Gaussian 09 GINC-KIMIK2111 CBGUSER 000121690 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1615999999999 0 1 AuxInfo=1/0/N:15,14,12,13,10,8,9,11,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;;;;s4s5;s1;s6;s8;s7s9s10;s8;s9s12;s1;s6;s10;s12;s13;s14;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7897.inp" -scrdir="/scratch/" chk=000121690.chk nprocshared=8 mem=21GB #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 000121690 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 5 6 6 6 7 8 8 9 9 10 10 12 12 13 14 14 14 15 15 15 2 3 8 14 7 7 9 15 22 11 10 12 11 13 11 16 13 17 18 19 20 21 23 24 25 1.456 1.4565 1.7462 1.7786 1.2526 1.2526 1.4133 1.4285 1.0117 1.4232 1.3948 1.3948 1.395 1.3947 1.3949 1.087 1.3949 1.0865 1.0861 1.0917 1.0921 1.0915 1.0951 1.095 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 9 9 15 4 4 5 1 1 10 6 6 11 8 8 11 7 7 9 8 8 13 9 9 12 1 1 1 19 19 20 6 6 6 23 23 24 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 8 14 8 14 14 15 22 22 5 11 11 10 12 12 11 13 13 11 16 16 9 10 10 13 17 17 12 18 18 19 20 21 20 21 21 23 24 25 24 25 25 119.758 107.9339 107.8968 108.9021 106.9343 104.3691 122.8005 118.4246 117.4042 122.799 118.6025 118.5985 120.027 119.9711 120.0019 121.099 118.8992 120.0018 120.0003 118.9254 121.0727 121.1404 118.8646 119.995 120.0017 121.2437 118.7522 119.9993 121.9546 118.0424 108.9806 108.069 109.0041 109.9183 110.8646 109.9458 111.5914 109.6345 111.6002 107.4363 109.3106 107.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 14 14 2 2 2 3 3 3 8 8 8 15 15 22 22 9 9 9 22 22 22 4 4 5 5 1 1 12 12 1 1 10 10 6 6 13 13 6 6 11 11 8 8 16 16 8 8 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 10 12 10 12 10 12 19 20 21 19 20 21 19 20 21 11 13 11 13 23 24 25 23 24 25 9 10 9 10 11 16 11 16 13 17 13 17 7 10 7 10 12 18 12 18 7 9 7 9 9 18 9 18 -155.4007 24.6076 -23.9295 156.0788 89.9955 -89.9962 -54.2917 65.1258 -175.4102 175.6519 -64.9306 54.5334 60.3382 179.7557 -60.7803 149.9227 -30.0778 -16.3536 163.6459 -50.5928 -169.4967 72.0363 115.8149 -3.089 -121.556 179.9962 0.0034 -0.0429 179.9643 -179.9919 -0.4572 -0.0002 179.5345 179.9969 0.5734 0.0052 -179.4183 0.0026 179.9953 -179.9969 -0.0042 -179.9903 -0.7029 0.0092 179.2967 179.9926 -0.0003 0.468 -179.5249 -0.0097 -179.3247 179.4282 0.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5907 LenP2D= 19636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.92D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00659 0.00877 0.01166 0.01403 0.01765 0.01846 0.01977 0.02034 0.02154 0.02158 0.02160 0.02161 0.02233 0.04609 0.06424 0.06699 0.07398 0.07746 0.08704 0.08913 0.09750 0.12372 0.15333 0.15695 0.15870 0.15910 0.15997 0.16000 0.16001 0.16029 0.16180 0.16338 0.18093 0.22071 0.22288 0.22837 0.23953 0.24112 0.24697 0.25019 0.25119 0.26076 0.29164 0.30535 0.34226 0.34260 0.34432 0.34569 0.34627 0.34684 0.35205 0.35238 0.35402 0.39901 0.41478 0.41665 0.43199 0.43382 0.44778 0.45813 0.46159 0.46483 0.49636 0.58291 0.79304 0.81395 0.92923 0.97838 RFO step: Lambda=-3.30472633D-07. 1 2 3 0.00217113 0.00000423 0.00000000 0.00000381 0.00000025 0.00000025 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 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 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 3.09612 3.08936 3.56574 3.62233 2.43623 2.48632 2.58697 2.76562 1.95206 2.75668 2.62744 2.67308 2.74415 2.72146 2.67688 2.06902 2.63752 2.07055 2.06483 2.07584 2.07681 2.07586 2.09212 2.08024 2.09217 2.14578 1.85317 1.86494 1.87961 1.86379 1.83465 2.17072 1.99924 2.11317 2.12843 2.08311 2.07163 2.07747 2.06173 2.14143 2.13400 2.10901 2.04014 2.06854 2.13172 2.08255 2.13135 2.03450 2.11733 2.07522 2.08629 2.12115 2.12336 2.07642 2.08336 1.86905 1.82690 1.86679 1.95837 1.97379 1.95788 1.95159 1.89411 1.95221 1.88581 1.89180 1.88614 -2.78744 0.27937 -0.45940 2.60742 1.52315 -1.69322 -0.92517 1.15684 -3.04597 3.03274 -1.16843 0.91194 1.03912 3.12113 -1.08168 3.13441 0.00163 0.00455 -3.12823 -1.05944 -3.13787 1.06610 2.06969 -0.00874 -2.08795 3.12268 -0.02226 -0.01306 3.12519 3.09393 -0.01805 0.03071 -3.08127 -3.08553 0.02168 -0.02164 3.08557 0.00839 -3.12970 3.14150 0.00341 3.13926 0.00657 0.00602 -3.12667 3.12373 -0.02118 -0.04663 3.09165 0.00250 3.13515 -3.10399 0.02866 0.00002 0.00004 0.00020 0.00005 0.00006 -0.00021 -0.00004 0.00007 -0.00002 0.00006 0.00002 0.00001 -0.00007 0.00006 0.00004 0.00002 0.00006 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00006 0.00004 -0.00001 -0.00002 0.00011 -0.00002 -0.00009 0.00000 -0.00002 0.00002 -0.00008 0.00009 -0.00001 -0.00004 0.00003 0.00001 -0.00010 0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00067 0.00000 0.00015 -0.00032 -0.00010 0.00021 -0.00021 0.00038 0.00000 0.00002 -0.00018 0.00013 0.00009 0.00003 0.00009 0.00004 0.00000 0.00003 0.00003 0.00003 0.00001 0.00007 0.00000 -0.00025 -0.00006 0.00027 0.00022 0.00018 -0.00042 0.00005 0.00022 -0.00032 0.00023 -0.00009 -0.00014 0.00007 -0.00011 0.00001 0.00005 0.00004 -0.00008 -0.00004 0.00030 -0.00025 -0.00011 0.00000 0.00010 -0.00005 0.00004 0.00001 0.00005 -0.00002 -0.00002 0.00004 0.00025 -0.00006 -0.00003 -0.00011 -0.00006 0.00009 -0.00018 -0.00030 0.00044 0.00017 -0.00019 -0.00158 -0.00199 -0.00178 -0.00218 -0.00167 -0.00208 -0.00043 -0.00032 -0.00029 -0.00043 -0.00032 -0.00029 -0.00057 -0.00046 -0.00043 -0.00284 -0.00346 0.00170 0.00108 -0.00014 -0.00062 -0.00008 -0.00496 -0.00544 -0.00490 0.00052 -0.00052 0.00111 0.00007 0.00016 0.00017 0.00059 0.00060 -0.00015 -0.00017 -0.00057 -0.00059 -0.00227 -0.00118 -0.00167 -0.00059 0.00120 0.00103 0.00061 0.00044 0.00104 0.00001 0.00104 0.00001 -0.00007 0.00011 -0.00005 0.00013 0.00009 0.00009 0.00037 0.00013 -0.00002 -0.00011 0.00002 0.00007 0.00008 -0.00002 -0.00002 -0.00003 0.00005 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00003 -0.00008 0.00001 0.00010 0.00000 -0.00008 0.00005 -0.00010 0.00006 0.00009 -0.00015 0.00006 0.00005 -0.00017 0.00010 -0.00006 0.00009 -0.00003 -0.00012 0.00008 0.00003 0.00000 -0.00008 0.00008 -0.00001 -0.00009 0.00010 -0.00003 0.00004 -0.00002 -0.00008 0.00000 -0.00005 0.00005 0.00002 0.00005 0.00012 0.00009 0.00008 -0.00018 -0.00012 0.00001 -0.00029 -0.00055 -0.00024 -0.00050 -0.00024 -0.00049 -0.00012 -0.00010 -0.00007 -0.00016 -0.00015 -0.00012 -0.00024 -0.00022 -0.00019 0.00087 0.00107 0.00058 0.00078 -0.00152 -0.00143 -0.00154 -0.00122 -0.00113 -0.00124 0.00030 0.00052 -0.00027 -0.00005 -0.00007 0.00016 0.00020 0.00044 -0.00004 -0.00004 -0.00031 -0.00031 -0.00038 -0.00061 -0.00058 -0.00081 0.00051 0.00071 0.00071 0.00091 0.00015 0.00038 -0.00007 0.00015 -0.00017 -0.00037 -0.00017 -0.00037 0.00005 0.00002 0.00104 0.00013 0.00013 -0.00043 -0.00007 0.00028 -0.00013 0.00036 -0.00002 -0.00002 -0.00013 0.00016 0.00010 0.00003 0.00010 0.00005 0.00000 0.00004 0.00003 0.00003 0.00004 0.00004 -0.00002 -0.00022 -0.00014 0.00028 0.00032 0.00018 -0.00051 0.00010 0.00012 -0.00026 0.00031 -0.00023 -0.00008 0.00012 -0.00028 0.00011 -0.00001 0.00013 -0.00012 -0.00016 0.00038 -0.00022 -0.00011 -0.00008 0.00019 -0.00006 -0.00005 0.00011 0.00002 0.00002 -0.00004 -0.00005 0.00025 -0.00011 0.00002 -0.00009 -0.00001 0.00021 -0.00010 -0.00022 0.00026 0.00004 -0.00019 -0.00187 -0.00253 -0.00202 -0.00268 -0.00191 -0.00257 -0.00055 -0.00042 -0.00036 -0.00060 -0.00047 -0.00041 -0.00081 -0.00069 -0.00062 -0.00197 -0.00239 0.00228 0.00187 -0.00167 -0.00205 -0.00162 -0.00618 -0.00656 -0.00614 0.00082 0.00000 0.00084 0.00002 0.00009 0.00033 0.00080 0.00104 -0.00020 -0.00021 -0.00088 -0.00090 -0.00265 -0.00180 -0.00225 -0.00140 0.00172 0.00174 0.00132 0.00134 0.00119 0.00038 0.00096 0.00015 -0.00024 -0.00026 -0.00022 -0.00024 3.09617 3.08938 3.56678 3.62247 2.43636 2.48589 2.58689 2.76590 1.95193 2.75704 2.62742 2.67307 2.74403 2.72161 2.67697 2.06905 2.63762 2.07060 2.06483 2.07588 2.07683 2.07589 2.09216 2.08027 2.09216 2.14557 1.85303 1.86522 1.87994 1.86397 1.83415 2.17082 1.99935 2.11291 2.12874 2.08288 2.07155 2.07759 2.06145 2.14154 2.13399 2.10914 2.04003 2.06838 2.13210 2.08233 2.13124 2.03442 2.11752 2.07516 2.08624 2.12126 2.12338 2.07644 2.08333 1.86901 1.82715 1.86668 1.95839 1.97370 1.95788 1.95179 1.89401 1.95198 1.88607 1.89185 1.88596 -2.78931 0.27684 -0.46142 2.60474 1.52124 -1.69579 -0.92572 1.15642 -3.04633 3.03215 -1.16891 0.91154 1.03831 3.12044 -1.08230 3.13243 -0.00076 0.00683 -3.12637 -1.06111 -3.13992 1.06448 2.06351 -0.01530 -2.09409 3.12350 -0.02226 -0.01222 3.12521 3.09402 -0.01771 0.03151 -3.08022 -3.08572 0.02147 -0.02252 3.08467 0.00574 -3.13150 3.13925 0.00201 3.14097 0.00830 0.00734 -3.12533 3.12492 -0.02080 -0.04566 3.09180 0.00226 3.13490 -3.10421 0.02842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000041 0.009022 0.002171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.908061e-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 R24 R25 1 1 1 1 4 5 6 6 6 7 8 8 9 9 10 10 12 12 13 14 14 14 15 15 15 2 3 8 14 7 7 9 15 22 11 10 12 11 13 11 16 13 17 18 19 20 21 23 24 25 1.6384 1.6348 1.8869 1.9169 1.2892 1.3157 1.369 1.4635 1.033 1.4588 1.3904 1.4145 1.4521 1.4401 1.4165 1.0949 1.3957 1.0957 1.0927 1.0985 1.099 1.0985 1.1071 1.1008 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 8 9 9 15 4 4 5 1 1 10 6 6 11 8 8 11 7 7 9 8 8 13 9 9 12 1 1 1 19 19 20 6 6 6 23 23 24 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 8 14 8 14 14 15 22 22 5 11 11 10 12 12 11 13 13 11 16 16 9 10 10 13 17 17 12 18 18 19 20 21 20 21 21 23 24 25 24 25 25 122.9443 106.1787 106.8532 107.6939 106.7872 105.1179 124.3731 114.5478 121.0756 121.9498 119.3536 118.6957 119.03 118.1282 122.6949 122.269 120.8375 116.8916 118.5187 122.1387 119.3212 122.1174 116.5683 121.3141 118.9011 119.5355 121.5331 121.6598 118.9704 119.3679 107.0889 104.6736 106.9589 112.2065 113.0897 112.1785 111.8176 108.5243 111.8532 108.0488 108.3924 108.068 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 14 14 2 2 2 3 3 3 8 8 8 15 15 22 22 9 9 9 22 22 22 4 4 5 5 1 1 12 12 1 1 10 10 6 6 13 13 6 6 11 11 8 8 16 16 8 8 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 10 12 10 12 10 12 19 20 21 19 20 21 19 20 21 11 13 11 13 23 24 25 23 24 25 9 10 9 10 11 16 11 16 13 17 13 17 7 10 7 10 12 18 12 18 7 9 7 9 9 18 9 -159.7084 16.0069 -26.3215 149.3939 87.27 -97.0146 -53.0082 66.2821 -174.521 173.7634 -66.9464 52.2506 59.5372 178.8274 -61.9757 179.5884 0.0933 0.2607 -179.2344 -60.7017 -179.7866 61.0832 118.5843 -0.5006 -119.6308 178.9163 -1.2754 -0.7481 179.0602 177.2693 -1.034 1.7598 -176.5435 -176.7876 1.2421 -1.2396 176.7901 0.4806 -179.3187 179.9945 0.1952 179.8662 0.3762 0.3449 -179.1451 178.9763 -1.2137 -2.6715 177.1385 0.1431 179.6311 -177.8456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1615999999999 AuxInfo=1/0/N:15,14,12,13,10,8,9,11,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;;;;s4s5;s1;s6;s8;s7s9s10;s8;s9s12;s1;s6;s10;s12;s13;s14;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456007 0.000000 1.456523 2.519245 0.000000 5.212016 6.448337 4.907439 0.000000 6.275757 7.269808 6.387246 2.199509 0.000000 5.948914 6.539900 6.572645 4.112611 2.481837 0.000000 5.148552 6.234273 5.169313 1.252595 1.252601 2.860981 0.000000 1.746151 2.595133 2.611192 4.093485 4.717145 4.202794 3.707874 0.000000 4.535824 5.172750 5.194204 3.576592 2.745794 1.413293 2.454562 2.789673 0.000000 2.726189 3.845220 2.969510 2.698964 3.557786 3.716617 2.426478 1.394817 2.416029 0.000000 4.024260 4.979716 4.347264 2.302462 2.302421 2.445417 1.423196 2.415942 1.394991 1.394869 0.000000 2.725422 2.948699 3.859886 4.924027 4.948635 3.698795 4.212709 1.394803 2.415873 2.415905 2.789698 0.000000 4.023759 4.325099 4.997971 4.718442 4.139176 2.418246 3.726274 2.415957 1.394739 2.789728 2.415999 1.394880 0.000000 1.778584 2.622008 2.606519 5.807619 6.902917 6.618333 5.802167 2.784574 5.266878 3.571100 4.769285 3.570374 4.768797 0.000000 6.815736 7.152698 7.547068 5.437989 3.697991 1.428530 4.195493 5.108557 2.495089 4.872535 3.715601 4.303241 2.929446 7.589822 0.000000 2.850018 4.162723 2.577203 2.399798 3.907822 4.607433 2.661706 2.143320 3.408247 1.087026 2.166205 3.393622 3.876597 3.594711 5.828723 0.000000 2.890230 2.600679 4.211854 5.990519 6.010006 4.557902 5.299036 2.167457 3.391843 3.408663 3.875941 1.086457 2.141035 3.630293 4.939965 4.299520 0.000000 4.858428 4.916845 5.941628 5.698756 4.831379 2.671338 4.624365 3.386602 2.174515 3.875375 3.413015 2.133055 1.086146 5.528677 2.663352 4.962017 2.428122 0.000000 2.370267 2.824501 3.523999 6.272474 7.056406 6.431491 6.069414 2.964467 5.147972 3.922451 4.923699 3.323706 4.461464 1.091684 7.295859 4.204107 3.191700 5.058018 0.000000 2.358201 2.892331 2.872826 6.675083 7.916233 7.691982 6.778740 3.736006 6.326496 4.526446 5.789857 4.523224 5.787387 1.092148 8.642173 4.409433 4.443086 6.513103 1.787997 0.000000 2.370490 3.535480 2.807602 5.174969 6.409149 6.446199 5.299216 2.968732 5.154718 3.328446 4.467377 3.927655 4.930128 1.091547 7.564253 3.164048 4.240611 5.782710 1.797795 1.788186 0.000000 6.503219 7.248073 6.980405 3.748532 1.781201 1.011666 2.536834 4.777623 2.093329 4.030053 2.649367 4.493164 3.311579 7.090892 2.096309 4.758076 5.422716 3.655028 6.979643 8.167204 6.773308 0.000000 6.701001 6.902155 7.378505 5.650381 4.108551 2.095533 4.470702 5.068993 2.767172 4.926445 3.905284 4.254588 3.013691 7.700670 1.095093 5.874793 4.825985 2.752865 7.470448 8.706799 7.777589 2.813689 0.000000 7.827433 8.220901 8.486179 5.853505 3.858994 2.071437 4.632961 6.100734 3.383524 5.719100 4.452263 5.370778 3.994934 8.573133 1.094967 6.603268 6.031012 3.732634 8.294972 9.638137 8.473410 2.266605 1.765442 0.000000 6.935289 7.147826 7.843586 6.180268 4.536644 2.095254 4.935509 5.288152 2.906217 5.284932 4.262806 4.270859 2.912194 7.562071 1.094595 6.309044 4.720962 2.296079 7.117163 8.604477 7.613591 2.841808 1.786099 1.761008 0.000000 0.9853046 0.3328889 0.2650897 -14.22794 -14.04116 -9.99943 -9.98628 -9.95865 -9.95605 -9.95497 -9.94804 -9.94555 -9.93628 -7.92379 -5.94362 -5.94059 -5.93892 -1.15930 -1.08340 -0.99170 -0.96106 -0.89848 -0.84109 -0.78724 -0.75583 -0.72798 -0.68011 -0.66658 -0.62485 -0.58904 -0.55582 -0.51784 -0.51207 -0.50468 -0.49217 -0.48885 -0.45815 -0.45223 -0.43884 -0.43554 -0.43006 -0.41868 -0.41540 -0.39225 -0.38389 -0.38023 -0.37166 -0.36361 -0.30916 -0.28619 -0.27842 -0.27774 -0.27076 -0.26052 -0.25312 -0.25200 -0.24808 -0.21696 -0.14059 -0.08137 -0.06247 0.01131 0.03618 0.04576 0.05833 0.06245 0.07425 0.08283 0.09078 0.09632 0.09841 0.12276 0.12614 0.13153 0.14574 0.14846 0.15565 0.16831 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1.786799 0.000000 7.031466 7.287339 8.065428 6.219431 4.614292 2.138648 4.961146 5.254169 2.867806 5.269475 4.238878 4.287254 2.959524 7.622323 1.107129 6.279838 4.818305 2.412402 7.123600 8.665131 7.649285 2.922324 1.795798 1.787037 0.000000 0.8881162 0.3155774 0.2483130 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5856 LenP2D= 19278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.31D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1117.39022081707 -1117.48381403912 -0.093593222049 -1114.99237071692 2.491443322196 -1117.75629223640 -2.763921519478 -1117.98274911701 -0.226456880610 -1118.01436396565 -0.031614848646 -1118.02722847094 -0.012864505289 -1118.03347871116 -0.006250240221 -1118.03563924738 -0.002160536218 -1118.03577946208 -0.000140214700 -1118.03579581131 -0.000016349231 -1118.03579810685 -0.000002295538 -1118.03578526985 0.000012837003 -1118.03578102602 0.000004243829 -1118.03578654528 -0.000005519263 -1118.03578654299 0.000000002289 -1118.03578665222 -0.000000109223 -1118.03578669831 -0.000000046091 -1118.03578670391 -0.000000005598 -1118.03578670408 -0.000000000179 -1118.03578670413 -0.000000000042 -1118.03578670412 0.000000000010 -1118.03578670 22 1.115995557893e+03 -4.944361559986e+03 1.552788762814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 2818572288 MDV= 2691549799 LenX= 2691549799 LenY= 2691517674 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32493702e+00 -2.05124203e+00 -1.63904130e+00 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.053464022 -0.002160930 -0.092393207 -0.076719123 -0.150340283 0.065915032 -0.023460652 0.159720421 0.078946378 -0.020320957 0.047283358 0.005546905 0.063768785 0.000899352 -0.006491898 -0.029887890 0.004536026 -0.002688955 -0.026501201 -0.005840047 0.000432551 0.050661497 0.001870435 -0.005212861 0.069282501 -0.020265676 -0.005900346 -0.015902548 0.005724052 -0.001264722 -0.021194071 0.005320107 -0.003500073 0.006660587 -0.016866450 -0.001814399 -0.024005095 -0.015003073 0.005550621 -0.009678364 0.002298766 -0.042380460 0.005754397 -0.017343459 -0.001380028 0.001445515 0.006741284 0.002220961 -0.006492733 -0.002898003 0.001343550 0.004968625 -0.002468119 -0.000267840 0.000757591 -0.003930966 -0.004171206 -0.005136789 0.000849741 0.001695978 0.002186901 0.003797975 -0.003194844 -0.001133837 0.011476194 0.004658441 -0.002708385 -0.003879211 0.006817162 0.004572310 0.001142652 -0.000649108 -0.000381084 -0.010664148 -0.001817633 0.159720421 0.036070175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.12337177779 -1118.12345045396 -0.000078676167 -1118.12344312921 0.000007324743 -1118.12345127399 -0.000008144775 -1118.12345792713 -0.000006653137 -1118.12345428050 0.000003646625 -1118.12345819622 -0.000003915718 -1118.12345819983 -0.000000003613 -1118.12345828838 -0.000000088552 -1118.12345835144 -0.000000063057 -1118.12345835211 -0.000000000672 -1118.12345835217 -0.000000000060 -1118.12345835218 -0.000000000009 -1118.12345835217 0.000000000015 -1118.12345835 14 1.113889456704e+03 -4.854368702631e+03 1.509538859518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 2818572288 MDV= 2691549799 LenX= 2691549799 LenY= 2691517674 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 -88.297940 -18.808847 -18.807218 -18.762426 -18.762294 -14.220306 -14.058978 -10.009923 -9.994318 -9.969205 -9.963360 -9.960846 -9.959034 -9.954600 -9.950186 -7.890005 -5.909705 -5.907976 -5.907221 -1.114553 -0.968519 -0.959178 -0.905620 -0.876517 -0.828936 -0.768401 -0.736439 -0.713433 -0.682977 -0.658174 -0.620454 -0.582821 -0.563841 -0.516816 -0.504155 -0.486879 -0.477969 -0.468751 -0.457743 -0.437168 -0.434530 -0.432785 -0.432309 -0.420886 -0.416911 -0.389627 -0.382961 -0.381579 -0.375498 -0.360615 -0.316894 -0.280232 -0.274625 -0.269413 -0.251670 -0.249460 -0.239968 -0.237108 -0.236202 -0.222853 -0.147088 -0.082949 -0.073829 -0.067150 -0.018917 -0.011930 0.007568 0.043440 0.057077 0.063964 0.067043 0.078526 0.086537 0.107589 0.121955 0.124477 0.133276 0.139963 0.146892 0.151952 0.159322 0.168992 0.191614 0.203034 0.208242 0.215802 0.223992 0.233854 0.238172 0.248526 0.267604 0.277359 0.282859 0.298871 0.302770 0.304528 0.333296 0.346233 0.352224 0.364530 0.368259 0.376217 0.378003 0.384033 0.399790 0.435669 0.456041 0.463712 0.470977 0.493127 0.498219 0.510915 0.533734 0.548135 0.577098 0.580631 0.585212 0.599512 0.605931 0.623930 0.653440 0.668324 0.673838 0.683582 0.698981 0.708258 0.719522 0.753164 0.774419 0.779322 0.808290 0.827014 0.843549 0.876656 0.886654 0.906373 0.917985 0.948577 0.966555 0.978083 1.012082 1.014626 1.021048 1.034721 1.055070 1.071477 1.077107 1.114274 1.116815 1.146354 1.261503 1.299773 1.370416 1.381155 1.405071 1.463820 1.510145 1.565422 1.728658 5.052465 5.087627 5.112193 7.369991 22.228463 22.499489 22.509848 22.525404 22.551332 22.618975 22.671276 22.737633 31.337955 31.490503 41.418237 41.437147 41.445826 41.544251 191.615398 121.098119 29.117048 29.116740 29.119445 29.119447 22.047101 22.045333 15.956513 15.954190 15.952708 15.957845 15.953252 15.954388 15.954183 15.954365 18.405902 17.468453 17.474124 17.475757 2.473350 2.575697 2.767048 1.899097 2.836577 1.664765 1.892743 1.854488 1.732596 1.756113 1.765472 2.019997 1.551753 2.137610 1.780021 1.742882 1.731990 1.644401 1.703332 2.224613 1.587244 1.412898 1.589142 1.194358 1.518954 1.356683 1.438785 2.122632 1.613036 1.152193 1.533118 1.281346 1.585909 2.141946 2.388926 2.257127 2.507619 2.269903 2.279050 2.138989 1.695410 2.383258 2.278455 2.572519 1.841999 2.734294 2.547695 2.825743 2.239022 2.068644 1.512751 1.950819 1.381057 1.518848 1.491884 1.398732 1.282342 1.094007 1.604797 1.133766 2.019838 2.083638 1.897169 1.407193 1.301482 1.693045 1.329929 2.148945 1.573675 1.348810 1.529286 1.692229 2.046337 1.598306 1.691082 1.607571 1.588628 1.877909 2.217292 2.148227 2.082490 1.616182 2.083676 2.295059 2.164378 1.705637 2.213311 2.310163 2.171693 1.687698 2.162561 2.363575 2.298565 2.489573 2.666992 2.806927 2.703691 2.213644 2.372199 2.282421 2.417408 2.616566 2.540809 2.654473 2.658701 2.537168 2.548644 2.353709 2.427140 2.665270 2.588652 2.663396 2.810896 2.493382 2.885290 2.827407 2.695949 2.806775 2.786590 2.761997 2.961442 2.855324 2.774737 2.585154 2.723988 2.737513 3.011893 2.716897 3.042223 2.837002 2.850942 2.708215 2.807591 4.144770 3.856089 3.873325 4.059121 4.551661 4.865149 5.371710 13.870738 13.815796 13.880163 29.762094 57.411782 57.398071 57.392968 57.407676 57.405548 57.396447 57.399672 57.385031 80.066037 80.070822 105.857691 105.854461 105.851419 105.838717 495.382131 1.113889456704D+03 PT1888.600S 2017-08-27T23:38:31.000+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 S O O O O N N C C C C C C C C H H H H H H H H H H 1.104742 -0.579492 -0.575007 -0.190090 -0.245928 -0.394755 0.033620 -0.182597 0.340188 -0.367378 0.279702 -0.250888 -0.300901 -0.789525 -0.655545 0.334097 0.289139 0.259088 0.258413 0.300422 0.264994 0.354290 0.244955 0.241161 0.227293 0.00000 -14.22031 -14.05898 -10.00992 -9.99432 -9.96920 -9.96336 -9.96085 -9.95903 -9.95460 -9.95019 -7.89001 -5.90971 -5.90798 -5.90722 -1.11455 -0.96852 -0.95918 -0.90562 -0.87652 -0.82894 -0.76840 -0.73644 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74102 1.22740 0.97739 1.00571 1.13192 0.60935 1.79753 1.79681 1.79745 0.20948 0.20779 0.20954 0.70329 0.71127 0.70109 0.50499 0.26740 0.47842 1.13287 0.85892 0.97791 1.01745 1.17230 0.89292 1.19465 0.47673 0.33640 0.49055 1.13288 0.85891 0.97893 1.02019 1.22677 0.86206 1.16814 0.50336 0.31838 0.46906 1.13276 0.85882 0.99160 0.93247 1.27949 0.95401 1.05366 0.39589 0.22826 0.37030 1.13272 0.85890 0.98229 0.94244 0.87031 1.34482 1.08259 0.19077 0.44907 0.41150 1.15911 0.83116 0.82027 0.73675 0.96909 0.99747 1.14824 0.12333 0.13800 0.45121 1.15965 0.83049 0.89073 0.65170 0.95492 0.98049 0.97623 0.10261 0.11590 0.31390 1.17438 0.81393 0.73807 0.60869 0.80109 0.93203 0.86074 -0.05757 -0.02335 0.26610 1.17442 0.81399 0.77042 0.32779 0.86515 0.92605 0.77213 -0.05039 -0.09195 0.17547 1.17436 0.81396 0.75426 0.58621 0.90346 0.98490 0.73148 0.03208 0.18988 0.18953 1.17428 0.81398 0.75591 0.36060 0.88080 0.81915 0.89915 -0.09503 -0.11666 0.24005 1.17441 0.81398 0.75678 0.57045 0.94286 0.93627 0.72430 0.04190 0.08488 0.20443 1.17431 0.81410 0.74865 0.53920 0.90805 0.92530 0.80261 0.00108 0.11678 0.26992 1.17432 0.81424 0.73457 0.78743 0.95246 0.96619 0.76336 0.23499 0.20266 0.10724 1.17423 0.81443 0.73258 0.70677 0.93302 0.80474 0.95742 0.21438 0.10236 0.20432 0.49758 0.16955 0.50477 0.20039 0.51391 0.22534 0.50193 0.23364 0.50095 0.20295 0.50158 0.22807 0.46602 0.17814 0.50894 0.24834 0.51058 0.24446 0.50916 0.25102 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 S O O O O N N C C C C C C C C H H H H H H H H H H 0.922164 -0.550703 -0.538678 -0.197258 -0.265408 -0.374631 0.023367 -0.114118 0.316922 -0.360120 0.267765 -0.250266 -0.300011 -0.737468 -0.644243 0.332872 0.294844 0.260755 0.264438 0.296095 0.270341 0.355844 0.242717 0.244957 0.239821 0.00000 1.49050950e+00 -2.29265622e+00 -1.61507772e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7885 -5.8274 -4.1051 8.0723 -101.8005 -102.1266 -95.2405 -16.6080 17.7638 -1.3323 -2.0780 -2.4041 4.4820 -16.6080 17.7638 -1.3323 148.8168 -51.0386 -6.3082 43.6435 -36.9772 -59.4713 21.0057 6.2585 -4.1498 2.6599 -3854.5292 -1345.0281 -282.3583 -184.6491 205.8383 -43.5222 24.5849 -17.8836 26.5810 -948.3562 -682.3806 -264.5847 -0.0904 19.5141 21.6378 0 -1118.1234584 4.267E-9 7.111E-5 -1.5449123,-1.7873812,3.3322935,-12.3476782,13.2069693,-0.990539 C01 [X(C8H10N2O4S1)] 1.4905095 -2.2926562 -1.6150777 @ -0.000187246 0.000009849 0.000028813 -0.000003202 -0.000016169 0.000015022 -0.000010137 0.000026649 0.000030593 -0.000080568 0.000036115 -0.000001246 -0.000218047 -0.000051420 0.000008430 -0.000062252 0.000137455 -0.000136820 0.000354809 0.000057313 0.000056107 0.000225441 -0.000051312 -0.000058657 0.000098038 0.000046583 0.000024566 -0.000060778 0.000038178 -0.000000397 -0.000027762 -0.000129324 -0.000018037 -0.000061404 -0.000000590 -0.000008630 0.000008075 -0.000036721 0.000002326 0.000000552 -0.000002784 -0.000018103 0.000024644 -0.000036984 0.000062747 0.000002075 0.000018358 0.000002246 -0.000012473 -0.000013948 0.000014211 -0.000005397 0.000002193 0.000023688 0.000007814 -0.000011462 -0.000014042 -0.000013826 -0.000001253 -0.000013726 0.000007174 0.000008777 -0.000008547 -0.000009835 -0.000018763 0.000028085 0.000015685 -0.000013287 0.000010511 0.000020537 0.000009395 -0.000016379 -0.000011914 -0.000006850 -0.000012761 220.1615999999999 AuxInfo=1/0/N:15,14,12,13,10,8,9,11,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;;;;s4s5;s1;s6;s8;s7s9s10;s8;s9s12;s1;s6;s10;s12;s13;s14;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000121690 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1615999999999 0 1 AuxInfo=1/0/N:15,14,12,13,10,8,9,11,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;;;;s4s5;s1;s6;s8;s7s9s10;s8;s9s12;s1;s6;s10;s12;s13;s14;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9119.inp" -scrdir="/scratch/" chk=000121690-Freq.chk nprocshared=8 mem=21GB #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 000121690 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000071 0.034484 0.008337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.820050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.8169788492 178 412 178 60 60 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 25 25 25 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 0 220.1615999999999 AuxInfo=1/0/N:15,14,12,13,10,8,9,11,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;;;;s4s5;s1;s6;s8;s7s9s10;s8;s9s12;s1;s6;s10;s12;s13;s14;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638397 0.000000 1.634821 2.875801 0.000000 5.314005 6.718076 4.993097 0.000000 6.475198 7.578453 6.578763 2.277779 0.000000 6.089148 6.697522 6.760794 4.246258 2.621719 0.000000 5.273333 6.486800 5.297358 1.289196 1.315703 2.959634 0.000000 1.886908 2.822687 2.847485 4.118136 4.797401 4.204194 3.721635 0.000000 4.720571 5.384552 5.437048 3.705987 2.863602 1.368963 2.547390 2.835277 0.000000 2.835455 4.080610 3.140667 2.728197 3.644424 3.758708 2.446032 1.390381 2.500698 0.000000 4.155476 5.203048 4.522150 2.373567 2.387935 2.470924 1.458772 2.412559 1.452142 1.416542 0.000000 2.842183 3.052934 4.078351 5.013485 5.088286 3.721320 4.288953 1.414536 2.476290 2.461464 2.831554 0.000000 4.146646 4.426130 5.203759 4.837584 4.297084 2.443201 3.826114 2.420181 1.440132 2.840710 2.464647 1.395715 0.000000 1.916856 2.860021 2.856067 5.913967 7.176307 6.903114 5.983902 3.020166 5.587516 3.749814 4.992559 3.856112 5.063635 0.000000 7.006339 7.339263 7.861183 5.708871 3.957375 1.463504 4.421186 5.166866 2.505624 5.006268 3.841490 4.329291 2.933586 7.812155 0.000000 2.977612 4.454776 2.740607 2.358773 3.940271 4.640110 2.629104 2.179807 3.485145 1.094881 2.173560 3.459847 3.934867 3.758827 5.971443 0.000000 2.931831 2.553606 4.368394 6.072500 6.170390 4.618929 5.382859 2.174746 3.476547 3.438914 3.926254 1.095688 2.179024 3.891517 4.987931 4.346788 0.000000 4.994783 4.991259 6.157409 5.821547 4.983541 2.680120 4.724414 3.411462 2.189118 3.933248 3.458870 2.153543 1.092663 5.862948 2.574899 5.027210 2.504824 0.000000 2.473564 2.991533 3.764765 6.346935 7.308475 6.704358 6.221823 3.153400 5.447833 4.055816 5.112265 3.607646 4.757210 1.098486 7.454818 4.318262 3.494100 5.413386 0.000000 2.439140 3.062379 3.064614 6.786061 8.183627 7.955679 6.956516 3.942456 6.622653 4.692456 5.999358 4.764469 6.044202 1.099000 8.851827 4.579254 4.652458 6.809638 1.824010 0.000000 2.471723 3.768193 2.980128 5.243765 6.672578 6.754231 5.466227 3.173840 5.490044 3.489877 4.690482 4.210409 5.242627 1.098496 7.795766 3.291126 4.500272 6.138539 1.832981 1.823718 0.000000 6.596700 7.379543 7.072245 3.777521 1.788753 1.032986 2.519215 4.733239 2.028822 3.998467 2.589508 4.503648 3.341922 7.372414 2.183934 4.699810 5.478818 3.699339 7.272492 8.427902 7.085061 0.000000 7.001094 7.132109 7.863434 6.220512 4.610099 2.138192 4.957928 5.248759 2.864889 5.258444 4.233019 4.279743 2.952912 8.011514 1.107103 6.255067 4.796732 2.398533 7.669407 8.996158 8.119940 2.916935 0.000000 8.016518 8.412608 8.786500 6.118500 4.092408 2.092203 4.843446 6.152465 3.378310 5.840798 4.560216 5.399283 4.005959 8.797359 1.100814 6.731286 6.086023 3.670952 8.458875 9.852442 8.707315 2.351833 1.786799 0.000000 7.031466 7.287339 8.065427 6.219430 4.614292 2.138648 4.961145 5.254168 2.867805 5.269474 4.238877 4.287253 2.959524 7.622322 1.107129 6.279838 4.818304 2.412401 7.123599 8.665131 7.649285 2.922324 1.795798 1.787037 0.000000 C8H10N2O4S 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 0 220.1615999999999 AuxInfo=1/0/N:15,14,12,13,10,8,9,11,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;;;;s4s5;s1;s6;s8;s7s9s10;s8;s9s12;s1;s6;s10;s12;s13;s14;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8881163 0.3155774 0.2483130 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= 6555 NPrTT= 33240 LenC2= 5856 LenP2D= 19278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.31D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1117.42525778557 -1117.44954217945 -0.024284393878 -1109.63410823021 7.815433949236 -1117.53250873224 -7.898400502027 -1117.98106677897 -0.448558046728 -1117.61525883767 0.365807941293 -1118.07891540034 -0.463656562667 -1118.11341318608 -0.034497785735 -1118.11424183915 -0.000828653070 -1118.12248489410 -0.008243054957 -1118.12321561834 -0.000730724237 -1118.12333948298 -0.000123864637 -1118.12338992058 -0.000050437604 -1118.12340598460 -0.000016064017 -1118.12340959138 -0.000003606783 -1118.12347837065 -0.000068779268 -1118.12347741983 0.000000950819 -1118.12347868141 -0.000001261578 -1118.12347865258 0.000000028828 -1118.12347872792 -0.000000075335 -1118.12347875882 -0.000000030904 -1118.12347876050 -0.000000001678 -1118.12347876059 -0.000000000090 -1118.12347876065 -0.000000000060 -1118.12347876062 0.000000000025 -1118.12347876 25 1.113889367394e+03 -4.854368712436e+03 1.509538887432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890362. IVT= 116436 IEndB= 116436 NGot= 2818572288 MDV= 2691549507 LenX= 2691549507 LenY= 2691517382 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781524. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.08D-15 1.28D-09 XBig12= 8.10D+02 2.18D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 5.91D+02 6.74D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 1.92D+00 1.64D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 1.56D-03 3.92D-03. 63 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 4.39D-07 8.05D-05. 13 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 4.33D-11 1.50D-06. 3 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 1.07D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 379 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.857 5.003 170.040 2.557 -0.358 81.775 421.993 18.394 477.113 -9.718 -7.485 145.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT921.500S 2017-08-27T23:40:54.000+02:00 -88.29794 -18.80885 -18.80722 -18.76243 -18.76230 -14.22031 -14.05898 -10.00992 -9.99432 -9.96921 -9.96336 -9.96084 -9.95903 -9.95460 -9.95018 -7.89001 -5.90971 -5.90798 -5.90722 -1.11455 -0.96852 -0.95918 -0.90562 -0.87652 -0.82894 -0.76840 -0.73644 -0.71343 -0.68298 -0.65817 -0.62045 -0.58282 -0.56384 -0.51682 -0.50415 -0.48688 -0.47797 -0.46875 -0.45774 -0.43717 -0.43453 -0.43278 -0.43231 -0.42088 -0.41691 -0.38963 -0.38296 -0.38158 -0.37550 -0.36061 -0.31689 -0.28023 -0.27463 -0.26942 -0.25167 -0.24946 -0.23997 -0.23711 -0.23620 -0.22285 -0.14709 -0.08295 -0.07383 -0.06715 -0.01892 -0.01193 0.00756 0.04344 0.05708 0.06396 0.06704 0.07853 0.08654 0.10759 0.12195 0.12448 0.13329 0.13997 0.14690 0.15195 0.15933 0.16899 0.19162 0.20303 0.20825 0.21580 0.22400 0.23385 0.23817 0.24853 0.26762 0.27737 0.28287 0.29888 0.30276 0.30453 0.33330 0.34623 0.35224 0.36454 0.36825 0.37623 0.37800 0.38404 0.39979 0.43566 0.45603 0.46371 0.47096 0.49313 0.49821 0.51092 0.53373 0.54814 0.57709 0.58062 0.58520 0.59951 0.60593 0.62393 0.65343 0.66833 0.67383 0.68358 0.69898 0.70826 0.71953 0.75316 0.77443 0.77933 0.80829 0.82702 0.84356 0.87666 0.88666 0.90638 0.91798 0.94858 0.96654 0.97808 1.01208 1.01463 1.02105 1.03472 1.05507 1.07147 1.07711 1.11427 1.11683 1.14635 1.26151 1.29979 1.37041 1.38115 1.40507 1.46383 1.51014 1.56542 1.72867 5.05247 5.08762 5.11219 7.36999 22.22846 22.49949 22.50984 22.52540 22.55133 22.61898 22.67128 22.73763 31.33795 31.49050 41.41823 41.43714 41.44582 41.54425 191.61540 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 S O O O O N N C C C C C C C C H H H H H H H H H H 0.922177 -0.550694 -0.538673 -0.197258 -0.265412 -0.374637 0.023355 -0.114197 0.316878 -0.360123 0.267826 -0.250242 -0.299985 -0.737445 -0.644258 0.332861 0.294848 0.260762 0.264433 0.296089 0.270335 0.355842 0.242733 0.244963 0.239823 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 S O O O O N N C C C C C C C C 0.922177 -0.550694 -0.538673 -0.197258 -0.265412 -0.018796 0.023355 -0.114197 0.316878 -0.027262 0.267826 0.044606 -0.039224 0.093413 0.083261 0.00000 -1.52663062e+00 -2.16450398e+00 1.75238801e+00 2.09856569e+02 5.00307375e+00 1.70039510e+02 2.55688460e+00 -3.57541926e-01 8.17753401e+01 -6.2903 0.0009 0.0009 0.0013 4.2331 8.1234 31.1977 61.7467 75.1602 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 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 31.1905 61.7384 75.1585 100.1424 127.5044 154.7509 159.9325 184.0926 192.9142 212.6084 218.3734 240.3675 256.8556 303.8851 360.0863 370.6774 382.5229 405.0542 406.6623 437.0850 530.8859 575.9127 595.0231 626.1453 659.2815 674.9776 726.7603 764.8581 783.5068 785.4204 827.3595 832.4753 887.3050 939.9104 970.6595 982.3514 1007.9622 1047.7184 1068.3093 1075.7154 1114.9014 1127.8818 1172.3134 1181.5764 1239.1968 1302.3532 1307.1349 1337.6105 1372.8964 1406.9018 1421.8855 1429.0817 1444.9546 1475.4234 1483.3264 1490.2841 1524.4449 1583.7601 1620.6045 2968.7310 3029.5539 3042.0812 3113.5470 3149.0149 3162.1218 3179.4323 3179.7511 3184.0360 3338.8450 6.2168 5.2483 6.0364 6.5325 3.0247 3.8579 1.0801 4.7067 1.2297 3.9346 7.3883 5.2315 5.0404 7.0562 6.0781 5.8609 8.5368 8.4206 7.0598 3.8887 3.6304 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