345093 3.104619 2.537072 3.925254 5.164516 3.068191 5.703025 0.000000 6.212101 3.507329 4.378072 2.203459 4.483370 4.333044 5.652432 1.105154 5.254337 5.627551 2.514865 2.518417 3.667198 5.304611 4.253338 6.457472 1.790380 0.000000 5.106746 2.821685 3.226415 2.208547 3.272293 3.822497 4.392190 1.105111 4.444788 4.839654 2.555281 3.107165 2.471043 3.864640 4.153057 5.057967 1.782964 1.789902 0.000000 4.341481 3.801904 2.815427 4.405990 2.201158 4.784631 3.224026 5.523819 1.104548 4.975176 3.854558 5.073533 3.105502 2.532641 5.684411 3.128840 6.253223 6.179583 5.311074 0.000000 5.621935 4.373770 3.512204 4.453694 2.204430 5.652239 4.350600 5.270718 1.105284 6.140810 3.611312 5.241623 2.517264 2.518780 6.460418 4.269394 6.203198 5.692554 4.902194 1.790611 0.000000 4.891099 3.211428 2.830351 3.209092 2.209769 4.393198 3.862230 4.409279 1.105269 5.074135 2.395477 3.764274 2.562991 3.107420 5.057034 4.198662 5.277358 4.847439 4.411032 1.782522 1.789735 0.000000 2.092880 3.453454 3.885770 4.730888 5.402702 2.187792 3.300621 5.425522 6.127375 1.096062 5.549987 4.779534 5.951027 5.816440 2.518811 4.171452 5.004479 6.412452 5.741581 5.960901 7.204220 6.082979 0.000000 C9H13N 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 0 122.10300000000001 AuxInfo=1/0/N:8,9,4,5,6,10,7,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.2/rA:23N2C3C3CCC3C3CCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s4;s5;s1s6;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5135038 1.2560666 0.7810844 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= 3741 NPrTT= 18777 LenC2= 3638 LenP2D= 13019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 9.38D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.754073740796 -404.818970407198 -0.064896666402 -404.938205990246 -0.119235583047 -404.938041194003 0.000164796243 -404.944158331197 -0.006117137194 -404.944551172200 -0.000392841003 -404.944580765825 -0.000029593625 -404.944582759307 -0.000001993481 -404.944733306795 -0.000150547489 -404.944733320232 -0.000000013437 -404.944733456372 -0.000000136140 -404.944733522122 -0.000000065750 -404.944733523990 -0.000000001868 -404.944733524084 -0.000000000094 -404.944733524106 -0.000000000022 -404.944733524109 -0.000000000002 -404.944733524 16 4.027867920663e+02 -1.955180774976e+03 6.395686286146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33092866. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.57D-15 1.39D-09 XBig12= 1.96D+02 8.32D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.57D-15 1.39D-09 XBig12= 6.64D+01 1.69D+00. 69 vectors produced by pass 2 Test12= 4.57D-15 1.39D-09 XBig12= 4.08D-01 8.36D-02. 69 vectors produced by pass 3 Test12= 4.57D-15 1.39D-09 XBig12= 1.11D-04 1.45D-03. 34 vectors produced by pass 4 Test12= 4.57D-15 1.39D-09 XBig12= 1.39D-08 1.81D-05. 3 vectors produced by pass 5 Test12= 4.57D-15 1.39D-09 XBig12= 6.81D-13 8.06D-08. 1 vectors produced by pass 6 Test12= 4.57D-15 1.39D-09 XBig12= 2.90D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 314 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.999 2.096 109.659 1.062 10.697 69.223 217.448 0.568 196.312 0.936 36.479 114.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.300S Sat Jun 3 14:22:50 2017 -13.99050 -9.92812 -9.92662 -9.92614 -9.91841 -9.90901 -9.90880 -9.90689 -9.89453 -9.89196 -0.85624 -0.75636 -0.71512 -0.67995 -0.66186 -0.58922 -0.57757 -0.54447 -0.52082 -0.45058 -0.44486 -0.41415 -0.38816 -0.38673 -0.38607 -0.37673 -0.35773 -0.34331 -0.33433 -0.32639 -0.31462 -0.31245 -0.30419 -0.29272 -0.24032 -0.22604 -0.19424 -0.05358 -0.04274 0.07090 0.08205 0.08543 0.10959 0.11441 0.11759 0.13331 0.13706 0.14606 0.14679 0.15321 0.15957 0.16691 0.17038 0.18155 0.18930 0.19590 0.20697 0.21676 0.23180 0.24232 0.25321 0.25758 0.26942 0.27656 0.28631 0.30582 0.32159 0.32640 0.33437 0.34459 0.36102 0.37013 0.38342 0.38791 0.40234 0.41804 0.42219 0.43043 0.44995 0.46623 0.47103 0.48707 0.49594 0.54043 0.55468 0.58169 0.59880 0.63560 0.65634 0.66575 0.69381 0.73941 0.77321 0.86156 0.88198 0.91165 0.93161 0.97751 0.98217 0.99352 1.00980 1.04864 1.05806 1.08902 1.09370 1.09767 1.12158 1.12699 1.16377 1.20309 1.21855 1.23112 1.27780 1.35962 1.40816 1.48924 22.33507 22.52229 22.57826 22.57998 22.61963 22.64690 22.65508 22.67870 22.74836 31.52533 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 N C C C C C C C C C H H H H H H H H H H H H H -0.000684 0.381264 0.335766 -0.546254 -0.551372 -0.336402 -0.493700 -0.676521 -0.678950 -0.345574 0.218363 0.216640 0.214276 0.215429 0.231264 0.245055 0.226954 0.221402 0.220186 0.228920 0.220769 0.216386 0.236782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.000684 0.381264 0.335766 -0.111250 -0.121668 -0.105138 -0.248644 -0.007980 -0.012875 -0.108792 0.00000 -1.25220607e+00 4.98917763e-01 1.95524206e-01 1.18999005e+02 2.09634774e+00 1.09658800e+02 1.06164155e+00 1.06966468e+01 6.92226257e+01 -17.6546 -15.0753 -12.1474 0.0005 0.0007 0.0010 59.2500 77.6865 111.0569 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 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 58.7194 77.2790 111.0480 142.7027 197.2485 213.4727 267.7674 321.9729 326.9517 388.3115 463.1322 538.9591 564.1515 609.8064 720.5708 775.3642 779.1211 785.1293 812.6848 844.2793 926.2076 962.2635 965.8538 971.2318 1020.8634 1041.4305 1054.5882 1062.1342 1074.3421 1169.0593 1193.5773 1229.9532 1243.5533 1252.4854 1305.9581 1311.0606 1315.1608 1324.5147 1388.0227 1388.9368 1403.3747 1464.8697 1466.7655 1471.7264 1472.9591 1483.4036 1487.9250 1493.8132 1556.0365 1579.2723 2981.4299 2982.1250 2992.7651 2998.1713 3040.7018 3049.2389 3078.9641 3081.0548 3085.2349 3087.0571 3105.7410 3120.1213 3145.4024 2.1714 2.7436 3.4168 3.4175 1.1196 1.0849 2.7396 2.1492 3.0991 2.3674 3.3669 3.9636 4.0808 4.1755 3.6228 1.4605 2.5229 1.3475 2.6481 1.3070 1.4164 2.4579 1.4795 2.3647 1.9378 1.5825 1.9920 2.0399 1.5922 2.7937 1.6942 1.6581 1.2898 1.5686 1.5260 1.6124 2.0083 1.9128 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