Gaussian 09 GINC-KIMIK2029 CBGUSER 000264586 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 222.09469999999993 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,10,8,9,6,7,5,1,2,3,4/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1,15.1,16.1/rA:23O1O1O1O1O1NNN2NNCC3C3C3CC3HHHHHHH/rB:;;;;;s3s4;;;s9;s7;s8s9s11;s1s6s11;s2s6s8;s6;s5s10;s11;s9;s15;s15;s15;s10;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29019.inp" -scrdir="/scratch/" chk=000264586.chk nprocshared=4 mem=7GB #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 000264586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 8 8 9 9 9 10 10 11 11 11 15 15 15 16 13 14 7 7 16 13 14 15 11 12 14 10 12 18 16 22 12 13 17 19 20 21 23 1.2077 1.2011 1.2135 1.2015 1.2087 1.4042 1.4547 1.491 1.5383 1.3083 1.4254 1.4069 1.4174 1.0455 1.4399 1.0345 1.5204 1.5468 1.1358 1.1042 1.1055 1.1052 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 3 3 4 12 10 10 12 9 9 16 7 7 7 12 12 13 8 8 9 1 1 6 2 2 6 6 6 6 19 19 20 5 5 10 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 14 15 15 4 11 11 14 12 18 18 16 22 22 12 13 17 13 17 17 9 11 11 6 11 11 6 8 8 19 20 21 20 21 21 10 23 23 125.2421 117.2892 117.4643 128.3465 113.7738 117.8713 123.1784 118.5817 111.3149 115.5148 118.8147 111.6151 118.3931 109.6676 111.1374 107.2012 113.7282 109.3344 105.484 120.7587 123.9588 114.9168 123.442 120.1773 116.3463 120.56 123.101 116.3133 110.231 110.0822 110.5235 108.4557 108.5413 108.9565 120.2837 126.6257 112.8188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 13 13 15 15 13 13 13 14 14 14 3 3 3 4 4 4 14 14 12 12 12 12 18 18 10 10 18 18 9 9 22 22 7 7 13 13 17 17 7 7 12 12 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 12 12 14 14 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 1 11 1 11 2 8 2 8 19 20 21 19 20 21 12 13 17 12 13 17 9 11 2 6 16 22 16 22 8 11 8 11 5 23 5 23 8 9 8 9 8 9 1 6 1 6 1 6 173.25 -4.6136 -7.5319 174.6045 177.272 -4.5172 -1.9448 176.266 -85.9406 154.4579 34.048 93.3397 -26.2618 -146.6717 75.1225 -158.2696 -43.4781 -103.91 22.6979 137.4893 -171.2756 1.4224 -175.4599 6.3793 -75.7124 67.5831 61.9434 -154.7612 -15.9916 170.6836 -151.9389 34.7363 -10.2532 175.3477 -151.0819 34.5191 114.7276 -72.1893 -10.4008 162.6822 -127.9997 45.0834 69.0365 -113.0257 -166.6236 11.3142 -46.8191 131.1187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 32235 LenC2= 5581 LenP2D= 19002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.45D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00212 0.00325 0.00789 0.00930 0.01108 0.01203 0.01278 0.01660 0.01707 0.02249 0.03084 0.03695 0.04519 0.05857 0.06118 0.06544 0.07002 0.07358 0.07438 0.08064 0.13467 0.15511 0.15730 0.15896 0.16016 0.16237 0.16688 0.20699 0.21318 0.21843 0.22795 0.23934 0.24383 0.24686 0.25039 0.25194 0.25715 0.25798 0.27287 0.27537 0.28351 0.30639 0.31730 0.33069 0.33092 0.33192 0.33405 0.33559 0.36182 0.38192 0.40552 0.40617 0.41822 0.42582 0.45418 0.46821 0.65224 0.76919 0.95790 1.00090 1.02333 1.04257 RFO step: Lambda=-1.80164132D-07. 1 2 3 0.00152210 0.00000120 0.00000000 0.00000082 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.38079 2.36966 2.43084 2.40373 2.38643 2.63291 2.75274 2.80386 2.97820 2.51166 2.64983 2.63671 2.57141 1.94456 2.61414 1.94661 2.86085 2.89888 2.08330 2.08197 2.07579 2.08374 2.09217 2.17589 2.03977 2.06705 2.21173 1.99262 2.07850 2.12008 2.07075 2.00922 2.19447 2.06699 1.97518 2.24089 1.89151 1.92181 1.80188 1.97867 1.96161 1.90010 2.05627 2.17498 2.05193 2.15421 2.09043 2.03849 2.09065 2.13741 2.05483 1.91155 1.88055 1.92094 1.93135 1.89367 1.92592 2.13351 2.18776 1.96192 3.04317 -0.10952 -0.06471 3.06578 3.10982 -0.05712 -0.06597 3.05028 -0.97319 -3.07511 1.10727 2.19994 0.09801 -2.00279 1.27383 -2.83600 -0.80966 -1.84188 0.33147 2.35781 -3.11410 0.03023 -3.06657 0.10109 -3.10957 0.01675 -0.10152 3.02480 -0.01759 3.12146 -3.01012 0.12893 0.00003 3.14043 -3.12366 0.01675 1.94895 -1.18991 -0.19020 2.95413 -2.35423 0.79010 1.22519 -1.90573 -2.93573 0.21654 -0.73854 2.41373 -0.00004 0.00001 0.00013 -0.00010 -0.00002 -0.00001 -0.00003 0.00001 -0.00020 0.00006 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00003 0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00006 -0.00003 0.00019 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00057 0.00003 -0.00003 -0.00003 0.00001 0.00006 0.00003 0.00008 0.00017 0.00006 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00008 -0.00005 -0.00003 -0.00011 -0.00006 0.00016 0.00013 -0.00006 0.00005 -0.00003 0.00003 -0.00025 0.00023 0.00010 0.00022 0.00013 0.00010 -0.00035 -0.00018 -0.00003 0.00000 0.00004 0.00000 -0.00008 0.00008 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00006 -0.00002 -0.00001 0.00002 0.00009 0.00031 0.00030 0.00052 0.00081 0.00080 0.00059 0.00058 -0.00036 -0.00042 -0.00033 -0.00017 -0.00022 -0.00014 -0.00070 -0.00037 -0.00041 -0.00056 -0.00023 -0.00027 -0.00038 -0.00090 -0.00052 -0.00051 -0.00072 -0.00037 -0.00112 -0.00077 -0.00026 0.00022 0.00018 0.00066 0.00055 0.00044 0.00014 0.00003 0.00233 0.00181 0.00191 0.00139 0.00235 0.00184 -0.00166 -0.00187 -0.00130 -0.00151 -0.00183 -0.00204 -0.00001 0.00001 0.00012 -0.00010 -0.00005 0.00000 -0.00007 0.00000 -0.00052 0.00004 -0.00004 -0.00001 -0.00019 0.00005 -0.00003 0.00001 0.00006 0.00004 0.00005 -0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00010 0.00012 -0.00010 -0.00007 0.00017 0.00005 -0.00005 0.00024 -0.00021 -0.00001 0.00000 0.00001 0.00011 0.00021 0.00019 -0.00010 -0.00017 -0.00020 -0.00006 -0.00002 0.00008 0.00001 -0.00008 0.00007 -0.00001 0.00002 -0.00001 -0.00011 -0.00008 0.00011 0.00014 -0.00003 -0.00005 0.00000 0.00004 -0.00004 -0.00081 -0.00033 -0.00038 0.00010 0.00011 0.00020 -0.00034 -0.00024 0.00184 0.00177 0.00180 0.00225 0.00218 0.00221 -0.00049 -0.00040 -0.00044 -0.00055 -0.00047 -0.00051 -0.00027 0.00003 0.00006 -0.00004 0.00058 0.00092 0.00040 0.00074 -0.00012 -0.00040 0.00004 -0.00024 -0.00006 0.00000 -0.00046 -0.00040 0.00014 0.00044 -0.00014 0.00016 0.00035 0.00065 0.00052 0.00006 0.00074 0.00028 0.00029 -0.00018 -0.00008 -0.00001 0.00032 -0.00008 -0.00006 -0.00001 -0.00004 0.00005 -0.00109 0.00006 -0.00007 -0.00004 -0.00018 0.00010 0.00000 0.00009 0.00023 0.00009 0.00009 -0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00015 0.00009 -0.00021 -0.00012 0.00033 0.00018 -0.00012 0.00029 -0.00025 0.00002 -0.00025 0.00024 0.00021 0.00043 0.00032 -0.00001 -0.00052 -0.00038 -0.00010 -0.00002 0.00012 0.00001 -0.00015 0.00015 0.00001 0.00002 -0.00003 -0.00008 -0.00008 0.00009 0.00018 -0.00001 -0.00010 -0.00002 0.00003 -0.00001 -0.00072 -0.00003 -0.00008 0.00062 0.00092 0.00100 0.00026 0.00034 0.00147 0.00135 0.00147 0.00208 0.00196 0.00207 -0.00119 -0.00077 -0.00085 -0.00111 -0.00070 -0.00078 -0.00065 -0.00087 -0.00047 -0.00055 -0.00014 0.00055 -0.00072 -0.00003 -0.00038 -0.00018 0.00023 0.00043 0.00049 0.00044 -0.00031 -0.00036 0.00246 0.00225 0.00177 0.00155 0.00270 0.00249 -0.00114 -0.00181 -0.00056 -0.00123 -0.00155 -0.00222 2.38071 2.36965 2.43115 2.40364 2.38637 2.63290 2.75270 2.80391 2.97710 2.51172 2.64976 2.63667 2.57124 1.94466 2.61414 1.94670 2.86108 2.89897 2.08339 2.08195 2.07581 2.08376 2.09214 2.17594 2.03962 2.06714 2.21152 1.99250 2.07883 2.12026 2.07064 2.00951 2.19422 2.06701 1.97493 2.24113 1.89172 1.92224 1.80221 1.97866 1.96110 1.89972 2.05617 2.17496 2.05205 2.15422 2.09028 2.03864 2.09066 2.13743 2.05481 1.91147 1.88047 1.92102 1.93153 1.89366 1.92581 2.13349 2.18779 1.96190 3.04245 -0.10955 -0.06478 3.06640 3.11073 -0.05612 -0.06572 3.05062 -0.97171 -3.07376 1.10874 2.20201 0.09997 -2.00072 1.27265 -2.83677 -0.81052 -1.84299 0.33077 2.35703 -3.11476 0.02937 -3.06704 0.10054 -3.10971 0.01730 -0.10224 3.02477 -0.01796 3.12128 -3.00989 0.12935 0.00052 3.14087 -3.12397 0.01639 1.95141 -1.18766 -0.18843 2.95568 -2.35153 0.79259 1.22405 -1.90754 -2.93629 0.21531 -0.74009 2.41151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000030 0.006438 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.596921e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 8 8 9 9 9 10 10 11 11 11 15 15 15 16 13 14 7 7 16 13 14 15 11 12 14 10 12 18 16 22 12 13 17 19 20 21 23 1.2599 1.254 1.2863 1.272 1.2628 1.3933 1.4567 1.4837 1.576 1.3291 1.4022 1.3953 1.3607 1.029 1.3833 1.0301 1.5139 1.534 1.1024 1.1017 1.0985 1.1027 1.1071 -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 = -0.0002|-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 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 13 13 14 3 3 4 12 10 10 12 9 9 16 7 7 7 12 12 13 8 8 9 1 1 6 2 2 6 6 6 6 19 19 20 5 5 10 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 14 15 15 4 11 11 14 12 18 18 16 22 22 12 13 17 13 17 17 9 11 11 6 11 11 6 8 8 19 20 21 20 21 21 10 23 23 124.6695 116.8702 118.4331 126.723 114.1688 119.0891 121.4718 118.6454 115.1199 125.7337 118.4301 113.1693 128.3937 108.3756 110.1118 103.2402 113.3692 112.3922 108.8679 117.8155 124.6174 117.5669 123.4271 119.7728 116.7971 119.7856 122.4645 117.7331 109.5235 107.7477 110.0615 110.6582 108.4994 110.3469 122.241 125.3493 112.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 15 13 13 15 15 13 13 13 14 14 14 3 3 3 4 4 4 14 14 12 12 12 12 18 18 10 10 18 18 9 9 22 22 7 7 13 13 17 17 7 7 12 12 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 12 12 14 14 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 1 11 1 11 2 8 2 8 19 20 21 19 20 21 12 13 17 12 13 17 9 11 2 6 16 22 16 22 8 11 8 11 5 23 5 23 8 9 8 9 8 9 1 6 1 6 1 174.361 -6.2752 -3.7074 175.6564 178.1795 -3.2725 -3.7799 174.7681 -55.7595 -176.1907 63.4421 126.047 5.6158 -114.7514 72.9853 -162.4911 -46.3904 -105.5317 18.9919 135.0926 -178.425 1.7323 -175.7016 5.7919 -178.1653 0.9597 -5.8167 173.3084 -1.0077 178.8463 -172.4671 7.3869 0.0014 179.9335 -178.9723 0.9598 111.6664 -68.1767 -10.8977 169.2592 -134.8876 45.2693 70.1983 -109.19 -168.2047 12.407 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13246 0.85918 0.97628 0.83826 1.20226 1.17996 1.02350 0.29475 0.31613 0.34380 1.13247 0.85918 0.97933 0.82566 1.30178 1.09383 1.01032 0.38881 0.22594 0.32554 1.13260 0.85892 0.98284 0.91221 0.97111 1.09767 1.28196 0.22273 0.31542 0.38948 1.13263 0.85885 0.98946 0.90292 1.12590 1.21187 1.00532 0.30318 0.37418 0.21311 1.13248 0.85922 0.97818 0.83330 1.13302 1.10732 1.15977 0.38169 0.29263 0.30892 1.15929 0.83096 0.83097 0.71220 0.96425 0.97881 1.11870 0.14545 0.08236 0.40598 1.15954 0.83061 0.91303 0.49449 0.98056 0.99939 0.99670 0.14077 0.20972 0.12096 1.15963 0.83043 0.87687 0.72343 1.00943 1.05023 0.90729 0.11923 0.09048 0.26122 1.15932 0.83095 0.83742 0.77463 0.90860 0.95409 1.18108 0.09844 0.12923 0.44006 1.15935 0.83101 0.84602 0.70510 1.03903 0.96314 1.04175 0.31846 0.17590 0.21556 1.17431 0.81382 0.73124 0.71938 0.89641 0.84834 0.87663 0.06327 0.09227 0.17063 1.17445 0.81418 0.77981 0.28800 0.86141 0.90233 0.76649 -0.00673 0.08248 0.12983 1.17443 0.81406 0.78913 0.22035 0.89742 0.85136 0.77339 0.05663 0.05977 0.13790 1.17445 0.81433 0.79487 0.20546 0.85937 0.86441 0.79112 0.19628 0.08940 0.14039 1.17424 0.81440 0.73411 0.70518 0.75262 0.97387 0.96109 0.07665 0.19163 0.21364 1.17459 0.81424 0.80986 0.35890 0.82432 0.87904 0.80224 0.13375 0.14045 0.07922 0.48685 0.19472 0.47373 0.16899 0.50771 0.23309 0.50352 0.23416 0.50417 0.23519 0.48502 0.18286 0.51029 0.29214 1.0548 1.6128 3.9779 4.4201 -83.5604 -103.5092 -93.6619 3.8121 7.3746 0.2437 10.0168 -9.9321 -0.0847 3.8121 7.3746 0.2437 10.6680 -17.8784 -0.7045 32.8139 56.1161 4.5839 -7.9387 1.8553 14.6720 -5.3175 -2319.5423 -1448.7429 -371.9628 32.8746 87.4332 89.3115 14.7755 31.5079 -11.0943 -601.0458 -522.1928 -279.3336 9.1116 8.8410 5.1492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.09469999999993 AuxInfo=1/0/N:15,16,11,12,13,14,10,8,9,6,7,5,1,2,3,4/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1,15.1,16.1/rA:23O1O1O1O1O1NNN2NNCC3C3C3CC3HHHHHHH/rB:;;;;;s3s4;;;s9;s7;s8s9s11;s1s6s11;s2s6s8;s6;s5s10;s11;s9;s15;s15;s15;s10;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683620 0.000000 4.173268 6.093928 0.000000 3.139557 5.113249 2.286790 0.000000 7.389387 7.062573 4.482035 6.284453 0.000000 2.337180 2.347162 4.671222 3.521073 6.861972 0.000000 3.096405 5.092150 1.286344 1.271998 5.189208 3.501238 0.000000 4.158947 2.329458 4.201521 4.030561 4.813397 2.447298 3.505836 0.000000 4.836053 4.632707 2.982149 4.110100 2.725957 4.139439 3.053290 2.303474 0.000000 6.050819 4.791748 4.201383 5.244412 2.317831 4.954559 4.312902 2.650352 1.395285 0.000000 2.420708 4.172757 2.408001 2.459866 5.009458 2.494312 1.575993 2.518850 2.459708 3.747072 0.000000 3.704143 3.530585 3.018372 3.360450 4.084992 2.781061 2.505977 1.329115 1.360733 2.370392 1.513898 0.000000 1.259860 3.638642 3.687047 2.773288 6.450685 1.393278 2.549426 2.904139 3.788113 4.911573 1.534021 2.547048 0.000000 3.681135 1.253969 4.923236 4.101798 6.203200 1.456688 3.928773 1.402230 3.609090 4.049364 2.921884 2.383026 2.524317 0.000000 2.772350 2.795563 5.950873 4.454508 8.339597 1.483740 4.711509 3.794234 5.619926 6.384287 3.851431 4.263120 2.451814 2.526184 0.000000 7.216824 6.144873 4.787094 6.215298 1.262844 6.304713 5.214895 4.033285 2.387111 1.383342 4.845365 3.624009 6.144320 5.432577 7.749038 0.000000 2.632095 5.061271 2.517602 3.172398 4.929186 3.303916 2.120136 3.322559 2.708392 4.061427 1.102434 2.186052 2.159255 3.814023 4.552809 4.975868 0.000000 5.085253 5.586640 2.495480 4.159586 2.333999 4.822495 2.977494 3.269969 1.029015 2.055408 2.713532 2.132128 4.207009 4.499927 6.297181 2.509266 2.665801 0.000000 2.717466 3.590793 5.944239 4.138501 8.848031 2.123181 4.663029 4.469908 6.131196 6.997150 4.135280 4.780565 2.707251 3.280884 1.101732 8.338645 4.858347 6.709793 0.000000 3.844208 2.267067 6.666610 5.157248 8.683147 2.098030 5.444542 3.922139 6.015592 6.570622 4.589160 4.689291 3.350835 2.525652 1.098461 7.953842 5.375663 6.805495 1.809513 0.000000 2.782111 3.514207 6.448854 5.142950 8.750813 2.130682 5.260748 4.381992 6.061679 6.870969 4.224602 4.746495 2.770376 3.218014 1.102669 8.209215 4.697022 6.694353 1.789028 1.806875 0.000000 6.092093 4.031742 4.806440 5.439509 3.284799 4.628748 4.669625 2.188638 2.034436 1.030102 3.972558 2.465384 4.876552 3.498056 5.968146 2.178245 4.465354 2.919511 6.651360 5.996959 6.500234 0.000000 8.114096 6.465052 5.823742 7.114325 2.106729 6.977246 6.189603 4.584588 3.341291 2.075353 5.782898 4.445056 6.986057 5.939152 8.370234 1.107127 5.984378 3.597124 9.013940 8.448270 8.854280 2.454748 0.000000 0.7915244 0.3744589 0.2793300 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 32235 LenC2= 5508 LenP2D= 18699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.52D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -881.022775105382 -880.887282649204 0.135492456178 -877.754575233769 3.132707415436 -880.708066674988 -2.953491441219 -881.504092246528 -0.796025571540 -881.508104216192 -0.004011969664 -881.540366725516 -0.032262509324 -881.541589432918 -0.001222707402 -881.543208474443 -0.001619041525 -881.543394734495 -0.000186260052 -881.543474538358 -0.000079803863 -881.543495894845 -0.000021356487 -881.543506746537 -0.000010851692 -881.543508863852 -0.000002117315 -881.543590343327 -0.000081479475 -881.543590495646 -0.000000152319 -881.543590440694 0.000000054952 -881.543590559590 -0.000000118896 -881.543590585754 -0.000000026163 -881.543590589048 -0.000000003295 -881.543590589249 -0.000000000201 -881.543590589266 -0.000000000017 -881.543590589286 -0.000000000020 -881.543590589 23 8.787673878951e+02 -4.369420979295e+03 1.456969454622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.14985668e-01 6.34540781e-01 1.56501500e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.051873456 -0.050694001 0.014328310 -0.017085230 0.066174741 -0.024755994 0.084536954 -0.055270663 0.022574822 -0.057089647 -0.008590623 -0.089648181 -0.005734810 -0.041877492 -0.052047409 -0.005351968 0.002317269 -0.001820927 -0.021813749 0.049903651 0.056655991 0.003655906 0.005597978 0.001435888 -0.004845651 -0.014522112 -0.020044904 0.003427537 0.025171897 0.001518274 -0.007985072 0.010120283 0.031451725 0.006350728 -0.001415156 0.006517070 0.050767506 0.048622292 -0.014220969 0.019668346 -0.071116175 0.024896759 -0.003422776 0.003210430 0.001972735 -0.004330998 0.023594463 0.055745759 0.001600829 0.003685683 -0.019039651 -0.007935393 0.007997779 0.007079758 0.000737602 -0.000403172 0.000205840 0.004199501 -0.003295559 -0.000757748 0.004705651 -0.000949605 -0.001091243 0.006269627 -0.004986520 -0.002653423 0.001548562 0.006724610 0.001697518 0.089648181 0.029917480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.583758947674 -881.583850753441 -0.000091805767 -881.583822374202 0.000028379239 -881.583850818137 -0.000028443935 -881.583852236322 -0.000001418185 -881.583922244972 -0.000070008651 -881.583922446689 -0.000000201716 -881.583922327995 0.000000118694 -881.583922503117 -0.000000175122 -881.583922519768 -0.000000016651 -881.583922525582 -0.000000005814 -881.583922526014 -0.000000000432 -881.583922526053 -0.000000000038 -881.583922526062 -0.000000000009 -881.583922526 14 8.780261234750e+02 -4.315281253580e+03 1.430151414624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 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 -18.854217 -18.850211 -18.789380 -18.784706 -18.779190 -14.255086 -14.131839 -14.113395 -14.089177 -14.044096 -10.066468 -10.057642 -10.056497 -10.041748 -10.029714 -9.945752 -1.161577 -1.032456 -1.014358 -1.010029 -0.993900 -0.975551 -0.915108 -0.882462 -0.830511 -0.794024 -0.690662 -0.670153 -0.650895 -0.625267 -0.607798 -0.569659 -0.548269 -0.531723 -0.521147 -0.515234 -0.491199 -0.478202 -0.473912 -0.458151 -0.449038 -0.433267 -0.402947 -0.399510 -0.399148 -0.394196 -0.374420 -0.369908 -0.364965 -0.317526 -0.312518 -0.294218 -0.289681 -0.278999 -0.266229 -0.265359 -0.254598 -0.245974 -0.239844 -0.169797 -0.137611 -0.083525 -0.059338 -0.028168 0.011816 0.028078 0.046548 0.054727 0.066504 0.083253 0.087171 0.095571 0.102083 0.108200 0.127080 0.137141 0.157693 0.164622 0.166978 0.176933 0.178450 0.188739 0.213119 0.224087 0.227441 0.235893 0.246274 0.250837 0.264321 0.269057 0.281056 0.302967 0.321251 0.323944 0.331360 0.349166 0.351780 0.362251 0.371636 0.380800 0.387785 0.423265 0.429567 0.439424 0.450657 0.462113 0.469349 0.476219 0.490592 0.502775 0.510263 0.546758 0.559164 0.572828 0.579817 0.581516 0.612832 0.626859 0.647750 0.653021 0.695134 0.703349 0.707788 0.720530 0.737176 0.752545 0.757239 0.769268 0.776209 0.802530 0.806422 0.828377 0.850524 0.859577 0.877245 0.910125 0.926393 0.929625 0.951946 0.973885 0.991089 1.020130 1.058489 1.074689 1.103667 1.141489 1.195668 1.211347 1.247490 1.307462 1.350132 1.380676 1.444118 1.553027 1.568602 1.634565 1.662267 1.689962 22.311834 22.346450 22.386236 22.447900 22.534308 22.577108 31.214945 31.348809 31.418244 31.444427 31.497482 41.406254 41.462159 41.488717 41.506383 41.521250 29.116219 29.116536 29.116885 29.118342 29.116998 22.047920 22.044670 22.045528 22.045086 22.044760 15.958987 15.956325 15.955867 15.957953 15.953825 15.957043 2.528867 2.057792 2.446678 2.708816 2.595362 2.529818 2.238270 2.181788 2.056733 1.901224 1.633150 2.047990 1.760725 1.873864 2.058974 1.696114 1.570485 2.252712 1.564421 1.758822 1.807925 2.270091 1.760546 1.463556 1.364618 1.605854 2.223418 1.580026 2.160949 2.371876 1.469656 1.470104 1.746721 2.452969 2.102004 2.271056 2.514656 1.973904 2.409849 2.082414 2.330712 2.487884 2.076728 2.794072 2.255041 2.188086 2.249006 2.478121 2.210176 2.473913 2.322789 1.825308 1.887078 1.846302 2.045122 1.798480 2.013856 2.237285 2.124960 2.341113 0.986189 1.504034 1.404877 1.972724 1.754936 1.716821 2.242169 2.036952 1.498353 1.402696 1.557252 2.154407 2.643063 1.966821 1.986819 2.024606 1.747111 1.819012 2.034666 1.510830 2.055840 1.789795 2.139952 2.558376 2.058193 2.331159 2.645918 2.601373 3.359702 2.938931 2.916438 2.652098 2.761835 2.355783 2.416457 2.192208 2.288307 2.319267 2.150800 2.335644 2.527867 2.279695 2.702852 2.365053 2.570184 2.489245 2.547707 2.592957 2.440842 2.568397 2.680674 2.634913 2.605626 2.688993 2.704029 2.776166 2.759084 2.620407 2.708175 2.690060 2.759894 2.848707 2.683047 2.888196 2.945975 2.756304 2.552731 2.626350 2.720936 2.787479 2.922699 3.455745 3.576200 3.154989 3.977860 3.894476 4.113481 4.920230 4.930851 5.125448 5.281252 5.242429 57.405019 57.399176 57.405045 57.400978 57.392749 57.387549 80.071804 80.088053 80.056524 80.074617 80.072450 105.849875 105.850397 105.840203 105.845780 105.842164 8.780261234750D+02 PT3597.600S 2018-02-26T18:01:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N N N N C C C C C C H H H H H H H -0.166587 -0.142873 -0.164937 -0.117414 -0.186516 -0.228960 0.154239 -0.028244 -0.313817 -0.295326 -0.386307 0.207746 0.225550 0.069909 -0.597429 -0.016605 0.318423 0.357280 0.259201 0.262317 0.260642 0.332127 0.197579 0.00000 -14.25509 -14.13184 -14.11340 -14.08918 -14.04410 -10.06647 -10.05764 -10.05650 -10.04175 -10.02971 -9.94575 -1.16158 -1.03246 -1.01436 -1.01003 -0.99390 -0.97555 -0.91511 -0.88246 -0.83051 -0.79402 -0.69066 -0.67015 -0.65090 -0.62527 -0.60780 -0.56966 -0.54827 -0.53172 -0.52115 -0.51523 -0.49120 -0.47820 -0.47391 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13256 0.85910 0.97979 0.86342 1.20001 1.15762 1.00597 0.32750 0.32681 0.34783 1.13255 0.85913 0.98069 0.85168 1.29723 1.06319 1.00769 0.40240 0.25055 0.35125 1.13278 0.85879 0.99380 0.93257 0.92748 1.06929 1.28471 0.22663 0.33466 0.42220 1.13280 0.85874 0.99957 0.92849 1.06839 1.18049 1.02649 0.28797 0.38703 0.26847 1.13256 0.85918 0.97823 0.86070 1.26881 1.07467 1.02140 0.43568 0.24971 0.37785 1.15928 0.83095 0.83212 0.70726 0.97166 0.97881 1.11403 0.13817 0.07887 0.40026 1.15976 0.83051 0.91195 0.57541 0.94405 0.96672 0.97251 0.10237 0.22775 0.16546 1.15960 0.83048 0.87134 0.73814 1.00319 1.02809 0.94552 0.15468 0.09598 0.30934 1.15911 0.83113 0.82999 0.73428 0.95853 0.97086 1.17548 0.09077 0.13562 0.41285 1.15920 0.83116 0.84265 0.67108 0.95931 0.94897 1.18344 0.07776 0.14367 0.43721 1.17434 0.81381 0.73539 0.70877 0.91420 0.85602 0.84316 0.08065 0.09061 0.13943 1.17432 0.81428 0.77215 0.24342 0.85514 0.90494 0.81294 -0.03997 0.00898 0.15402 1.17447 0.81411 0.78761 0.23507 0.88309 0.84519 0.77545 0.04432 0.05377 0.15385 1.17449 0.81436 0.79450 0.20341 0.85676 0.85159 0.78355 0.20105 0.08775 0.15640 1.17424 0.81436 0.73678 0.70403 0.73625 0.98488 0.97141 0.06031 0.19944 0.21154 1.17453 0.81438 0.80219 0.34315 0.85043 0.92192 0.74598 0.09660 0.10474 0.16192 0.50010 0.17070 0.46435 0.15006 0.50727 0.23161 0.50339 0.22308 0.50766 0.23961 0.46579 0.14525 0.50699 0.29325 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 O O O O O N N N N N C C C C C C H H H H H H H -0.200612 -0.196353 -0.182912 -0.138451 -0.258793 -0.211401 0.143514 -0.136367 -0.298610 -0.254441 -0.356395 0.299770 0.233088 0.076135 -0.593226 -0.015830 0.329193 0.385590 0.261114 0.273530 0.252730 0.388966 0.199760 0.00000 2.95448986e-01 8.44738676e-01 7.27310627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7510 2.1471 1.8486 2.9311 -97.6361 -105.9687 -93.4307 8.5313 -2.1642 -0.2052 1.3757 -6.9569 5.5811 8.5313 -2.1642 -0.2052 -74.5820 -21.6827 -6.6718 39.8448 77.1767 -26.0988 1.5768 1.3630 12.9352 -8.7503 -3346.1784 -1455.5740 -299.5849 171.2003 -122.9221 118.9908 -48.7939 -62.9105 -62.5446 -713.9952 -588.9980 -286.6730 20.3420 -17.3093 -4.2659 0 -881.5839225 8.458E-9 6.037E-5 1.0228263,-5.1722525,4.1494262,6.3428172,-1.6090092,-0.1525295 C01 [X(C6H7N5O5)] 0.295449 0.8447387 0.7273106 @ 0.000035544 0.000033300 0.000019793 -0.000004384 0.000004444 -0.000011143 0.000120421 -0.000057539 0.000009921 0.000092496 -0.000016723 0.000059403 -0.000022764 0.000023461 0.000013065 0.000028132 0.000051938 -0.000020586 -0.000240636 0.000209935 0.000072176 -0.000051131 0.000050913 -0.000006735 -0.000023495 0.000035572 0.000022494 0.000048886 0.000029002 -0.000027073 0.000031207 -0.000180331 -0.000182129 0.000075466 -0.000085981 0.000031767 -0.000050650 -0.000004049 -0.000040836 0.000011276 -0.000024140 0.000030916 -0.000026444 -0.000028966 0.000015984 0.000025060 -0.000028113 -0.000022305 -0.000003845 0.000020384 0.000016758 -0.000004224 -0.000028616 0.000004810 0.000003049 -0.000009532 0.000002493 0.000009765 0.000002849 -0.000007807 -0.000002762 -0.000004734 -0.000007686 -0.000038760 0.000006779 0.000008055 -0.000012205 0.000000145 0.000018664 222.09469999999993 AuxInfo=1/0/N:15,16,11,12,13,14,10,8,9,6,7,5,1,2,3,4/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1,15.1,16.1/rA:23O1O1O1O1O1NNN2NNCC3C3C3CC3HHHHHHH/rB:;;;;;s3s4;;;s9;s7;s8s9s11;s1s6s11;s2s6s8;s6;s5s10;s11;s9;s15;s15;s15;s10;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000264586 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H7N5O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.09469999999993 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,10,8,9,6,7,5,1,2,3,4/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1,15.1,16.1/rA:23O1O1O1O1O1NNN2NNCC3C3C3CC3HHHHHHH/rB:;;;;;s3s4;;;s9;s7;s8s9s11;s1s6s11;s2s6s8;s6;s5s10;s11;s9;s15;s15;s15;s10;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30051.inp" -scrdir="/scratch/" chk=000264586-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000063 0.018303 0.005405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.510370e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.5197260787 174 412 174 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.09469999999993 AuxInfo=1/0/N:15,16,11,12,13,14,10,8,9,6,7,5,1,2,3,4/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1,15.1,16.1/rA:23O1O1O1O1O1NNN2NNCC3C3C3CC3HHHHHHH/rB:;;;;;s3s4;;;s9;s7;s8s9s11;s1s6s11;s2s6s8;s6;s5s10;s11;s9;s15;s15;s15;s10;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683620 0.000000 4.173269 6.093928 0.000000 3.139557 5.113249 2.286790 0.000000 7.389387 7.062573 4.482035 6.284454 0.000000 2.337180 2.347163 4.671222 3.521073 6.861973 0.000000 3.096405 5.092151 1.286344 1.271998 5.189209 3.501238 0.000000 4.158947 2.329458 4.201522 4.030562 4.813398 2.447298 3.505837 0.000000 4.836054 4.632706 2.982150 4.110101 2.725957 4.139440 3.053291 2.303474 0.000000 6.050820 4.791747 4.201383 5.244413 2.317831 4.954560 4.312903 2.650353 1.395285 0.000000 2.420708 4.172757 2.408001 2.459866 5.009458 2.494312 1.575993 2.518851 2.459708 3.747073 0.000000 3.704143 3.530586 3.018372 3.360450 4.084992 2.781062 2.505977 1.329115 1.360733 2.370392 1.513898 0.000000 1.259860 3.638643 3.687046 2.773288 6.450685 1.393278 2.549426 2.904139 3.788113 4.911573 1.534021 2.547048 0.000000 3.681135 1.253970 4.923236 4.101798 6.203201 1.456689 3.928773 1.402230 3.609090 4.049364 2.921884 2.383027 2.524317 0.000000 2.772349 2.795563 5.950873 4.454509 8.339598 1.483740 4.711509 3.794234 5.619926 6.384287 3.851431 4.263120 2.451814 2.526183 0.000000 7.216824 6.144873 4.787095 6.215298 1.262844 6.304713 5.214896 4.033285 2.387111 1.383342 4.845365 3.624009 6.144320 5.432577 7.749038 0.000000 2.632095 5.061272 2.517602 3.172399 4.929187 3.303915 2.120136 3.322559 2.708393 4.061428 1.102433 2.186052 2.159254 3.814023 4.552809 4.975868 0.000000 5.085254 5.586640 2.495480 4.159586 2.334000 4.822495 2.977495 3.269970 1.029015 2.055408 2.713532 2.132128 4.207009 4.499927 6.297181 2.509266 2.665802 0.000000 2.717466 3.590793 5.944239 4.138501 8.848031 2.123181 4.663029 4.469907 6.131196 6.997150 4.135280 4.780565 2.707251 3.280884 1.101732 8.338645 4.858347 6.709793 0.000000 3.844208 2.267068 6.666611 5.157249 8.683148 2.098030 5.444542 3.922139 6.015593 6.570622 4.589161 4.689292 3.350836 2.525653 1.098461 7.953843 5.375663 6.805496 1.809512 0.000000 2.782111 3.514208 6.448854 5.142950 8.750813 2.130682 5.260748 4.381992 6.061679 6.870970 4.224603 4.746495 2.770377 3.218015 1.102669 8.209216 4.697022 6.694353 1.789028 1.806876 0.000000 6.092093 4.031742 4.806440 5.439510 3.284800 4.628748 4.669626 2.188638 2.034436 1.030102 3.972559 2.465384 4.876552 3.498056 5.968146 2.178245 4.465355 2.919511 6.651359 5.996960 6.500235 0.000000 8.114097 6.465052 5.823742 7.114325 2.106729 6.977246 6.189604 4.584589 3.341291 2.075353 5.782898 4.445056 6.986057 5.939152 8.370234 1.107128 5.984379 3.597124 9.013940 8.448271 8.854281 2.454748 0.000000 C6H7N5O5 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 0 222.09469999999993 AuxInfo=1/0/N:15,16,11,12,13,14,10,8,9,6,7,5,1,2,3,4/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1,15.1,16.1/rA:23O1O1O1O1O1NNN2NNCC3C3C3CC3HHHHHHH/rB:;;;;;s3s4;;;s9;s7;s8s9s11;s1s6s11;s2s6s8;s6;s5s10;s11;s9;s15;s15;s15;s10;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7915243 0.3744589 0.2793299 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= 6105 NPrTT= 32235 LenC2= 5508 LenP2D= 18699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.52D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -880.991828285480 -880.826425435666 0.165402849815 -878.651806143332 2.174619292334 -880.537574144300 -1.885768000968 -881.289956587238 -0.752382442938 -881.152693651342 0.137262935896 -881.459302509473 -0.306608858131 -881.539222574285 -0.079920064812 -881.575668232638 -0.036445658353 -881.583070144556 -0.007401911918 -881.583817055018 -0.000746910461 -881.583903285962 -0.000086230944 -881.583916767744 -0.000013481783 -881.583919041808 -0.000002274064 -881.583911603430 0.000007438378 -881.583910414497 0.000001188933 -881.583911773791 -0.000001359294 -881.583911717943 0.000000055848 -881.583911842608 -0.000000124665 -881.583911850958 -0.000000008350 -881.583911851546 -0.000000000588 -881.583911851604 -0.000000000058 -881.583911851609 -0.000000000005 -881.583911851593 0.000000000016 -881.583911852 24 8.780262174750e+02 -4.315281365784e+03 1.430151510379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594603. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.42D-15 1.39D-09 XBig12= 6.26D+02 1.78D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 6.68D+02 9.67D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 1.40D+00 1.30D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 1.52D-03 3.63D-03. 64 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 5.65D-07 5.51D-05. 16 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 3.33D-11 7.38D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 7.66D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.980 9.683 130.772 -6.914 -12.723 71.921 414.210 71.050 311.720 -54.010 -64.951 146.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1146.100S 2018-02-26T18:06:39.000+01:00 -18.85421 -18.85021 -18.78937 -18.78470 -18.77919 -14.25509 -14.13184 -14.11339 -14.08918 -14.04409 -10.06646 -10.05764 -10.05649 -10.04174 -10.02972 -9.94575 -1.16158 -1.03245 -1.01436 -1.01003 -0.99390 -0.97555 -0.91511 -0.88246 -0.83051 -0.79403 -0.69066 -0.67015 -0.65089 -0.62527 -0.60780 -0.56966 -0.54827 -0.53172 -0.52115 -0.51523 -0.49120 -0.47820 -0.47391 -0.45815 -0.44904 -0.43327 -0.40294 -0.39951 -0.39915 -0.39419 -0.37442 -0.36991 -0.36496 -0.31752 -0.31251 -0.29422 -0.28968 -0.27899 -0.26623 -0.26536 -0.25459 -0.24597 -0.23984 -0.16980 -0.13760 -0.08352 -0.05933 -0.02816 0.01182 0.02808 0.04655 0.05473 0.06651 0.08327 0.08718 0.09557 0.10209 0.10821 0.12709 0.13715 0.15771 0.16464 0.16699 0.17693 0.17846 0.18877 0.21313 0.22410 0.22745 0.23593 0.24632 0.25086 0.26433 0.26906 0.28107 0.30298 0.32125 0.32396 0.33136 0.34917 0.35180 0.36228 0.37166 0.38082 0.38785 0.42327 0.42958 0.43944 0.45066 0.46210 0.46935 0.47622 0.49061 0.50277 0.51027 0.54674 0.55917 0.57284 0.57983 0.58150 0.61285 0.62684 0.64775 0.65301 0.69514 0.70335 0.70778 0.72052 0.73717 0.75255 0.75725 0.76927 0.77623 0.80254 0.80643 0.82838 0.85055 0.85959 0.87723 0.91012 0.92639 0.92961 0.95196 0.97387 0.99108 1.02013 1.05849 1.07469 1.10368 1.14150 1.19568 1.21136 1.24750 1.30749 1.35015 1.38073 1.44413 1.55303 1.56860 1.63457 1.66226 1.68995 22.31184 22.34645 22.38624 22.44790 22.53431 22.57711 31.21494 31.34881 31.41825 31.44443 31.49749 41.40626 41.46216 41.48872 41.50639 41.52126 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 O O O O O N N N N N C C C C C C H H H H H H H -0.200640 -0.196357 -0.182911 -0.138450 -0.258823 -0.211461 0.143496 -0.136462 -0.298684 -0.254440 -0.356483 0.300043 0.233195 0.076171 -0.593215 -0.015775 0.329166 0.385576 0.261104 0.273528 0.252724 0.388947 0.199753 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 O O O O N N N N N C C C C C C -0.200640 -0.196357 -0.182911 -0.138450 -0.258823 -0.211461 0.143496 -0.136462 0.086891 0.134507 -0.027317 0.300043 0.233195 0.076171 0.194141 0.183978 0.00000 2.99834949e-01 -9.25989221e-01 -6.18498958e-01 1.95980162e+02 9.68325506e+00 1.30772058e+02 -6.91403535e+00 -1.27230082e+01 7.19210761e+01 -7.0814 -3.6102 -2.4901 -0.0006 -0.0005 0.0002 28.4088 57.4044 58.7909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4034 57.4041 58.7894 81.9011 90.0870 106.2677 121.9706 157.3464 184.8949 199.2546 225.7732 274.3600 322.2901 333.4087 353.7820 389.5820 408.1515 469.1131 498.8298 532.7525 568.9905 607.3604 635.8845 651.0757 668.3585 720.1125 726.4105 739.6230 774.1453 823.1821 837.0836 934.1085 944.4684 980.7550 1020.6265 1095.9086 1128.3756 1143.4435 1167.1798 1192.7684 1230.3738 1243.8088 1248.3270 1292.0221 1334.7232 1349.8400 1417.9392 1429.8852 1442.4036 1473.1975 1477.3956 1524.7952 1574.5521 1598.4548 1621.4863 1643.3480 3016.6087 3023.1804 3074.3625 3108.7904 3152.0884 3441.0113 3469.8419 10.8523 12.8683 7.8000 6.7627 4.9582 1.1375 5.1086 9.2283 6.1130 10.4739 7.0250 5.1798 3.6344 9.7309 6.6805 7.9667 4.1055 10.3761 9.6782 9.3687 7.7677 6.1177 4.0462 1.3106 1.1832 9.2714 7.2093 7.0567 7.6159 8.3098 6.7140 1.5511 2.8638 4.6574 2.7722 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