Gaussian 09 GINC-KIMIK2065 CBGUSER 000287229 EM64L-G09RevD.01 15-Apr-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 206.1398999999999 0 1 AuxInfo=1/0/N:12,13,16,11,7,8,15,9,10,14,5,2,3,6,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.2,16.1/rA:27O1N2N2N2N2NC3C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s4s9;s5s9;s7;s8;s4s5s6;s1s6;s15;s11;s12;s12;s12;s13;s13;s13;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18596.inp" -scrdir="/scratch/" chk=000287229.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 000287229 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 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 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 3 3 4 4 5 5 6 6 6 7 7 8 9 9 11 12 12 12 13 13 13 15 16 16 16 15 7 9 8 10 10 14 11 14 14 15 24 8 12 13 10 11 17 18 19 20 21 22 23 16 25 26 27 1.2 1.3266 1.386 1.3286 1.3988 1.3831 1.3525 1.3261 1.4213 1.4061 1.4408 1.0305 1.4738 1.4911 1.4897 1.4341 1.4387 1.1011 1.104 1.0996 1.0996 1.0999 1.1063 1.0999 1.504 1.0985 1.104 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 11 14 14 15 2 2 8 3 3 7 2 2 10 3 3 4 5 5 9 7 7 7 18 18 19 8 8 8 21 21 22 4 4 5 1 1 6 15 15 15 25 25 26 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 10 14 14 15 24 24 8 12 12 7 13 13 10 11 11 4 9 9 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 6 6 6 16 16 25 26 27 26 27 27 117.5211 117.821 116.393 117.6936 126.9202 114.3403 118.7395 121.1478 118.4231 120.4292 121.8499 117.6662 120.4839 121.9992 120.4924 117.5083 118.7786 119.6611 121.5604 121.3323 118.6669 120.0008 111.728 111.4163 111.4165 107.0012 107.0015 108.0377 111.4907 111.6717 111.4913 106.9547 108.0291 106.9555 125.5124 121.9591 112.5285 123.408 125.2909 111.301 112.719 109.5557 112.7192 106.7233 108.0573 106.7236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 8 8 14 14 10 10 14 14 11 11 15 15 24 24 14 14 24 24 2 2 12 12 2 2 2 8 8 8 3 3 3 7 7 7 2 2 11 11 2 2 10 10 1 1 1 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 15 15 15 15 15 15 7 7 9 9 8 8 10 10 10 10 14 14 11 11 14 14 14 14 14 14 15 15 15 15 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 16 16 16 16 16 16 8 12 10 11 7 13 4 9 3 9 5 6 9 17 4 6 4 5 4 5 1 16 1 16 3 13 3 13 18 19 20 18 19 20 21 22 23 21 22 23 3 4 3 4 5 17 5 17 25 26 27 25 26 27 0.0024 -179.9982 0.0019 -179.9956 -0.0019 179.9981 -179.9987 0.0061 179.9987 -0.0062 0.0166 179.9928 0.0044 179.9989 -0.0161 -179.9942 0.1607 -179.8603 -179.8809 0.0981 0.1079 -179.9068 -179.8489 0.1363 -0.0025 179.9975 179.9981 -0.002 0.0013 119.6318 -119.6298 -179.9993 -60.3687 60.3697 -119.5829 0.0011 119.5864 60.4171 -179.9989 -60.4135 -0.0063 179.9986 179.9912 -0.0039 -179.9978 0.0078 0.0046 -179.9898 118.6196 -0.0513 -118.7227 -61.3653 179.9638 61.2924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6201 LenP2D= 20680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.31D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00712 0.00883 0.00891 0.00902 0.01152 0.01253 0.01308 0.01372 0.01508 0.01611 0.01637 0.01707 0.01764 0.01843 0.01862 0.02033 0.02105 0.02280 0.07216 0.07289 0.07342 0.07426 0.07457 0.07472 0.14429 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16048 0.16480 0.19327 0.22283 0.23478 0.24992 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25539 0.28024 0.31094 0.32497 0.33008 0.33246 0.33295 0.33419 0.33561 0.33662 0.33698 0.33713 0.33727 0.33833 0.33844 0.33936 0.36814 0.37461 0.39114 0.42402 0.42862 0.44278 0.45015 0.46864 0.47444 0.53800 0.57829 0.58172 0.59521 0.94723 RFO step: Lambda=-5.07482330D-06. 1 2 3 0.00212502 0.00000396 0.00000000 0.00000316 0.00000044 0.00000044 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 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 2.36601 2.55131 2.61416 2.55325 2.62193 2.60732 2.54331 2.53455 2.65858 2.64448 2.68401 1.93654 2.76679 2.85206 2.85291 2.72461 2.70823 2.07028 2.07950 2.09105 2.09106 2.09142 2.07828 2.09142 2.89436 2.09011 2.07666 2.09008 2.03782 2.04296 2.02037 2.02634 2.28438 1.95198 2.04682 2.11234 2.05595 2.11490 2.13644 2.04266 2.10408 2.13882 2.10538 2.03898 2.05988 2.09798 2.12532 2.13237 2.06339 2.08742 1.90756 1.94543 1.94545 1.90058 1.90054 1.86304 1.94313 1.90499 1.94317 1.90452 1.86260 1.90454 2.22299 2.12625 1.93395 2.17358 2.15940 1.95020 1.93842 1.89645 1.93843 1.90143 1.88699 1.90152 0.00007 -3.14155 0.00007 -3.14145 -0.00002 3.14155 -3.14151 0.00015 3.14154 -0.00011 0.00040 -3.14145 -0.00002 3.14155 -0.00034 3.14149 0.00219 -3.13962 -3.14043 0.00094 0.00033 3.14154 -3.14019 0.00102 -0.00010 3.14152 3.14152 -0.00005 0.00034 2.10208 -2.10135 -3.14127 -1.03954 1.04021 -2.10332 0.00018 2.10373 1.03825 -3.14144 -1.03789 -0.00018 3.14147 3.14134 -0.00019 -3.14141 0.00021 0.00026 -3.14131 2.09054 -0.00067 -2.09199 -1.05067 3.14131 1.04998 -0.00046 0.00003 -0.00027 0.00008 -0.00041 0.00002 -0.00043 -0.00043 0.00022 0.00038 -0.00049 -0.00001 -0.00032 -0.00015 -0.00019 0.00018 -0.00001 0.00005 0.00004 -0.00007 -0.00007 -0.00007 0.00006 -0.00007 -0.00010 -0.00008 0.00010 -0.00007 -0.00009 -0.00005 -0.00014 0.00026 -0.00025 -0.00010 0.00035 0.00007 -0.00019 0.00012 0.00003 -0.00017 0.00014 0.00001 -0.00006 0.00004 -0.00008 0.00004 0.00005 -0.00024 0.00012 0.00012 0.00014 0.00001 0.00001 -0.00011 -0.00011 0.00006 0.00001 0.00017 0.00001 -0.00013 0.00006 -0.00013 0.00003 -0.00012 0.00010 -0.00001 -0.00041 0.00042 0.00024 -0.00009 0.00025 -0.00013 -0.00015 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00008 -0.00008 -0.00001 0.00007 0.00051 0.00038 -0.00005 0.00036 -0.00005 0.00014 0.00013 0.00004 -0.00019 0.00038 -0.00120 0.00016 -0.00084 0.00009 0.00008 0.00019 -0.00001 0.00004 -0.00012 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00005 -0.00009 -0.00015 -0.00009 0.00006 0.00003 0.00012 -0.00010 0.00016 -0.00015 0.00000 0.00003 -0.00031 0.00029 0.00006 -0.00028 0.00022 -0.00011 0.00001 0.00010 0.00036 -0.00007 -0.00029 0.00009 -0.00026 0.00017 -0.00009 -0.00005 -0.00005 0.00012 0.00012 -0.00003 -0.00011 -0.00005 -0.00011 0.00015 -0.00002 0.00015 0.00007 0.00016 -0.00023 0.00032 -0.00089 0.00056 0.00000 -0.00049 0.00000 0.00019 0.00013 0.00019 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00006 -0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00004 0.00002 0.00007 -0.00004 -0.00008 0.00001 0.00009 -0.00008 0.00001 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00009 -0.00001 0.00007 -0.00005 0.00002 0.00011 -0.00041 0.00002 -0.00059 0.00013 -0.00101 -0.00003 -0.00098 -0.00071 0.00051 0.00072 -0.00093 -0.00013 -0.00069 -0.00042 -0.00052 0.00049 -0.00003 0.00011 0.00016 -0.00014 -0.00014 -0.00014 0.00019 -0.00014 -0.00016 -0.00016 0.00037 -0.00015 -0.00041 -0.00027 -0.00069 0.00099 -0.00105 -0.00102 0.00207 0.00028 -0.00071 0.00043 0.00013 -0.00064 0.00052 0.00009 -0.00034 0.00024 -0.00062 0.00018 0.00045 -0.00111 0.00064 0.00047 0.00063 0.00019 0.00018 -0.00087 -0.00088 0.00069 0.00026 0.00077 0.00026 -0.00104 0.00073 -0.00104 0.00012 -0.00055 0.00043 -0.00009 -0.00149 0.00158 0.00174 -0.00085 0.00180 -0.00119 -0.00038 -0.00122 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00007 0.00007 -0.00003 0.00001 0.00008 -0.00006 -0.00040 -0.00027 -0.00018 -0.00005 -0.00066 0.00065 -0.00089 0.00042 0.00000 0.00002 0.00000 0.00002 0.00010 -0.00045 0.00066 0.00010 -0.00045 0.00067 0.00070 0.00006 -0.00056 0.00067 0.00004 -0.00059 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00006 -0.00001 -0.00006 -0.00031 0.00064 0.00159 -0.00161 -0.00065 0.00029 0.00010 0.00041 -0.00064 0.00049 -0.00106 0.00011 -0.00085 -0.00067 0.00031 0.00110 -0.00213 0.00003 -0.00153 -0.00033 -0.00044 0.00069 -0.00004 0.00015 0.00004 -0.00022 -0.00022 -0.00022 0.00011 -0.00022 -0.00020 -0.00026 0.00022 -0.00024 -0.00035 -0.00024 -0.00056 0.00089 -0.00089 -0.00118 0.00207 0.00030 -0.00102 0.00072 0.00019 -0.00092 0.00073 -0.00001 -0.00032 0.00034 -0.00027 0.00011 0.00016 -0.00102 0.00038 0.00065 0.00054 0.00014 0.00013 -0.00075 -0.00076 0.00066 0.00014 0.00072 0.00014 -0.00089 0.00071 -0.00088 0.00019 -0.00039 0.00020 0.00023 -0.00237 0.00214 0.00174 -0.00133 0.00180 -0.00101 -0.00026 -0.00104 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00008 0.00007 -0.00002 0.00002 0.00008 -0.00006 -0.00044 -0.00032 -0.00020 -0.00008 -0.00069 0.00059 -0.00093 0.00034 0.00000 0.00002 0.00000 0.00002 0.00011 -0.00038 0.00063 0.00012 -0.00038 0.00063 0.00061 0.00007 -0.00047 0.00059 0.00005 -0.00049 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00006 -0.00040 0.00063 0.00166 -0.00166 -0.00063 0.00040 2.36612 2.55172 2.61352 2.55373 2.62087 2.60743 2.54247 2.53388 2.65890 2.64558 2.68189 1.93657 2.76526 2.85173 2.85247 2.72530 2.70819 2.07043 2.07954 2.09083 2.09084 2.09120 2.07839 2.09120 2.89416 2.08985 2.07688 2.08984 2.03747 2.04273 2.01980 2.02723 2.28349 1.95080 2.04889 2.11264 2.05493 2.11562 2.13663 2.04174 2.10481 2.13881 2.10505 2.03932 2.05961 2.09809 2.12548 2.13135 2.06377 2.08807 1.90810 1.94557 1.94557 1.89983 1.89978 1.86370 1.94328 1.90571 1.94331 1.90363 1.86331 1.90366 2.22318 2.12586 1.93415 2.17381 2.15703 1.95235 1.94016 1.89512 1.94024 1.90043 1.88674 1.90048 0.00006 -3.14155 0.00006 -3.14146 0.00000 3.14154 -3.14152 0.00013 3.14156 -0.00008 0.00032 -3.14138 -0.00004 3.14157 -0.00027 3.14143 0.00175 -3.13994 -3.14064 0.00086 -0.00036 -3.14106 -3.14112 0.00136 -0.00010 3.14154 3.14152 -0.00003 0.00046 2.10170 -2.10073 -3.14116 -1.03991 1.04084 -2.10270 0.00025 2.10326 1.03885 -3.14139 -1.03838 -0.00016 3.14149 3.14136 -0.00018 -3.14142 0.00016 0.00024 -3.14137 2.09014 -0.00003 -2.09033 -1.05233 3.14068 1.05039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000485 0.000145 0.008245 0.002125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.263790e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 11 12 12 12 13 13 13 15 16 16 16 15 7 9 8 10 10 14 11 14 14 15 24 8 12 13 10 11 17 18 19 20 21 22 23 16 25 26 27 1.252 1.3501 1.3834 1.3511 1.3875 1.3797 1.3459 1.3412 1.4069 1.3994 1.4203 1.0248 1.4641 1.5092 1.5097 1.4418 1.4331 1.0955 1.1004 1.1065 1.1065 1.1067 1.0998 1.1067 1.5316 1.106 1.0989 1.106 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 10 11 14 14 15 2 2 8 3 3 7 2 2 10 3 3 4 5 5 9 7 7 7 18 18 19 8 8 8 21 21 22 4 4 5 1 1 6 15 15 15 25 25 26 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 10 14 14 15 24 24 8 12 12 7 13 13 10 11 11 4 9 9 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 6 6 6 16 16 25 26 27 26 27 27 116.7586 117.0531 115.7584 116.1007 130.8855 111.8404 117.2741 121.0279 117.7972 121.1749 122.4092 117.0358 120.555 122.5456 120.6293 116.8252 118.0225 120.2056 121.7719 122.1759 118.2236 119.6005 109.2949 111.4649 111.4659 108.8955 108.8932 106.7444 111.3332 109.1481 111.3352 109.1207 106.7191 109.1223 127.3679 121.825 110.807 124.5369 123.7247 111.7384 111.063 108.6585 111.0641 108.944 108.1168 108.9491 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 9 9 7 7 10 10 8 8 14 14 10 10 14 14 11 11 15 15 24 24 14 14 24 24 2 2 12 12 2 2 2 8 8 8 3 3 3 7 7 7 2 2 11 11 2 2 10 10 1 1 1 6 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 15 15 15 15 15 7 7 9 9 8 8 10 10 10 10 14 14 11 11 14 14 14 14 14 14 15 15 15 15 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 16 16 16 16 16 8 12 10 11 7 13 4 9 3 9 5 6 9 17 4 6 4 5 4 5 1 16 1 16 3 13 3 13 18 19 20 18 19 20 21 22 23 21 22 23 3 4 3 4 5 17 5 17 25 26 27 25 26 0.0039 -179.9976 0.0038 -179.9917 -0.001 179.9978 -179.995 0.0084 179.9972 -0.0062 0.023 -179.9919 -0.0009 179.9976 -0.0197 179.9938 0.1256 -179.8871 -179.9334 0.0539 0.0188 -180.0033 -179.9195 0.0584 -0.0055 179.9958 179.996 -0.0027 0.0197 120.4404 -120.3987 -179.9818 -59.5611 59.5998 -120.5111 0.0101 120.5346 59.4876 -179.9911 -59.4667 -0.0103 179.9932 179.9853 -0.0111 -179.9895 0.012 0.0148 -179.9837 119.7791 -0.0381 -119.8623 -60.199 179.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 0 206.1398999999999 AuxInfo=1/0/N:12,13,16,11,7,8,15,9,10,14,5,2,3,6,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.2,16.1/rA:27O1N2N2N2N2NC3C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s4s9;s5s9;s7;s8;s4s5s6;s1s6;s15;s11;s12;s12;s12;s13;s13;s13;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.550563 0.000000 4.750690 2.861068 0.000000 2.821590 3.729309 2.394293 0.000000 4.328997 3.665126 4.192868 2.466279 0.000000 2.327991 5.521630 4.804840 2.412381 2.351338 0.000000 6.887412 1.326554 2.450284 4.142133 4.730249 6.275770 0.000000 6.075108 2.440151 1.328620 3.592694 4.946155 5.959617 1.473798 0.000000 5.253271 1.386024 2.449233 2.458877 2.410951 4.136359 2.319480 2.729509 0.000000 4.158353 2.466632 1.398813 1.383141 2.794125 3.642413 2.759216 2.335950 1.434094 0.000000 5.265844 2.452454 3.741191 2.824204 1.326143 3.571234 3.644901 4.166284 1.438683 2.456081 0.000000 8.365673 2.422019 3.796630 5.632963 6.066671 7.743199 1.491114 2.573238 3.690440 4.249891 4.874391 0.000000 6.973968 3.788590 2.413005 4.806945 6.404229 7.217834 2.572742 1.489735 4.218981 3.698882 5.656018 2.984745 0.000000 2.948673 4.120985 3.606289 1.352465 1.421317 1.406125 4.880465 4.660865 2.734967 2.324941 2.351756 6.341452 5.995791 0.000000 1.199957 6.562263 5.252547 2.987485 3.742406 1.440772 7.119047 6.530883 5.192721 4.366299 4.877676 8.609822 7.605443 2.546948 0.000000 2.405702 7.906250 6.753042 4.454030 4.736037 2.431536 8.552457 8.023005 6.521810 5.818703 5.995475 10.039320 9.109453 3.794343 1.504044 0.000000 6.302417 2.703296 4.646262 3.925283 2.090956 4.442028 4.021005 4.846141 2.206001 3.461816 1.101111 5.007066 6.314362 3.357648 5.818582 6.816463 0.000000 8.946070 2.535145 4.606708 6.143790 6.141941 8.055176 2.158928 3.503670 3.918883 4.787903 4.857132 1.103968 4.079349 6.652405 9.057671 10.428740 4.742263 0.000000 8.765994 3.156052 4.143323 6.112797 6.700606 8.279876 2.151727 2.888099 4.336421 4.753774 5.548873 1.099597 2.954488 6.896508 9.078212 10.523654 5.714600 1.771367 0.000000 8.767661 3.156040 4.143346 6.112853 6.700602 8.279923 2.151727 2.888107 4.336429 4.753820 5.548842 1.099595 2.954476 6.896583 9.078853 10.523625 5.714492 1.771368 1.779609 0.000000 7.669905 4.139597 3.149437 5.485872 6.961782 7.869765 2.889350 2.151629 4.727014 4.348457 6.144317 2.955863 1.099853 6.631239 8.287037 9.784028 6.720683 4.020815 2.520706 3.085685 0.000000 6.561754 4.597033 2.519582 4.776248 6.709179 7.160269 3.504685 2.158838 4.754146 3.916970 6.152085 4.081624 1.106339 6.071891 7.336953 8.826845 6.937097 5.169288 4.021771 4.021760 1.772949 0.000000 7.671806 4.139568 3.149462 5.485924 6.961759 7.869800 2.889334 2.151635 4.727003 4.348496 6.144269 2.955848 1.099851 6.631302 8.287729 9.783986 6.720568 4.020799 3.085691 2.520682 1.779926 1.772956 0.000000 3.220909 5.952911 5.644678 3.292244 2.404679 1.030517 6.858064 6.717946 4.599954 4.382228 3.728961 8.283566 8.045870 2.057574 2.136726 2.532046 4.399985 8.475146 8.858754 8.858422 8.672689 8.068486 8.672334 0.000000 3.132001 8.167807 7.222044 4.897865 4.858619 2.745144 8.891112 8.454767 6.792538 6.214454 6.141614 10.361902 9.591978 4.099408 2.178340 1.098536 6.877619 10.690088 10.795675 10.940863 10.177918 9.362811 10.331806 2.588851 0.000000 2.567565 8.705270 7.256356 5.096762 5.726371 3.379760 9.238695 8.565703 7.334293 6.479902 6.942802 10.729656 9.530243 4.657904 2.143057 1.104043 7.816777 11.198535 11.171492 11.171750 10.212635 9.127656 10.212909 3.616081 1.767392 0.000000 3.132508 8.166029 7.218561 4.895107 4.858607 2.744596 8.888585 8.451458 6.790844 6.211779 6.141104 10.359415 9.588122 4.098145 2.178346 1.098541 6.877723 10.688136 10.938552 10.792550 10.328453 9.358509 10.173659 2.589400 1.778118 1.767400 0.000000 1.3705308 0.2683572 0.2253735 -14.01087 -10.02348 -10.01768 -9.99006 -9.97161 -9.96804 -9.96720 -9.96199 -9.90748 -9.90554 -9.90350 -0.99352 -0.94156 -0.91240 -0.86102 -0.85302 -0.82465 -0.74895 -0.70122 -0.68272 -0.66852 -0.61397 -0.60728 -0.57862 -0.54541 -0.52825 -0.50310 -0.47997 -0.46056 -0.43846 -0.43344 -0.42240 -0.40905 -0.40053 -0.39792 -0.38165 -0.37489 -0.36802 -0.36008 -0.35844 -0.35471 -0.34926 -0.33432 -0.32312 -0.28370 -0.27500 -0.26919 -0.25260 -0.22571 -0.22319 -0.21377 -0.18752 -0.11449 -0.08156 -0.05664 -0.02393 0.01613 0.05274 0.07336 0.09551 0.09870 0.10503 0.10818 0.11646 0.12404 0.12880 0.13951 0.14064 0.14689 0.15310 0.17217 0.17879 0.18020 0.19009 0.19241 0.20851 0.21646 0.22140 0.22686 0.23349 0.23851 0.23963 0.24956 0.25182 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0.000000 8.939421 3.194111 4.189434 6.141778 6.750786 8.290828 2.173602 2.909324 4.366560 4.786233 5.581493 1.106541 2.977820 6.913008 9.157793 10.606252 5.745886 1.795531 1.776056 0.000000 7.831755 4.171653 3.186515 5.502192 6.994860 7.872077 2.896583 2.172485 4.748408 4.369329 6.161065 2.971572 1.106731 6.636571 8.376464 9.898010 6.735165 4.034984 2.530047 3.091742 0.000000 6.657195 4.589096 2.490023 4.726794 6.676525 7.099528 3.482200 2.139602 4.723136 3.875557 6.110128 4.096238 1.099778 6.013730 7.372137 8.898552 6.896211 5.167799 4.040319 4.040743 1.797706 0.000000 7.833402 4.171551 3.186674 5.502427 6.994909 7.872388 2.896473 2.172511 4.748405 4.369477 6.160999 2.971350 1.106732 6.636798 8.377360 9.898672 6.734958 4.034904 3.090888 2.530316 1.776075 1.797725 0.000000 3.245136 5.881269 5.579169 3.254197 2.309238 1.024772 6.801542 6.661169 4.534527 4.326213 3.648624 8.239703 8.006359 2.018784 2.097956 2.509935 4.310852 8.375562 8.826097 8.825932 8.640812 7.980599 8.640872 0.000000 3.178697 8.124220 7.240741 4.923342 4.744627 2.735009 8.884159 8.478130 6.754792 6.218786 6.049661 10.365810 9.647254 4.082906 2.187891 1.106037 6.751136 10.619605 10.816858 10.963119 10.240499 9.389459 10.395080 2.544764 0.000000 2.578341 8.740496 7.343081 5.167793 5.664342 3.372881 9.310137 8.666840 7.365419 6.546245 6.912681 10.819189 9.663315 4.676699 2.151856 1.098922 7.756239 11.216036 11.278263 11.279009 10.356584 9.232597 10.357556 3.583248 1.794470 0.000000 3.179125 8.124356 7.239657 4.922374 4.745219 2.734723 8.883898 8.477310 6.754814 6.218124 6.050199 10.365688 9.646122 4.082678 2.187895 1.106024 6.752033 10.619886 10.962626 10.816802 10.393615 9.387929 10.239898 2.544921 1.790919 1.794517 0.000000 1.3765273 0.2641673 0.2225700 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6188 LenP2D= 20644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.67D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -735.396230712574 -734.899312829406 0.496917883168 -735.430137653964 -0.530824824558 -735.639988234461 -0.209850580497 -735.675445806817 -0.035457572356 -735.698546565568 -0.023100758751 -735.700912795243 -0.002366229675 -735.701334145919 -0.000421350676 -735.701397783779 -0.000063637859 -735.701409604587 -0.000011820808 -735.701554078234 -0.000144473647 -735.701552368242 0.000001709991 -735.701554594914 -0.000002226672 -735.701554583282 0.000000011632 -735.701554608932 -0.000000025650 -735.701554611500 -0.000000002568 -735.701554611762 -0.000000000262 -735.701554611758 0.000000000005 -735.701554611781 -0.000000000023 -735.701554612 19 7.326996987126e+02 -3.758397573583e+03 1.268292234788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.32980549e-01 -1.02498157e+00 2.66375210e-03 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.026444306 0.071751665 -0.000168346 -0.012107897 -0.016006718 -0.000031721 -0.025385140 0.000124889 -0.000002093 -0.001486889 -0.000619586 0.000005535 -0.023750857 0.005138337 0.000000378 0.006767939 0.000851567 0.000006364 0.003234075 0.015388807 0.000028559 0.007815045 -0.011968821 -0.000021278 0.003094466 -0.004738311 -0.000017705 -0.001180958 0.001846929 0.000000696 0.012228331 0.003651628 0.000019863 0.010174533 -0.007814756 -0.000017609 0.002168803 0.015174250 0.000027757 0.009678014 -0.007677046 0.000001830 -0.015169694 -0.070901110 0.000130345 -0.019575560 0.005945348 0.000042576 -0.000670138 0.003389855 0.000005744 -0.004657306 0.000603600 0.000001342 0.002680530 0.004066085 -0.002174320 0.002682740 0.004055234 0.002193499 0.004704852 -0.001447199 -0.002143252 -0.002407892 -0.005480015 -0.000010555 0.004707944 -0.001456648 0.002139510 0.004629821 0.004473591 -0.000000412 0.001150865 -0.004103320 -0.003589815 0.003063102 -0.000154007 -0.000011373 0.001166962 -0.004094249 0.003584480 0.071751665 0.013476501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.709448123101 -735.709493541839 -0.000045418738 -735.709470904210 0.000022637629 -735.709521268258 -0.000050364048 -735.709522432238 -0.000001163979 -735.709522571439 -0.000000139202 -735.709522601052 -0.000000029613 -735.709522603447 -0.000000002395 -735.709522603734 -0.000000000287 -735.709522603748 -0.000000000013 -735.709522603751 -0.000000000003 -735.709522604 11 7.324098370622e+02 -3.749098439879e+03 1.263731656062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.747582 -14.052136 -14.031543 -14.030399 -14.022070 -14.014545 -10.024866 -10.018472 -9.993150 -9.976643 -9.973594 -9.971044 -9.967004 -9.910727 -9.910187 -9.907609 -0.965815 -0.943891 -0.913504 -0.863577 -0.856759 -0.827523 -0.751155 -0.701271 -0.683335 -0.667682 -0.618094 -0.610034 -0.584411 -0.550904 -0.529533 -0.505157 -0.482087 -0.460538 -0.434688 -0.432221 -0.418443 -0.409131 -0.399787 -0.397859 -0.379380 -0.371647 -0.365999 -0.364311 -0.362280 -0.356336 -0.351314 -0.330903 -0.323239 -0.281288 -0.280394 -0.270747 -0.258326 -0.230292 -0.226105 -0.210711 -0.193222 -0.122539 -0.085318 -0.061605 -0.029915 0.012397 0.053098 0.070201 0.094037 0.094172 0.101712 0.106001 0.117562 0.120351 0.124008 0.133312 0.138524 0.146677 0.154001 0.171882 0.172708 0.175016 0.186759 0.195174 0.201957 0.212980 0.219080 0.225180 0.229814 0.234064 0.238633 0.248089 0.250805 0.261287 0.271886 0.278045 0.284116 0.286114 0.297691 0.305202 0.307939 0.312491 0.337091 0.349248 0.354315 0.360569 0.366205 0.375868 0.380601 0.392571 0.403000 0.403674 0.411257 0.427371 0.429975 0.442112 0.482755 0.486639 0.508628 0.518737 0.526257 0.535919 0.542271 0.564660 0.565438 0.574957 0.603078 0.611865 0.615675 0.631143 0.665165 0.690554 0.693981 0.695882 0.715157 0.724002 0.760426 0.777615 0.786744 0.816855 0.831026 0.840231 0.854595 0.872436 0.912874 0.942229 0.945606 0.970021 0.979769 0.985784 0.996225 1.021753 1.044237 1.044928 1.073512 1.083797 1.132301 1.133458 1.146503 1.177008 1.203012 1.216563 1.262931 1.326267 1.349305 1.380748 1.441398 1.470545 1.528726 1.650685 22.327486 22.386075 22.403431 22.440477 22.562406 22.593405 22.600704 22.601999 22.642140 22.651795 31.443158 31.495976 31.508219 31.535711 31.563838 41.530871 29.117020 22.044107 22.045508 22.045770 22.044930 22.044459 15.957125 15.959097 15.954173 15.955829 15.955487 15.953719 15.952850 15.955149 15.954844 15.954978 2.319473 2.004800 1.887874 2.065438 2.053259 2.119085 1.686057 1.573851 1.559161 1.609600 1.691933 1.749375 1.614408 1.682682 1.623141 1.539974 1.665514 1.746263 1.065166 1.535709 1.061006 1.436656 1.040932 1.387158 1.024938 1.463647 1.296236 1.173730 1.178969 1.266951 2.148460 1.391860 1.490947 1.640481 1.965461 1.515657 1.920911 1.980946 1.786989 2.242383 2.102795 1.812351 1.784874 1.882655 2.023535 2.124006 1.263450 1.120493 2.271707 1.431533 1.141767 1.099661 1.476587 1.504357 1.578209 1.060705 1.132732 1.488904 1.318602 1.833501 1.172098 1.867302 1.596427 1.905962 0.964211 1.503682 1.598108 1.186953 1.772075 1.951746 1.114613 1.398960 1.213465 1.869351 1.597391 1.893867 2.211226 1.254950 2.198238 1.321646 1.765771 1.830921 1.702890 2.791311 1.287002 1.493008 2.624562 2.307811 1.901077 1.937214 1.359442 2.425367 1.475284 2.471612 2.285587 2.982091 3.294189 1.518120 2.674077 2.947217 3.123167 2.066909 2.148578 2.426309 1.996468 3.528639 2.221191 2.180125 2.282234 2.039512 2.196527 2.149505 2.083457 1.941275 2.087355 2.332988 2.523942 2.594756 2.368759 2.503142 2.818727 3.108686 2.715521 2.587670 2.840852 2.697156 2.718593 2.748785 2.772433 2.517935 2.745653 2.921518 2.533406 2.717579 2.697030 2.659989 2.552494 2.661586 2.837766 2.769421 2.642750 2.715079 2.850365 2.968241 3.186536 3.889805 3.956627 4.092662 4.263106 5.068312 57.410343 57.421783 57.405917 57.400106 57.404385 57.409450 57.390422 57.387145 57.385937 57.378306 80.072433 80.069384 80.073194 80.067778 80.068071 105.846875 7.324098370622D+02 PT691.300S 2018-04-15T15:24:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.130355 0.027428 0.062238 0.054545 -0.047424 -0.392043 0.085850 0.115839 0.004997 -0.091087 -0.346487 -0.783142 -0.779658 -0.003038 0.225050 -0.819269 0.264793 0.259923 0.231468 0.231463 0.230995 0.270847 0.230986 0.339179 0.245475 0.265921 0.245505 0.00000 -14.01454 -10.02487 -10.01847 -9.99315 -9.97664 -9.97359 -9.97104 -9.96700 -9.91073 -9.91019 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0.50533 0.26514 0.50543 0.22431 0.50533 0.26516 0.48875 0.16864 0.50455 0.25617 0.50497 0.22597 0.50456 0.25617 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.178482 0.010777 0.052703 0.064619 -0.060932 -0.368061 0.097900 0.114552 0.012225 -0.087173 -0.344231 -0.771494 -0.767075 -0.000122 0.211660 -0.794865 0.267879 0.258691 0.230944 0.230966 0.229528 0.270259 0.229508 0.342614 0.239274 0.269062 0.239275 0.00000 7.93343261e-01 -1.23891982e+00 5.31243392e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0165 -3.1490 0.0001 3.7393 -60.7948 -103.5587 -92.1785 16.1967 0.0073 -0.0037 24.7158 -18.0480 -6.6679 16.1967 0.0073 -0.0037 -32.8753 -30.7130 0.2513 27.3810 -12.2441 0.1037 -0.8242 -3.6470 0.0946 -0.0191 -4263.6010 -1046.3368 -110.2557 143.6797 -0.3581 26.9128 -0.5150 -0.5297 -0.6340 -1085.4852 -855.0823 -196.1402 -0.1429 -0.2707 -1.0401 0 -735.7095226 6.112E-9 2.39E-4 18.3756275,-13.4182366,-4.9573909,12.0418512,0.0054422,-0.0027139 C01 [X(C10H11N5O1)] 0.7933433 -1.2389198 0.0000531 @ -0.000303872 -0.000381202 0.000015312 -0.000184232 -0.000115939 0.000001561 -0.000368088 -0.000166928 -0.000001713 -0.000347923 -0.000180914 -0.000006001 0.000643257 0.000000625 0.000000556 -0.000929644 0.000499197 -0.000001254 -0.000053227 0.000501596 0.000001554 0.000427267 -0.000343038 -0.000000507 0.000199814 -0.000057174 -0.000001060 0.000244377 0.000348774 0.000000724 -0.000336054 -0.000232469 0.000001087 -0.000239604 0.000159144 -0.000001948 -0.000094181 -0.000360970 -0.000000103 0.000536795 0.000404854 0.000010651 0.000584102 -0.000126257 -0.000031026 0.000488060 -0.000081438 0.000006752 0.000014347 -0.000046215 -0.000001287 0.000127815 -0.000021162 -0.000000437 -0.000031820 -0.000123142 0.000004893 -0.000032003 -0.000124972 -0.000003687 -0.000111986 0.000085695 -0.000000786 0.000090793 0.000130009 0.000000301 -0.000111591 0.000084587 0.000000032 0.000213918 -0.000093202 0.000001249 -0.000172131 0.000083749 0.000087058 -0.000075444 0.000074321 0.000002115 -0.000178743 0.000082469 -0.000084038 206.1398999999999 AuxInfo=1/0/N:12,13,16,11,7,8,15,9,10,14,5,2,3,6,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.2,16.1/rA:27O1N2N2N2N2NC3C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s4s9;s5s9;s7;s8;s4s5s6;s1s6;s15;s11;s12;s12;s12;s13;s13;s13;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000287229 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1398999999999 0 1 AuxInfo=1/0/N:12,13,16,11,7,8,15,9,10,14,5,2,3,6,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.2,16.1/rA:27O1N2N2N2N2NC3C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s4s9;s5s9;s7;s8;s4s5s6;s1s6;s15;s11;s12;s12;s12;s13;s13;s13;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18997.inp" -scrdir="/scratch/" chk=000287229-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 000287229 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 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 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| 0.000932 0.000239 0.007204 0.002497 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.272375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.2474327578 182 428 182 57 57 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 27 27 27 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 0 206.1398999999999 AuxInfo=1/0/N:12,13,16,11,7,8,15,9,10,14,5,2,3,6,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.2,16.1/rA:27O1N2N2N2N2NC3C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s4s9;s5s9;s7;s8;s4s5s6;s1s6;s15;s11;s12;s12;s12;s13;s13;s13;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.686939 0.000000 4.875286 2.884234 0.000000 2.953377 3.735504 2.372236 0.000000 4.391260 3.680104 4.189554 2.467587 0.000000 2.366700 5.499787 4.769244 2.399167 2.310038 0.000000 7.032478 1.350097 2.467725 4.146476 4.756662 6.261812 0.000000 6.221698 2.450353 1.351119 3.589720 4.955826 5.939878 1.464123 0.000000 5.383335 1.383355 2.452901 2.465229 2.428979 4.117533 2.327702 2.727688 0.000000 4.293354 2.477590 1.387465 1.379735 2.802101 3.621272 2.766875 2.335766 1.441802 0.000000 5.356047 2.446972 3.729001 2.817009 1.341225 3.540237 3.654191 4.158204 1.433136 2.448997 0.000000 8.530868 2.449703 3.838308 5.655579 6.107247 7.745153 1.509245 2.590214 3.710989 4.275890 4.896676 0.000000 7.123167 3.821922 2.441115 4.813006 6.429893 7.210327 2.582670 1.509693 4.237266 3.711956 5.667838 3.012874 0.000000 3.046238 4.107136 3.575552 1.345863 1.406862 1.399400 4.872391 4.644137 2.723815 2.308458 2.332049 6.349398 5.992287 0.000000 1.252039 6.592059 5.298222 3.039580 3.702571 1.420318 7.168821 6.592140 5.220538 4.411443 4.863633 8.676898 7.684397 2.564679 0.000000 2.458226 7.924783 6.819779 4.522015 4.673409 2.444300 8.604113 8.099919 6.541547 5.873178 5.960454 10.105401 9.214461 3.818961 1.531630 0.000000 6.378791 2.689604 4.633253 3.912509 2.094966 4.404354 4.028759 4.834621 2.192069 3.450259 1.095546 5.026487 6.325251 3.333001 5.786230 6.750848 0.000000 9.059789 2.507304 4.608383 6.119398 6.132375 8.005289 2.141567 3.488695 3.887788 4.767397 4.830564 1.100423 4.096477 6.610106 9.064283 10.423997 4.716354 0.000000 8.938055 3.194339 4.189198 6.141646 6.750966 8.290712 2.173587 2.909049 4.366696 4.786139 5.581793 1.106536 2.977324 6.912955 9.157113 10.605809 5.746404 1.795552 0.000000 8.939421 3.194111 4.189434 6.141779 6.750786 8.290828 2.173603 2.909324 4.366560 4.786233 5.581493 1.106541 2.977821 6.913009 9.157794 10.606253 5.745886 1.795531 1.776056 0.000000 7.831755 4.171653 3.186514 5.502192 6.994860 7.872077 2.896583 2.172485 4.748408 4.369329 6.161064 2.971572 1.106731 6.636571 8.376464 9.898010 6.735165 4.034984 2.530047 3.091742 0.000000 6.657195 4.589097 2.490023 4.726794 6.676524 7.099528 3.482200 2.139602 4.723136 3.875557 6.110127 4.096238 1.099778 6.013730 7.372137 8.898552 6.896210 5.167799 4.040319 4.040743 1.797706 0.000000 7.833402 4.171551 3.186674 5.502427 6.994909 7.872388 2.896473 2.172510 4.748405 4.369477 6.160998 2.971349 1.106732 6.636798 8.377360 9.898672 6.734958 4.034904 3.090888 2.530316 1.776075 1.797725 0.000000 3.245136 5.881269 5.579169 3.254197 2.309238 1.024772 6.801542 6.661169 4.534526 4.326213 3.648624 8.239703 8.006359 2.018783 2.097957 2.509935 4.310852 8.375563 8.826097 8.825932 8.640812 7.980598 8.640872 0.000000 3.178696 8.124220 7.240741 4.923341 4.744627 2.735009 8.884158 8.478130 6.754791 6.218786 6.049661 10.365809 9.647253 4.082905 2.187891 1.106037 6.751136 10.619605 10.816858 10.963119 10.240498 9.389458 10.395080 2.544763 0.000000 2.578341 8.740497 7.343081 5.167793 5.664342 3.372880 9.310137 8.666840 7.365418 6.546245 6.912681 10.819188 9.663314 4.676699 2.151856 1.098921 7.756238 11.216036 11.278263 11.279009 10.356583 9.232596 10.357555 3.583248 1.794470 0.000000 3.179125 8.124357 7.239657 4.922374 4.745219 2.734723 8.883898 8.477310 6.754813 6.218124 6.050199 10.365687 9.646121 4.082677 2.187895 1.106024 6.752033 10.619887 10.962627 10.816802 10.393615 9.387929 10.239899 2.544921 1.790918 1.794516 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:12,13,16,11,7,8,15,9,10,14,5,2,3,6,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.2,16.1/rA:27O1N2N2N2N2NC3C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s3s4s9;s5s9;s7;s8;s4s5s6;s1s6;s15;s11;s12;s12;s12;s13;s13;s13;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3765274 0.2641673 0.2225700 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= 7021 NPrTT= 36415 LenC2= 6188 LenP2D= 20644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.67D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -735.405099847581 -734.866656434944 0.538443412636 -735.385311540598 -0.518655105654 -735.691507584200 -0.306196043601 -735.700116042945 -0.008608458746 -735.708456787739 -0.008340744794 -735.709169306616 -0.000712518876 -735.709285586574 -0.000116279959 -735.709334927348 -0.000049340773 -735.709361444307 -0.000026516960 -735.709384830553 -0.000023386246 -735.709391331588 -0.000006501035 -735.709523597017 -0.000132265429 -735.709523384806 0.000000212211 -735.709523851951 -0.000000467145 -735.709523871405 -0.000000019453 -735.709523892764 -0.000000021359 -735.709523893813 -0.000000001049 -735.709523893969 -0.000000000157 -735.709523893984 -0.000000000015 -735.709523893989 -0.000000000005 -735.709523894 21 7.324098311919e+02 -3.749098451255e+03 1.263731663412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741836. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 6.79D+02 1.41D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 2.08D+02 2.89D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 8.47D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 5.39D-04 3.05D-03. 61 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 1.02D-07 3.43D-05. 13 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 9.74D-12 3.78D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 2.18D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.932 12.397 147.013 -0.014 -0.004 71.610 482.729 41.793 335.436 -0.040 -0.023 114.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.200S 2018-04-15T15:29:21.000+02:00 -18.74758 -14.05214 -14.03154 -14.03040 -14.02207 -14.01454 -10.02487 -10.01847 -9.99315 -9.97664 -9.97359 -9.97104 -9.96700 -9.91073 -9.91019 -9.90761 -0.96582 -0.94389 -0.91350 -0.86358 -0.85676 -0.82752 -0.75115 -0.70127 -0.68333 -0.66768 -0.61809 -0.61003 -0.58441 -0.55090 -0.52953 -0.50516 -0.48209 -0.46054 -0.43469 -0.43222 -0.41844 -0.40913 -0.39979 -0.39786 -0.37938 -0.37165 -0.36600 -0.36431 -0.36228 -0.35634 -0.35131 -0.33090 -0.32324 -0.28129 -0.28039 -0.27075 -0.25833 -0.23029 -0.22611 -0.21071 -0.19322 -0.12254 -0.08532 -0.06161 -0.02991 0.01240 0.05310 0.07020 0.09404 0.09417 0.10171 0.10600 0.11756 0.12035 0.12401 0.13331 0.13852 0.14668 0.15400 0.17188 0.17271 0.17502 0.18676 0.19517 0.20196 0.21298 0.21908 0.22517 0.22981 0.23406 0.23863 0.24808 0.25080 0.26129 0.27189 0.27804 0.28411 0.28611 0.29769 0.30520 0.30794 0.31249 0.33709 0.34925 0.35431 0.36057 0.36620 0.37587 0.38060 0.39257 0.40300 0.40367 0.41126 0.42737 0.42998 0.44211 0.48276 0.48664 0.50863 0.51874 0.52626 0.53592 0.54227 0.56466 0.56544 0.57496 0.60308 0.61187 0.61567 0.63114 0.66516 0.69055 0.69398 0.69588 0.71516 0.72400 0.76043 0.77761 0.78674 0.81685 0.83102 0.84023 0.85459 0.87244 0.91287 0.94222 0.94560 0.97002 0.97976 0.98578 0.99622 1.02175 1.04424 1.04492 1.07351 1.08380 1.13230 1.13346 1.14650 1.17701 1.20301 1.21656 1.26293 1.32627 1.34931 1.38075 1.44139 1.47054 1.52873 1.65069 22.32749 22.38607 22.40343 22.44048 22.56241 22.59340 22.60070 22.60200 22.64214 22.65180 31.44316 31.49598 31.50822 31.53571 31.56384 41.53087 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.178484 0.010779 0.052710 0.064640 -0.060924 -0.368073 0.097893 0.114557 0.012241 -0.087198 -0.344243 -0.771502 -0.767079 -0.000140 0.211672 -0.794864 0.267880 0.258693 0.230948 0.230970 0.229529 0.270260 0.229509 0.342616 0.239273 0.269062 0.239274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N N C C C C C C C C C C -0.178484 0.010779 0.052710 0.064640 -0.060924 -0.025457 0.097893 0.114557 0.012241 -0.087198 -0.076363 -0.050890 -0.037781 -0.000140 0.211672 -0.047255 0.00000 7.83081433e-01 -1.24543749e+00 1.47088756e-03 2.69931636e+02 1.23968781e+01 1.47012914e+02 -1.37701666e-02 -4.36150212e-03 7.16095199e+01 -12.3879 -8.0501 -0.0010 -0.0008 0.0008 9.4180 29.1019 35.0489 56.4097 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 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 28.2340 34.7733 56.3760 68.2615 94.0624 95.2633 120.3266 157.5572 206.5835 233.6751 278.4800 288.9552 295.6798 356.0796 371.5194 438.6066 451.4621 473.3083 490.1993 521.6827 569.1522 574.1654 622.0698 640.8885 664.0950 705.5829 712.8859 757.6380 794.4311 828.9282 831.1512 914.2662 925.2290 945.1897 984.8149 1004.1446 1018.7950 1022.8839 1033.5548 1054.0501 1145.9953 1177.8764 1200.2015 1212.6079 1228.6656 1323.9723 1328.0710 1372.6050 1374.7204 1383.4889 1392.1006 1397.4642 1428.7937 1442.5631 1450.1092 1454.5073 1461.9692 1467.5481 1467.6816 1476.5290 1491.2012 1537.2582 1567.6522 1665.4784 2980.1202 2980.6928 2987.6664 3054.2700 3055.1128 3073.3787 3119.1274 3126.8167 3140.4687 3144.9450 3516.1506 2.2280 2.2074 1.9476 1.1057 5.4133 3.9278 3.0387 1.1661 5.2683 5.1441 2.8067 5.0450 3.1002 5.5633 4.9528 4.2444 5.3116 5.0146 6.0305 4.2253 5.4796 2.9912 6.9036 3.4949 6.6329 7.2589 1.4604 3.2013 4.6012 7.3417 6.7433 2.7951 6.2256 1.5005 1.6908 1.9088 1.4218 2.3990 1.6910 1.7343 4.2258 4.2159 4.9395 3.5668 3.3373 2.5788 3.9420 2.6324 1.4687 2.0288 2.2797 1.3304 1.6386 1.4120 1.8171 1.0482 1.5386 1.0467 1.0461 2.4232 1.9783 5.6563 6.0653 7.0321 1.0391 1.0386 1.0381 1.0963 1.0964 1.0983 1.0982 1.0981 1.0982 1.0936 1.0760 0.0010 0.0016 0.0036 0.0030 0.0282 0.0210 0.0259 0.0171 0.1325 0.1655 0.1282 0.2482 0.1597 0.4156 0.4028 0.4811 0.6378 0.6619 0.8538 0.6775 1.0458 0.5810 1.5740 0.8458 1.7235 2.1292 0.4373 1.0827 1.7109 2.9722 2.7446 1.3765 3.1400 0.7898 0.9662 1.1340 0.8695 1.4789 1.0643 1.1353 3.2698 3.4462 4.1922 3.0901 2.9683 2.6633 4.0965 2.9221 1.6353 2.2879 2.6030 1.5308 1.9709 1.7313 2.2513 1.3065 1.9376 1.3282 1.3277 3.1127 2.5918 7.8755 8.7822 11.4924 5.4370 5.4365 5.4596 6.0257 6.0293 6.1123 6.2949 6.3254 6.3817 6.3729 7.8381 3.4907 1.2522 4.8611 0.0064 5.9573 1.5424 1.7257 0.2969 0.1554 0.8555 0.7466 0.5143 0.8892 1.8921 1.1035 7.0349 3.1014 1.2815 5.6969 4.1829 12.7467 1.4188 14.5942 2.0408 2.4367 0.0769 48.3082 37.1036 16.6144 13.0904 6.5928 15.3291 5.5479 16.9636 78.4666 5.1196 5.2815 0.4481 9.5604 0.0148 12.5460 17.8085 121.4506 175.4366 13.7923 75.0614 31.5755 11.7735 86.6893 88.2180 48.8016 67.5248 19.1725 226.1909 56.5665 0.2023 46.9124 13.2071 47.7123 743.5227 255.3576 47.3446 165.5830 124.4867 6.1455 22.6340 6.5061 29.0202 0.0005 14.0433 9.4961 5.3168 8.5703 8.2456 46.8758 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.01 -0.10 0.04 -0.01 0.10 0.04 0.05 -0.07 -0.04 0.00 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