Gaussian 09 GINC-KIMIK2035 CBGUSER 000100928 EM64L-G09RevD.01 25-Jul-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 186.10059999999993 0 1 AuxInfo=1/0/N:14,12,13,7,11,9,10,6,8,5,3,1,2,4/E:(2,3)(6,7)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1/rA:25OOOO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s4s5s6;s1s6;s2s6;s3s7;s9;s10;s12s13;s7;s7;s5;s11;s11;s12;s13;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24066.inp" -scrdir="/scratch/" chk=000100928.chk nprocshared=4 mem=7GB #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 000100928 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 9 10 11 11 12 12 13 13 14 9 23 10 24 11 25 8 7 8 17 8 9 10 11 15 16 12 13 18 19 14 20 14 21 22 1.3629 0.9708 1.3629 0.9726 1.4216 0.9725 1.2417 1.4453 1.3978 1.0162 1.4584 1.395 1.3949 1.5203 1.0948 1.0944 1.3949 1.3949 1.0937 1.0947 1.3948 1.0866 1.3949 1.0867 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 7 7 8 8 8 9 5 5 5 11 11 15 4 4 5 1 1 6 2 2 6 3 3 3 7 7 18 9 9 14 10 10 14 12 12 13 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 23 24 25 8 17 17 9 10 10 11 15 16 15 16 16 5 6 6 6 12 12 6 13 13 7 18 19 18 19 19 14 20 20 14 21 21 13 22 22 110.5787 109.0829 107.4475 123.4123 117.8082 118.7792 119.9728 120.0347 119.9925 110.6731 106.5649 109.5663 110.4965 110.4575 108.9916 122.806 120.3351 116.8495 120.9555 119.0444 120.0 120.9284 119.0735 119.9981 108.748 108.2809 108.5539 110.5833 111.9338 108.6528 120.0071 120.3763 119.6166 120.0078 120.8067 119.1855 119.9945 119.9966 120.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 24 24 25 25 25 8 8 8 17 17 17 7 7 17 17 9 9 10 10 8 8 10 10 8 8 9 9 5 5 5 15 15 15 16 16 16 1 1 6 6 2 2 6 6 9 9 20 20 10 10 21 21 1 1 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 9 9 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 12 6 13 7 18 19 11 15 16 11 15 16 4 6 4 6 4 5 4 5 1 12 1 12 2 13 2 13 3 18 19 3 18 19 3 18 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22 0.779 -179.216 -179.9866 0.0328 60.8198 -178.973 -61.1866 -89.9943 149.8278 32.0498 90.2152 -29.9628 -147.7407 -0.0013 -178.8899 179.7874 0.8988 91.0829 -89.9994 -88.8725 90.0452 0.048 -179.957 -179.9965 -0.0016 -0.0314 179.949 -179.9868 -0.0064 -60.7471 -179.5179 59.1816 57.0517 -61.7191 176.9804 177.7326 58.9619 -62.3386 179.9993 -0.0071 0.0042 179.9978 179.9925 -0.0158 0.0117 -179.9966 0.0011 179.9929 -179.9925 -0.0007 -0.009 179.9991 179.9991 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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= 5671 NPrTT= 29247 LenC2= 5245 LenP2D= 17963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.02D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00643 0.00834 0.01085 0.01375 0.01667 0.01902 0.02026 0.02053 0.02156 0.02157 0.02157 0.02160 0.02195 0.02370 0.02508 0.03704 0.04422 0.05215 0.05634 0.06058 0.06594 0.09487 0.11592 0.12849 0.13934 0.15901 0.15937 0.15992 0.16013 0.16030 0.16545 0.19566 0.21229 0.21853 0.22169 0.22724 0.23489 0.24246 0.24601 0.25127 0.29511 0.30648 0.33600 0.34257 0.34273 0.34345 0.34431 0.35210 0.35249 0.35279 0.38759 0.39225 0.41665 0.42330 0.43533 0.45111 0.45288 0.46105 0.46647 0.47083 0.47695 0.50421 0.52716 0.52850 0.53928 0.58377 0.86204 1.31333 RFO step: Lambda=-7.93976094D-07. 1 2 3 0.00189731 0.00000158 0.00000000 0.00000425 0.00000410 0.00000410 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.58959 1.98273 2.68028 1.86619 2.77782 1.87287 2.46346 2.78548 2.58848 1.94187 2.81228 2.73248 2.69579 2.91581 2.08646 2.08841 2.68356 2.65774 2.08335 2.09331 2.65009 2.06491 2.67859 2.07252 2.06932 1.85959 1.93879 1.88978 2.12307 2.11407 2.04493 2.05339 2.18588 2.04392 1.96232 1.88041 1.90179 1.90849 1.90319 1.90697 2.09040 2.09524 2.09754 2.11740 2.05961 2.10618 2.05066 2.09662 2.13590 1.95434 1.83298 1.94656 1.91096 1.91492 1.90174 2.09223 2.06131 2.12964 2.07591 2.10441 2.10287 2.11223 2.08907 2.08188 -0.00107 3.13981 3.11978 -0.02453 1.17427 -3.03655 -0.97925 -1.45886 2.72020 0.65312 1.73491 -0.36921 -2.43629 0.02111 -3.11581 3.11250 -0.02442 -0.00835 3.12856 3.13725 -0.00902 0.00364 -3.13722 3.14155 0.00070 -0.00748 3.13690 3.13810 -0.00070 -1.09800 -3.12362 1.07324 0.98987 -1.03575 -3.12208 3.07401 1.04839 -1.03794 -3.14053 0.00016 0.00035 3.14104 -3.13907 0.00165 -0.00034 3.14038 -0.00144 3.14105 3.14109 0.00040 0.00144 -3.14105 -3.13928 0.00142 0.00008 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00007 -0.00030 0.00003 -0.00009 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00040 -0.00003 -0.00001 -0.00004 0.00001 0.00002 -0.00013 0.00004 0.00010 -0.00004 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00021 -0.00022 0.00001 0.00001 0.00005 -0.00006 -0.00006 0.00010 -0.00004 -0.00006 0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00002 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00006 0.00000 0.00005 -0.00001 0.00001 0.00008 -0.00001 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 0.00005 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00041 -0.00006 -0.00001 -0.00005 0.00000 -0.00012 0.00006 0.00023 0.00002 -0.00004 -0.00012 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00010 0.00000 0.00007 0.00010 0.00003 0.00000 0.00003 -0.00001 0.00089 -0.00007 -0.00009 -0.00005 -0.00010 0.00003 0.00005 -0.00011 0.00006 -0.00018 0.00011 0.00000 -0.00002 0.00007 0.00003 0.00020 0.00012 -0.00031 0.00001 0.00001 -0.00003 -0.00006 0.00007 -0.00001 -0.00003 -0.00013 0.00013 0.00004 0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00004 -0.00067 -0.00118 -0.00106 -0.00125 -0.00063 -0.00068 -0.00072 -0.00077 -0.00071 -0.00080 0.00018 0.00025 0.00015 0.00145 0.00061 0.00053 -0.00032 0.00179 0.00264 0.00198 0.00283 -0.00084 -0.00031 -0.00101 -0.00049 0.00021 0.00041 0.00040 0.00060 -0.00006 0.00009 0.00008 -0.00006 0.00010 0.00009 0.00001 0.00016 0.00016 0.00065 0.00050 0.00013 -0.00001 -0.00014 -0.00011 -0.00034 -0.00031 0.00014 -0.00001 0.00029 0.00014 -0.00005 0.00010 -0.00008 0.00007 -0.00017 0.00041 0.00007 -0.00001 0.00005 -0.00004 0.00009 -0.00006 -0.00012 -0.00004 -0.00047 0.00012 -0.00010 -0.00003 -0.00002 -0.00002 0.00001 -0.00010 0.00001 -0.00004 -0.00009 -0.00002 0.00011 -0.00005 -0.00002 0.00023 -0.00006 0.00011 -0.00018 0.00012 0.00000 -0.00017 0.00007 0.00010 0.00000 -0.00010 -0.00006 -0.00008 0.00020 0.00004 0.00015 -0.00043 0.00028 0.00002 0.00005 -0.00007 0.00002 0.00006 -0.00009 -0.00021 0.00027 -0.00012 0.00031 -0.00011 -0.00011 -0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00001 0.00000 -0.00004 0.00005 -0.00011 0.00040 0.00238 0.00306 0.00259 0.00302 0.00299 -0.00082 -0.00065 -0.00061 0.00042 0.00059 0.00063 0.00111 -0.00011 -0.00008 -0.00130 -0.00013 0.00110 -0.00061 0.00062 0.00009 -0.00044 0.00052 0.00000 0.00067 -0.00003 0.00020 -0.00050 -0.00038 -0.00078 -0.00077 -0.00056 -0.00096 -0.00095 -0.00044 -0.00084 -0.00083 -0.00017 -0.00022 0.00034 0.00029 -0.00007 -0.00031 0.00065 0.00041 -0.00020 -0.00012 -0.00014 -0.00006 -0.00029 -0.00036 -0.00005 -0.00013 -0.00008 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00011 -0.00002 -0.00051 0.00000 -0.00012 -0.00003 0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00011 -0.00001 -0.00002 0.00113 -0.00012 0.00002 -0.00020 0.00004 0.00006 -0.00012 -0.00004 0.00016 -0.00018 0.00001 -0.00007 -0.00011 0.00027 0.00007 0.00035 -0.00031 -0.00003 0.00003 0.00006 -0.00009 -0.00003 0.00013 -0.00010 -0.00024 0.00014 0.00001 0.00035 -0.00011 -0.00013 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00000 -0.00004 -0.00005 0.00009 -0.00078 -0.00078 0.00132 0.00181 0.00196 0.00234 0.00227 -0.00159 -0.00136 -0.00141 0.00060 0.00083 0.00078 0.00256 0.00049 0.00045 -0.00162 0.00166 0.00373 0.00137 0.00345 -0.00075 -0.00075 -0.00049 -0.00049 0.00089 0.00038 0.00060 0.00010 -0.00044 -0.00069 -0.00069 -0.00061 -0.00086 -0.00085 -0.00043 -0.00068 -0.00067 0.00048 0.00028 0.00048 0.00027 -0.00021 -0.00041 0.00031 0.00011 -0.00006 -0.00013 0.00015 0.00008 -0.00033 -0.00026 -0.00013 -0.00006 2.58951 1.98273 2.68029 1.86618 2.77781 1.87283 2.46344 2.78548 2.58860 1.94185 2.81176 2.73248 2.69567 2.91579 2.08649 2.08837 2.68354 2.65774 2.08336 2.09334 2.65010 2.06492 2.67870 2.07251 2.06930 1.86071 1.93867 1.88980 2.12287 2.11411 2.04499 2.05327 2.18583 2.04408 1.96215 1.88042 1.90173 1.90838 1.90346 1.90705 2.09075 2.09493 2.09751 2.11743 2.05967 2.10609 2.05063 2.09676 2.13580 1.95410 1.83312 1.94657 1.91131 1.91482 1.90161 2.09227 2.06132 2.12960 2.07594 2.10438 2.10287 2.11220 2.08902 2.08197 -0.00184 3.13903 3.12110 -0.02272 1.17622 -3.03421 -0.97698 -1.46046 2.71884 0.65170 1.73551 -0.36838 -2.43551 0.02367 -3.11532 3.11295 -0.02604 -0.00669 3.13229 3.13862 -0.00558 0.00288 -3.13797 3.14106 0.00021 -0.00660 3.13728 3.13870 -0.00061 -1.09844 -3.12431 1.07256 0.98926 -1.03662 -3.12293 3.07358 1.04770 -1.03861 -3.14005 0.00044 0.00082 3.14131 -3.13928 0.00123 -0.00003 3.14048 -0.00150 3.14092 3.14124 0.00048 0.00111 -3.14131 -3.13941 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000063 0.006949 0.001897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.824808e-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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 9 10 11 11 12 12 13 13 14 9 23 10 24 11 25 8 7 8 17 8 9 10 11 15 16 12 13 18 19 14 20 14 21 22 1.3704 1.0492 1.4183 0.9875 1.47 0.9911 1.3036 1.474 1.3698 1.0276 1.4882 1.446 1.4266 1.543 1.1041 1.1051 1.4201 1.4064 1.1025 1.1077 1.4024 1.0927 1.4174 1.0967 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 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 9 10 11 7 7 8 8 8 9 5 5 5 11 11 15 4 4 5 1 1 6 2 2 6 3 3 3 7 7 18 9 9 14 10 10 14 12 12 13 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 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= 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 D53 23 23 24 24 25 25 25 8 8 8 17 17 17 7 7 17 17 9 9 10 10 8 8 10 10 8 8 9 9 5 5 5 15 15 15 16 16 16 1 1 6 6 2 2 6 6 9 9 20 20 10 10 21 1 1 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 9 9 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 12 6 13 7 18 19 11 15 16 11 15 16 4 6 4 6 4 5 4 5 1 12 1 12 2 13 2 13 3 18 19 3 18 19 3 18 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 -0.061 179.8977 178.7505 -1.4056 67.2805 -173.9814 -56.1067 -83.5868 155.8559 37.4209 99.4031 -21.1542 -139.5892 1.2096 -178.5228 178.333 -1.3994 -0.4784 179.2533 179.7513 -0.517 0.2084 -179.7492 179.9976 0.04 -0.4287 179.7312 179.7999 -0.0402 -62.9105 -178.9702 61.4922 56.7153 -59.3443 -178.882 176.1277 60.0681 -59.4696 -179.9391 0.0092 0.0199 179.9682 -179.8554 0.0943 -0.0194 179.9304 -0.0826 179.969 179.9712 0.0228 0.0823 -179.9691 -179.8675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:14,12,13,7,11,9,10,6,8,5,3,1,2,4/E:(2,3)(6,7)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1/rA:25OOOO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s4s5s6;s1s6;s2s6;s3s7;s9;s10;s12s13;s7;s7;s5;s11;s11;s12;s13;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.798885 0.000000 4.389645 6.257538 0.000000 3.391398 3.362865 4.433577 0.000000 3.438643 3.440395 2.837074 2.318756 0.000000 2.399919 2.399497 4.817065 2.344787 2.433565 0.000000 4.531790 4.509034 2.391940 2.871090 1.445325 3.797852 0.000000 2.826242 2.826927 3.885265 1.241732 1.397824 1.458386 2.503575 0.000000 1.362936 3.667578 5.003940 3.224899 3.283448 1.395010 4.619531 2.470978 0.000000 3.667823 1.362883 5.920645 3.210176 3.284598 1.394948 4.608541 2.471695 2.416083 0.000000 4.484138 5.785337 1.421575 3.520514 2.439605 4.554015 1.520282 3.310061 5.001669 5.634428 0.000000 2.376827 4.152536 6.222786 4.484182 4.528221 2.416130 5.921935 3.750461 1.394896 2.789775 6.348235 0.000000 4.152514 2.377141 6.981224 4.473549 4.529085 2.416059 5.913397 3.750913 2.789706 1.394903 6.857837 2.415856 0.000000 3.652696 3.652986 7.111420 4.991475 5.036975 2.789943 6.471788 4.248329 2.416020 2.416121 7.162897 1.394784 1.394884 0.000000 5.322735 4.807720 2.633298 3.832849 2.046914 4.438210 1.094817 3.311550 5.305883 5.052482 2.162285 6.514180 6.309567 6.947257 0.000000 5.037497 4.446502 3.345155 2.582926 2.084731 4.065810 1.094391 2.655110 5.043785 4.756102 2.161475 6.358929 6.133276 6.820954 1.782175 0.000000 3.527474 3.548334 2.903966 3.208494 1.016194 2.578673 2.119428 2.086692 3.267269 3.278760 2.978786 4.335906 4.344635 4.785496 2.292268 2.943506 0.000000 5.538162 6.622212 2.047548 4.306833 3.387978 5.579892 2.162538 4.264619 6.080483 6.603950 1.093701 7.435307 7.869147 8.231636 2.518061 2.499763 3.927000 0.000000 3.951123 5.862237 2.051762 3.105569 2.720984 4.353825 2.180156 3.137864 4.642504 5.567560 1.094743 6.015828 6.755313 6.944867 3.083949 2.541618 3.401791 1.777788 0.000000 2.618394 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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 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 -18.80642 -18.80521 -18.76469 -18.74948 -14.04385 -10.01593 -9.98218 -9.98075 -9.94842 -9.94025 -9.91974 -9.91775 -9.90934 -9.90390 -1.00838 -1.00514 -0.97628 -0.95700 -0.86499 -0.79816 -0.72339 -0.68942 -0.68647 -0.61622 -0.59064 -0.58261 -0.54847 -0.53887 -0.49788 -0.48349 -0.47045 -0.45621 -0.44669 -0.42768 -0.41533 -0.39398 -0.37779 -0.37317 -0.36387 -0.36226 -0.35577 -0.35160 -0.34071 -0.32273 -0.31298 -0.28694 -0.28298 -0.24684 -0.23656 -0.22303 -0.20816 -0.20264 -0.04618 -0.04353 -0.02788 0.00149 0.02855 0.04834 0.07589 0.09317 0.09795 0.11249 0.11739 0.12838 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13223 0.85949 0.94736 0.87967 1.02762 1.17549 1.28476 0.21310 0.38415 0.48399 1.13222 0.85950 0.94636 0.88007 1.17949 1.01236 1.29564 0.37688 0.22877 0.49428 1.13229 0.85954 0.94433 0.89152 1.08922 1.20779 1.16996 0.30624 0.41755 0.40259 1.13250 0.85918 0.97497 0.85029 1.29922 1.02014 1.06913 0.41762 0.35099 0.22523 1.15919 0.83114 0.82899 0.68361 0.98145 1.14255 0.98568 0.12397 0.48057 0.15060 1.17408 0.81390 0.74193 0.36278 0.90501 0.91537 0.88777 -0.01619 -0.02610 0.26279 1.17425 0.81425 0.73847 0.59703 0.77507 0.92125 0.97555 0.03396 0.11419 0.23413 1.17444 0.81388 0.78531 0.28817 0.90650 0.76625 0.85466 0.12935 0.17696 0.05019 1.17437 0.81386 0.77523 0.28733 0.88683 0.86744 0.81360 -0.00950 0.04109 0.17277 1.17436 0.81384 0.77574 0.28549 0.94922 0.79009 0.82949 -0.04786 0.01255 0.16310 1.17435 0.81428 0.74990 0.56998 0.96440 0.82923 0.82475 0.20817 0.10146 0.08784 1.17426 0.81412 0.74610 0.52007 0.89208 0.94748 0.82206 0.06407 0.16835 0.23602 1.17424 0.81413 0.74161 0.52659 0.89820 0.93013 0.84302 0.09225 0.17798 0.27139 1.17440 0.81412 0.75820 0.49821 0.93358 0.91767 0.76663 0.13104 -0.04249 0.21679 0.51563 0.24659 0.51060 0.24068 0.49584 0.17742 0.51930 0.24950 0.52089 0.26291 0.51417 0.22724 0.51781 0.25866 0.51914 0.24436 0.49200 0.13771 0.49099 0.14442 0.49973 0.17205 -2.0643 1.7239 3.1094 4.1111 -74.0503 -81.5037 -88.4084 -0.2120 -6.5596 6.0135 7.2705 -0.1829 -7.0876 -0.2120 -6.5596 6.0135 -81.3821 27.6905 6.8497 -33.8271 45.8269 -15.0885 -8.1631 -0.7488 7.9991 7.4195 -2739.0809 -811.1432 -323.5932 137.1886 -177.6833 -44.4301 6.5277 19.4303 9.0599 -547.3987 -564.0415 -195.1519 55.6081 -27.9014 -3.7464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,12,13,7,11,9,10,6,8,5,3,1,2,4/E:(2,3)(6,7)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1/rA:25OOOO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s4s5s6;s1s6;s2s6;s3s7;s9;s10;s12s13;s7;s7;s5;s11;s11;s12;s13;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.885395 0.000000 6.444060 4.656158 0.000000 2.488668 4.241358 4.369189 0.000000 4.222404 2.658228 3.012456 2.312772 0.000000 2.455316 2.432062 5.003739 2.420113 2.478014 0.000000 5.155994 4.008940 2.497817 2.793189 1.474010 3.849215 0.000000 2.852709 2.940389 3.954736 1.303608 1.369766 1.488192 2.483434 0.000000 1.370355 3.739949 6.162413 2.816126 3.766401 1.445965 4.993456 2.510536 0.000000 3.720576 1.418341 5.330317 3.747806 3.000037 1.426552 4.473695 2.588394 2.450655 0.000000 5.680567 4.841227 1.469958 3.350602 2.507847 4.611428 1.542982 3.280050 5.643720 5.276303 0.000000 2.392090 4.239188 7.314684 4.236204 4.964745 2.490504 6.291339 3.825620 1.420079 2.820902 6.947038 0.000000 4.209973 2.447892 6.620495 4.901927 4.405514 2.482304 5.879265 3.873932 2.840303 1.406417 6.643721 2.454520 0.000000 3.676162 3.735058 7.501526 5.081454 5.208982 2.856465 6.649935 4.342740 2.442799 2.432388 7.362651 1.402367 1.417448 0.000000 6.095139 4.160852 2.725947 3.812080 2.093680 4.544064 1.104105 3.331635 5.800996 4.907586 2.174559 7.021085 6.294190 7.218916 0.000000 4.948072 4.704185 3.436791 2.518867 2.110175 4.094608 1.105139 2.651013 5.027185 4.946921 2.171399 6.389575 6.318978 6.924593 1.801504 0.000000 4.775520 1.835866 3.233200 3.219579 1.027595 2.613858 2.189672 2.053659 4.043352 2.600834 3.153845 5.036766 3.966976 4.997288 2.374333 2.975970 0.000000 6.554106 5.836741 2.053356 4.141169 3.447486 5.636537 2.175160 4.242026 6.630703 6.326860 1.102462 7.968582 7.708509 8.425777 2.498855 2.499467 4.082094 0.000000 5.036378 5.095864 2.140790 2.847027 2.780983 4.375834 2.182005 3.079583 5.181575 5.247793 1.107730 6.504902 6.550646 7.080834 3.091067 2.501620 3.577487 1.798925 0.000000 2.590019 5.331467 8.201735 4.848501 5.900971 3.466325 7.154884 4.671906 2.161616 3.913302 7.756694 1.092702 3.455553 2.187598 7.943704 7.152068 6.061345 8.747868 7.212540 0.000000 5.306589 2.691038 7.102617 5.880599 5.076592 3.472938 6.530002 4.765032 3.937026 2.179438 7.296513 3.446839 1.096729 2.188446 6.803220 7.067252 4.455042 8.351751 7.311727 4.364470 0.000000 4.554742 4.617730 8.517500 6.149741 6.284354 3.951485 7.733486 5.437679 3.434806 3.422589 8.435269 2.164993 2.174089 1.095037 8.274866 8.014278 6.018826 9.505070 8.145467 2.524310 2.509474 0.000000 1.049216 4.778110 5.685581 1.523171 3.559323 2.431612 4.290893 2.235735 1.948763 3.845483 4.785302 3.249988 4.643242 4.391373 5.278030 4.000078 4.279947 5.597099 4.133076 3.606802 5.722165 5.363687 0.000000 5.684966 0.987547 5.334389 5.219763 3.599546 3.270682 4.882437 3.921839 4.447386 1.998679 5.683547 4.691753 2.497150 3.905816 4.901725 5.617497 2.693755 6.655237 5.993817 5.772268 2.311235 4.613449 5.676946 0.000000 5.937003 3.948374 0.991078 4.130921 2.721937 4.357760 2.730169 3.533541 5.519783 4.572487 2.014134 6.575189 5.795588 6.683217 3.083966 3.724762 2.797741 2.878004 2.376993 7.481749 6.256358 7.668702 5.296614 4.603091 0.000000 1.2080226 0.4233775 0.3380158 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= 159 159 159 159 159 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 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= 5671 NPrTT= 29247 LenC2= 5235 LenP2D= 17782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.05D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -704.009895005646 -703.922663028165 0.087231977481 -704.186696443003 -0.264033414838 -704.175462092155 0.011234350848 -704.287634766193 -0.112172674038 -704.316544821844 -0.028910055652 -704.317009666072 -0.000464844227 -704.317193593414 -0.000183927343 -704.317202272130 -0.000008678716 -704.317154686189 0.000047585942 -704.317154517323 0.000000168865 -704.317155008062 -0.000000490739 -704.317155059688 -0.000000051626 -704.317155078501 -0.000000018813 -704.317155082195 -0.000000003694 -704.317155082249 -0.000000000054 -704.317155082262 -0.000000000013 -704.317155082269 -0.000000000008 -704.317155082 18 7.021166539437e+02 -3.458368991132e+03 1.147015719980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.12161578e-01 6.78223361e-01 1.22332488e+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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002599762 -0.027603571 -0.001822357 0.025972932 0.018518121 -0.003744505 0.020096695 -0.017871819 0.022729628 0.018667072 0.009204115 -0.036004871 -0.019268635 -0.009009001 -0.002846152 -0.002971958 0.006142850 0.015664088 0.004501131 0.011137142 -0.007562815 0.016707570 0.007360900 0.018677657 -0.015891797 0.007392304 0.004656948 -0.016337443 -0.013164729 0.001847596 0.003887890 0.008636173 -0.010000843 -0.009926032 -0.017842986 0.000233096 -0.014440059 -0.000468377 0.003790380 -0.002519778 -0.001389026 0.000523254 0.006825036 0.002239834 0.003827066 -0.001022526 0.005060388 -0.004695674 -0.006051383 0.002230220 0.004395586 0.005541647 -0.000058971 0.001292398 -0.002946332 0.003103707 -0.012934264 0.001662926 -0.005393624 -0.001283060 -0.004206245 0.006559770 0.001829404 -0.004996826 -0.001986658 0.001258590 0.017314964 0.003857816 -0.007592668 -0.008872444 0.011738360 0.003481019 -0.014326167 -0.008392937 0.004280497 0.036004871 0.011217187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -704.366807662908 -704.366846587580 -0.000038924672 -704.366845165951 0.000001421629 -704.366847000933 -0.000001834982 -704.366847009519 -0.000000008586 -704.366847030433 -0.000000020914 -704.366847031997 -0.000000001564 -704.366847032099 -0.000000000102 -704.366847032139 -0.000000000041 -704.366847032 9 7.011281217106e+02 -3.432725098092e+03 1.135006865321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.829690 -18.768768 -18.759704 -18.754943 -14.035245 -10.021851 -9.997531 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13230 0.85942 0.94744 0.90035 1.13455 1.17580 1.14502 0.29249 0.42161 0.39606 1.13224 0.85955 0.93755 0.90501 1.17232 1.12458 1.17348 0.44403 0.36447 0.40641 1.13237 0.85949 0.94785 0.90681 1.10224 1.32751 1.00189 0.33971 0.53566 0.29329 1.13244 0.85931 0.95569 0.89533 1.24749 1.09172 1.05927 0.45298 0.34955 0.33927 1.15916 0.83111 0.82463 0.72603 0.97560 1.05280 1.08617 0.13866 0.26165 0.34416 1.17417 0.81397 0.73576 0.48628 0.88133 0.89126 0.88578 -0.00110 0.07833 0.11022 1.17432 0.81426 0.73690 0.61317 0.75802 0.93303 0.94906 0.04566 0.16203 0.17847 1.17452 0.81399 0.78700 0.22645 0.89845 0.80379 0.78884 0.06182 0.07424 0.10983 1.17449 0.81388 0.77596 0.34268 0.92855 0.80776 0.78121 -0.03005 0.09692 0.11430 1.17447 0.81384 0.77210 0.35351 0.90171 0.78354 0.83235 -0.05665 0.06442 0.06571 1.17443 0.81428 0.74742 0.59337 0.94591 0.93258 0.70153 0.18968 0.17023 0.04743 1.17432 0.81414 0.74853 0.53962 0.89466 0.88375 0.86022 0.10541 0.18644 0.17186 1.17427 0.81420 0.73995 0.53601 0.88628 0.88777 0.87889 0.05900 0.22435 0.23882 1.17444 0.81415 0.75984 0.50777 0.93525 0.83758 0.82247 0.13294 0.06617 0.10864 0.51243 0.26020 0.50687 0.25494 0.47379 0.14380 0.51587 0.26081 0.51254 0.25645 0.51025 0.23037 0.51229 0.26686 0.51500 0.25248 0.43337 0.18221 0.47598 0.14312 0.48888 0.17186 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 O O O O N C C C C C C C C C H H H H H H H H H H H -0.405053 -0.519646 -0.446821 -0.383063 -0.399964 -0.055990 -0.364904 0.261077 0.194315 0.295006 -0.316865 -0.378941 -0.439528 -0.159249 0.227366 0.238194 0.382407 0.223320 0.231015 0.259380 0.220851 0.232521 0.384411 0.380905 0.339257 0.00000 -1.01817261e+00 1.47457196e+00 1.08257311e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5879 3.7480 2.7516 5.3213 -80.3731 -81.4076 -85.3192 -1.9861 -13.1597 0.6282 1.9935 0.9591 -2.9526 -1.9861 -13.1597 0.6282 -85.8044 52.5350 6.2984 -5.7562 7.6316 -33.8912 -28.1518 28.5747 16.1168 -16.8096 -2888.5523 -613.5478 -613.4881 -156.8350 -326.0938 -212.9646 -172.5223 -127.4932 -177.5713 -566.2106 -688.6664 -197.1129 -61.2701 -48.9117 -107.3309 0 -704.366847 9.467E-9 6.588E-5 1.4821294,0.7130402,-2.1951696,-1.4766081,-9.7838796,0.4670843 C01 [X(C9H11N1O4)] -1.0181726 1.474572 1.0825731 @ 0.000152112 0.000167919 0.000111031 0.000076459 0.000033158 -0.000088325 -0.000017678 0.000062037 -0.000013172 -0.000120466 -0.000147991 -0.000022039 -0.000044522 0.000032023 0.000207000 0.000144413 0.000114467 0.000022097 0.000016375 0.000023276 -0.000072223 -0.000123549 0.000120351 -0.000009841 -0.000090843 -0.000135159 -0.000034597 -0.000021800 -0.000012380 0.000047968 0.000020925 0.000019282 0.000022190 -0.000021695 0.000016429 0.000017005 0.000011842 0.000001038 -0.000033396 -0.000004106 -0.000011137 -0.000019372 -0.000007853 0.000001160 0.000024796 -0.000028065 -0.000003091 0.000016687 0.000038476 -0.000052971 -0.000023917 0.000007889 -0.000043579 0.000005753 -0.000013008 -0.000003946 -0.000007697 0.000007377 0.000002193 0.000004337 0.000019783 -0.000004058 -0.000004603 0.000000917 -0.000012016 -0.000005266 0.000023896 -0.000118794 -0.000168014 -0.000022660 -0.000010336 0.000019032 -0.000004219 -0.000037875 0.000004566 186.10059999999993 AuxInfo=1/0/N:14,12,13,7,11,9,10,6,8,5,3,1,2,4/E:(2,3)(6,7)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1/rA:25OOOO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s4s5s6;s1s6;s2s6;s3s7;s9;s10;s12s13;s7;s7;s5;s11;s11;s12;s13;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000100928 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:14,12,13,7,11,9,10,6,8,5,3,1,2,4/E:(2,3)(6,7)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1/rA:25OOOO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s4s5s6;s1s6;s2s6;s3s7;s9;s10;s12s13;s7;s7;s5;s11;s11;s12;s13;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24819.inp" -scrdir="/scratch/" chk=000100928-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 000100928 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000220 0.000072 0.053080 0.017302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.103894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.2232601290 162 380 162 52 52 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 0 186.10059999999993 AuxInfo=1/0/N:14,12,13,7,11,9,10,6,8,5,3,1,2,4/E:(2,3)(6,7)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1/rA:25OOOO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s4s5s6;s1s6;s2s6;s3s7;s9;s10;s12s13;s7;s7;s5;s11;s11;s12;s13;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.885395 0.000000 6.444060 4.656158 0.000000 2.488668 4.241358 4.369188 0.000000 4.222405 2.658227 3.012456 2.312772 0.000000 2.455316 2.432063 5.003739 2.420113 2.478013 0.000000 5.155994 4.008940 2.497817 2.793189 1.474010 3.849215 0.000000 2.852709 2.940388 3.954736 1.303608 1.369766 1.488192 2.483434 0.000000 1.370355 3.739949 6.162413 2.816127 3.766402 1.445965 4.993457 2.510537 0.000000 3.720576 1.418342 5.330317 3.747807 3.000037 1.426552 4.473695 2.588394 2.450655 0.000000 5.680568 4.841227 1.469957 3.350602 2.507847 4.611429 1.542982 3.280050 5.643720 5.276303 0.000000 2.392090 4.239188 7.314684 4.236205 4.964745 2.490504 6.291339 3.825620 1.420078 2.820901 6.947038 0.000000 4.209972 2.447892 6.620495 4.901927 4.405514 2.482304 5.879265 3.873931 2.840302 1.406416 6.643721 2.454520 0.000000 3.676162 3.735058 7.501526 5.081454 5.208982 2.856465 6.649936 4.342740 2.442799 2.432388 7.362651 1.402367 1.417448 0.000000 6.095139 4.160852 2.725948 3.812080 2.093681 4.544064 1.104106 3.331635 5.800997 4.907586 2.174559 7.021085 6.294190 7.218917 0.000000 4.948072 4.704186 3.436791 2.518866 2.110175 4.094608 1.105139 2.651013 5.027186 4.946922 2.171399 6.389576 6.318978 6.924594 1.801504 0.000000 4.775520 1.835866 3.233200 3.219579 1.027595 2.613858 2.189672 2.053658 4.043353 2.600834 3.153845 5.036766 3.966976 4.997289 2.374333 2.975971 0.000000 6.554107 5.836742 2.053355 4.141169 3.447487 5.636537 2.175160 4.242026 6.630704 6.326861 1.102462 7.968582 7.708509 8.425777 2.498856 2.499467 4.082095 0.000000 5.036377 5.095864 2.140789 2.847027 2.780983 4.375833 2.182004 3.079583 5.181575 5.247793 1.107730 6.504902 6.550645 7.080834 3.091067 2.501620 3.577487 1.798925 0.000000 2.590019 5.331467 8.201735 4.848502 5.900971 3.466324 7.154884 4.671906 2.161615 3.913302 7.756695 1.092702 3.455553 2.187598 7.943705 7.152069 6.061345 8.747868 7.212540 0.000000 5.306590 2.691039 7.102617 5.880600 5.076592 3.472939 6.530002 4.765032 3.937027 2.179439 7.296514 3.446839 1.096730 2.188446 6.803221 7.067253 4.455043 8.351751 7.311727 4.364470 0.000000 4.554742 4.617729 8.517500 6.149741 6.284354 3.951485 7.733485 5.437679 3.434806 3.422588 8.435269 2.164993 2.174089 1.095037 8.274866 8.014278 6.018825 9.505070 8.145466 2.524309 2.509474 0.000000 1.049216 4.778110 5.685580 1.523171 3.559324 2.431611 4.290893 2.235735 1.948763 3.845483 4.785303 3.249988 4.643241 4.391373 5.278030 4.000079 4.279947 5.597099 4.133076 3.606802 5.722165 5.363687 0.000000 5.684965 0.987547 5.334389 5.219763 3.599546 3.270682 4.882437 3.921838 4.447386 1.998679 5.683547 4.691753 2.497150 3.905816 4.901725 5.617497 2.693755 6.655238 5.993816 5.772268 2.311235 4.613449 5.676945 0.000000 5.937003 3.948375 0.991079 4.130921 2.721937 4.357760 2.730169 3.533541 5.519783 4.572487 2.014135 6.575189 5.795588 6.683217 3.083967 3.724763 2.797741 2.878005 2.376993 7.481749 6.256358 7.668701 5.296614 4.603091 0.000000 C9H11NO4 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 0 186.10059999999993 AuxInfo=1/0/N:14,12,13,7,11,9,10,6,8,5,3,1,2,4/E:(2,3)(6,7)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1/rA:25OOOO1NC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s4s5s6;s1s6;s2s6;s3s7;s9;s10;s12s13;s7;s7;s5;s11;s11;s12;s13;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2080228 0.4233775 0.3380158 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= 5671 NPrTT= 29247 LenC2= 5235 LenP2D= 17782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.05D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -704.096216176177 -704.175592824193 -0.079376648016 -704.236852445584 -0.061259621392 -703.801035578934 0.435816866651 -704.330176796544 -0.529141217611 -704.363455232379 -0.033278435835 -704.366588621205 -0.003133388826 -704.366822509854 -0.000233888649 -704.366848125479 -0.000025615625 -704.366852019996 -0.000003894517 -704.366842674193 0.000009345803 -704.366842780574 -0.000000106381 -704.366842857364 -0.000000076790 -704.366842912814 -0.000000055451 -704.366842929362 -0.000000016547 -704.366842929569 -0.000000000207 -704.366842929657 -0.000000000088 -704.366842929659 -0.000000000002 -704.366842929668 -0.000000000008 -704.366842930 19 7.011282000102e+02 -3.432725407345e+03 1.135007104276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338994. 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= 13203 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= 7.33D-15 1.28D-09 XBig12= 3.46D+02 9.49D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 1.22D+02 1.64D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 5.89D-01 7.24D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 3.38D-04 1.56D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 4.87D-08 1.86D-05. 7 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 3.72D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 8.99D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.801 -3.302 132.511 14.436 2.170 63.754 285.567 3.380 309.960 34.394 10.562 96.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1067.700S 2017-07-25T02:43:34.000+02:00 -18.82969 -18.76877 -18.75970 -18.75493 -14.03524 -10.02184 -9.99753 -9.98155 -9.94519 -9.94074 -9.93530 -9.92801 -9.92153 -9.90834 -1.00367 -0.97595 -0.94575 -0.92654 -0.85400 -0.78944 -0.71701 -0.68460 -0.67888 -0.60373 -0.58748 -0.57560 -0.54223 -0.51750 -0.49237 -0.46593 -0.45496 -0.44944 -0.43250 -0.42451 -0.40953 -0.39177 -0.38467 -0.37535 -0.35965 -0.35642 -0.35364 -0.34496 -0.33859 -0.32377 -0.30425 -0.28472 -0.27766 -0.24208 -0.23086 -0.22738 -0.21458 -0.19933 -0.08104 -0.03503 -0.00088 0.00224 0.03990 0.06601 0.08821 0.09991 0.10799 0.11601 0.12076 0.13233 0.13686 0.14378 0.15170 0.15431 0.16654 0.17807 0.19626 0.20085 0.20762 0.21895 0.23935 0.24698 0.25400 0.25422 0.27813 0.28268 0.28603 0.29685 0.32165 0.32368 0.32972 0.34049 0.34841 0.35016 0.35492 0.37082 0.37750 0.38039 0.38441 0.39390 0.40073 0.41395 0.43476 0.45286 0.46460 0.46818 0.50694 0.51902 0.52099 0.53269 0.53594 0.56505 0.60060 0.61371 0.62100 0.65274 0.67754 0.68368 0.69099 0.72214 0.73043 0.74611 0.75407 0.78367 0.80452 0.81862 0.85445 0.87225 0.88547 0.90637 0.93071 0.93607 0.97746 0.98265 1.00006 1.02004 1.06256 1.08285 1.09180 1.10508 1.11206 1.12746 1.14423 1.15355 1.17680 1.22298 1.25799 1.32230 1.41477 1.45993 1.62125 1.66865 1.72444 1.77800 22.24074 22.47640 22.50743 22.56433 22.57299 22.59868 22.63830 22.68032 22.75809 31.49998 41.47140 41.48087 41.55379 41.55914 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 O O O O N C C C C C C C C C H H H H H H H H H H H -0.405067 -0.519666 -0.446823 -0.383103 -0.400137 -0.055998 -0.364833 0.261289 0.194395 0.294982 -0.316855 -0.379014 -0.439505 -0.159209 0.227355 0.238175 0.382401 0.223311 0.230992 0.259395 0.220855 0.232500 0.384405 0.380907 0.339247 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 O O O O N C C C C C C C C C -0.020661 -0.138760 -0.107576 -0.383103 -0.017736 -0.055998 0.100698 0.261289 0.194395 0.294982 0.137449 -0.119619 -0.218651 0.073291 0.00000 6.28209469e-01 -1.95221987e+00 -4.20974676e-01 1.67800885e+02 -3.30169032e+00 1.32510730e+02 1.44355131e+01 2.16993536e+00 6.37544730e+01 -8.2003 -0.0009 -0.0006 -0.0005 6.7933 9.0563 28.9054 49.3284 79.0002 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 28.4368 49.3107 78.9934 119.8189 133.8516 192.9156 225.4944 240.4741 283.2183 322.6531 354.2131 364.3856 368.3192 406.8301 432.9413 474.8865 506.5336 523.9911 553.1669 574.8441 597.0482 667.1109 735.7147 740.1252 749.5417 777.1662 798.0812 850.3179 856.9234 880.4997 962.1731 977.1595 993.6731 1003.6756 1032.0721 1069.8099 1087.2054 1145.1897 1162.1190 1176.6182 1184.3110 1235.3370 1259.5522 1276.0899 1325.3291 1327.5590 1332.2505 1351.1098 1371.3603 1405.1198 1434.6229 1438.8368 1468.5619 1481.0617 1543.0191 1577.9271 1598.8178 1652.5841 2603.8680 2996.4356 3016.1697 3083.3873 3092.4102 3125.5526 3153.6025 3185.5737 3440.3925 3555.3983 3603.0935 5.4669 6.0602 5.5214 3.1031 6.9186 3.6641 4.3998 3.9485 4.8104 1.3883 3.8074 1.1965 3.1418 3.6062 8.3359 3.8272 3.6384 5.0506 3.9904 5.7407 4.4052 3.5282 3.7229 2.5011 1.1335 2.9248 3.6049 1.4717 2.9534 2.4985 1.3123 3.8001 1.0647 2.8476 3.7296 1.9151 2.1701 2.9684 1.1347 1.3241 1.3729 1.9627 1.5060 2.0809 2.1352 3.0978 1.3255 1.3488 1.2356 3.1901 1.2801 2.0280 1.0860 2.7005 2.0093 5.1351 3.2204 3.8696 1.0733 1.0646 1.0590 1.1017 1.1041 1.0888 1.0928 1.0967 1.0805 1.0659 1.0662 0.0026 0.0087 0.0203 0.0262 0.0730 0.0803 0.1318 0.1345 0.2273 0.0852 0.2815 0.0936 0.2511 0.3517 0.9206 0.5085 0.5500 0.8170 0.7194 1.1177 0.9252 0.9251 1.1873 0.8072 0.3752 1.0408 1.3528 0.6269 1.2778 1.1412 0.7158 2.1379 0.6194 1.6901 2.3407 1.2914 1.5113 2.2936 0.9029 1.0800 1.1346 1.7647 1.4077 1.9964 2.2097 3.2167 1.3862 1.4507 1.3691 3.7109 1.5523 2.4737 1.3799 3.4901 2.8186 7.5330 4.8502 6.2266 4.2875 5.6318 5.6765 6.1712 6.2207 6.2671 6.4036 6.5569 7.5351 7.9388 8.1556 3.0847 1.3464 4.1632 1.2912 0.5687 6.1992 0.3952 17.9296 6.1505 109.8454 32.7832 144.1750 27.4170 46.3815 5.4360 3.4344 3.4406 12.2494 1.9572 6.4219 2.0337 23.4801 28.5495 39.1739 29.2737 83.0872 5.9252 7.4626 26.8086 16.6157 2.2604 43.2770 146.4939 152.0072 13.8477 12.7549 3.3670 2.4895 17.0920 14.5895 56.4554 126.2066 2.0645 35.6470 92.6580 102.9218 4.5550 4.7012 25.6877 3.3585 18.9781 132.1768 10.2772 103.0494 414.5017 178.8891 78.5252 183.1803 593.9301 31.8246 30.1517 17.6471 38.2090 9.4875 12.8571 6.1974 126.7883 3.1724 49.0093 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.11 -0.03 0.12 0.09 -0.05 -0.17 0.08 0.30 0.19 -0.07 -0.09 -0.01 0.00 -0.11 -0.03 -0.01 -0.04 -0.02 -0.01 -0.14 -0.05 -0.03 -0.08 -0.02 -0.06 -0.01 0.07 0.04 -0.02 -0.08 0.06 0.14 -0.07 -0.05 0.03 0.09 0.05 0.02 -0.06 0.00 0.04 0.03 -0.04 -0.25 0.13 -0.03 -0.25 -0.24 0.03 -0.10 -0.06 0.05 0.10 -0.09 0.09 0.25 -0.26 -0.09 0.05 0.16 0.09 0.03 -0.11 0.01 0.07 0.05 -0.11 -0.06 0.08 0.12 -0.03 -0.20 0.10 0.34 0.17 0.01 0.01 -0.04 -0.06 0.04 -0.13 0.31 -0.11 0.11 0.02 0.06 -0.18 -0.02 0.06 -0.13 -0.03 0.02 -0.08 -0.05 0.05 0.03 -0.01 0.05 -0.15 -0.03 0.00 0.00 -0.06 0.01 -0.03 0.09 -0.07 0.14 -0.06 -0.04 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