Gaussian 09 GINC-KIMIK2032 CBGUSER 000222871 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.15609999999998 0 1 AuxInfo=1/0/N:12,11,10,9,7,8,6,5,4,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:23SO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s7;s9;s10;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27439.inp" -scrdir="/scratch/" chk=000222871.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 000222871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 2 3 4 5 22 23 6 7 9 11 8 13 10 12 10 14 15 16 17 18 19 20 21 1.4517 1.4517 1.7251 1.7211 1.0175 1.0177 1.4008 1.4041 1.4113 1.4895 1.3962 1.0981 1.4099 1.4933 1.3895 1.089 1.0908 1.1017 1.1099 1.0974 1.0987 1.0994 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 22 1 1 6 5 5 9 5 5 8 7 7 10 6 6 10 8 8 9 6 6 6 16 16 17 8 8 8 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 22 23 23 6 7 7 9 11 11 8 13 13 10 12 12 10 14 14 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 119.8389 105.8929 109.179 104.8474 111.2433 104.5068 117.8324 117.5241 108.7509 122.2625 117.4244 120.3118 118.8563 121.7583 119.3849 120.7471 119.4662 119.7858 118.9148 121.071 120.0141 120.6492 119.5203 119.8305 120.5206 119.5694 119.91 111.3673 112.093 113.157 106.5876 106.9313 106.288 112.7161 111.431 111.3178 106.8934 106.796 107.3778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 5 5 11 11 5 5 5 9 9 9 5 5 13 13 7 7 12 12 7 7 7 10 10 10 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 22 23 22 23 22 23 6 7 6 7 6 7 9 11 9 11 8 13 8 13 10 14 10 14 16 17 18 16 17 18 10 12 10 12 9 15 9 15 19 20 21 19 20 21 8 15 8 15 -13.2993 119.938 -140.9386 -7.7012 101.9461 -124.8165 -176.9049 2.6894 -42.4439 137.1504 70.173 -110.2327 179.7147 -0.5578 0.1319 179.8593 -179.656 0.0171 -0.0534 179.6197 -0.103 179.9417 -179.837 0.2077 -71.4556 47.8622 168.0496 108.2704 -132.4118 -12.2244 -0.0557 179.841 -179.7278 0.1689 0.0849 -179.9829 -179.8129 0.1193 0.6874 120.8696 -119.2891 -179.4171 -59.2348 60.6065 -0.0055 -179.9374 179.9497 0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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= 4851 NPrTT= 24155 LenC2= 4581 LenP2D= 15521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.65D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00855 0.00928 0.01349 0.01546 0.01612 0.01846 0.01964 0.02025 0.02079 0.02085 0.02112 0.02168 0.02192 0.07186 0.07263 0.07286 0.07421 0.09980 0.10648 0.10942 0.13194 0.15803 0.15975 0.15999 0.16000 0.16000 0.16003 0.16010 0.16074 0.16083 0.16442 0.16766 0.18139 0.22443 0.23331 0.24052 0.24761 0.24998 0.25069 0.27245 0.29094 0.32634 0.33253 0.33482 0.33629 0.33736 0.33786 0.33874 0.33942 0.34140 0.34777 0.34945 0.41170 0.41722 0.44296 0.44725 0.45374 0.46177 0.46770 0.51433 0.61051 0.94947 RFO step: Lambda=-2.50643135D-07. 1 2 3 0.00099922 0.00000127 0.00000000 0.00000136 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.08159 3.07473 3.50178 3.58706 1.95521 1.95617 2.67000 2.65485 2.68603 2.86178 2.67529 2.07051 2.68173 2.86823 2.66584 2.07111 2.07275 2.08896 2.08656 2.08294 2.08370 2.08998 2.08993 2.10391 1.91639 1.87010 1.81475 1.95054 1.78086 1.89834 1.85938 1.96260 2.10338 1.99485 2.18449 1.99732 2.16763 2.11820 2.07968 2.08323 2.12021 2.05166 2.11467 2.11685 2.13078 2.06353 2.08888 2.12243 2.08000 2.08074 1.92724 1.94067 1.92971 1.86336 1.89884 1.90234 1.94696 1.94186 1.93935 1.88210 1.88035 1.86992 -0.38605 1.73343 -2.65952 -0.54003 1.59320 -2.57050 -3.12003 -0.00971 -0.77968 2.33064 1.14977 -2.02310 3.11141 -0.03976 0.00468 3.13669 -3.11258 0.01786 -0.00394 3.12650 -0.00238 3.13853 -3.13469 0.00622 -1.01555 1.04958 -3.11791 2.11583 -2.10222 0.01347 0.00066 3.13771 -3.12954 0.00751 0.00142 3.14006 -3.13562 0.00302 0.01587 2.11843 -2.08275 -3.13045 -1.02788 1.05412 -0.00050 -3.13914 -3.14140 0.00314 0.00018 0.00020 -0.00018 -0.00015 0.00003 0.00002 0.00004 0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00023 -0.00132 0.00055 0.00009 0.00010 0.00000 0.00002 0.00007 -0.00008 0.00005 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 -0.00005 0.00026 -0.00011 -0.00005 0.00000 -0.00004 0.00075 0.00078 0.00008 -0.00003 -0.00006 0.00008 -0.00007 0.00001 0.00006 -0.00003 -0.00003 0.00006 -0.00002 0.00006 -0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00006 0.00004 0.00018 -0.00001 -0.00001 -0.00015 0.00003 -0.00004 0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00004 -0.00137 -0.00041 -0.00145 -0.00049 -0.00142 -0.00046 -0.00031 -0.00051 -0.00047 -0.00066 -0.00054 -0.00074 0.00005 0.00011 0.00027 0.00033 0.00022 0.00007 0.00001 -0.00014 -0.00029 -0.00010 -0.00034 -0.00016 0.00080 0.00072 0.00065 0.00086 0.00078 0.00071 -0.00028 -0.00013 -0.00012 0.00002 0.00026 0.00016 0.00011 0.00001 -0.00014 -0.00016 -0.00016 0.00001 0.00000 -0.00001 0.00004 0.00014 -0.00015 -0.00005 0.00009 0.00008 -0.00030 -0.00054 -0.00007 -0.00010 0.00006 0.00004 -0.00005 0.00002 -0.00011 0.00005 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00005 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00013 0.00019 -0.00002 0.00008 -0.00006 -0.00002 0.00013 -0.00001 0.00007 0.00009 -0.00001 -0.00009 0.00002 0.00003 -0.00005 0.00008 -0.00004 -0.00004 -0.00003 0.00000 0.00002 0.00001 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00011 0.00007 -0.00003 0.00010 -0.00003 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00167 -0.00153 -0.00168 -0.00154 -0.00164 -0.00149 -0.00017 -0.00034 -0.00041 -0.00058 -0.00036 -0.00053 -0.00018 0.00039 0.00001 0.00058 -0.00027 0.00043 -0.00045 0.00026 0.00028 -0.00003 -0.00027 -0.00059 0.00059 0.00048 0.00042 0.00120 0.00109 0.00102 0.00059 0.00029 -0.00014 -0.00043 -0.00032 -0.00016 -0.00003 0.00013 0.00002 0.00004 0.00003 -0.00028 -0.00026 -0.00027 -0.00013 -0.00029 0.00019 0.00003 0.00034 0.00031 -0.00162 0.00001 0.00002 0.00000 0.00006 0.00006 0.00001 -0.00006 -0.00006 0.00002 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00006 0.00001 0.00002 0.00002 0.00001 -0.00018 0.00045 -0.00013 0.00003 -0.00006 -0.00006 0.00088 0.00077 0.00014 0.00007 -0.00007 -0.00001 -0.00005 0.00004 0.00002 0.00005 -0.00007 0.00002 -0.00005 0.00007 -0.00002 0.00003 -0.00011 0.00008 0.00002 -0.00007 0.00005 0.00018 -0.00012 0.00006 -0.00018 0.00013 -0.00007 0.00004 0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00305 -0.00194 -0.00313 -0.00203 -0.00306 -0.00195 -0.00048 -0.00085 -0.00088 -0.00124 -0.00090 -0.00127 -0.00013 0.00050 0.00027 0.00090 -0.00006 0.00050 -0.00044 0.00012 -0.00001 -0.00014 -0.00062 -0.00074 0.00139 0.00120 0.00107 0.00205 0.00187 0.00174 0.00031 0.00016 -0.00026 -0.00041 -0.00007 0.00000 0.00008 0.00014 -0.00012 -0.00011 -0.00013 -0.00027 -0.00026 -0.00028 -0.00009 -0.00015 0.00004 -0.00002 3.08193 3.07504 3.50015 3.58707 1.95523 1.95617 2.67006 2.65491 2.68604 2.86173 2.67523 2.07054 2.68179 2.86824 2.66583 2.07112 2.07275 2.08893 2.08662 2.08295 2.08372 2.09001 2.08994 2.10374 1.91684 1.86996 1.81478 1.95049 1.78080 1.89922 1.86015 1.96275 2.10344 1.99478 2.18448 1.99727 2.16766 2.11821 2.07973 2.08316 2.12024 2.05161 2.11474 2.11683 2.13081 2.06341 2.08896 2.12246 2.07993 2.08080 1.92742 1.94055 1.92977 1.86318 1.89896 1.90227 1.94700 1.94189 1.93936 1.88207 1.88033 1.86988 -0.38910 1.73149 -2.66265 -0.54206 1.59014 -2.57245 -3.12051 -0.01056 -0.78056 2.32940 1.14887 -2.02436 3.11128 -0.03927 0.00496 3.13760 -3.11264 0.01837 -0.00438 3.12662 -0.00239 3.13839 -3.13531 0.00547 -1.01416 1.05078 -3.11685 2.11789 -2.10035 0.01520 0.00097 3.13787 -3.12980 0.00710 0.00135 3.14006 -3.13554 0.00316 0.01574 2.11832 -2.08288 -3.13072 -1.02814 1.05384 -0.00059 -3.13929 -3.14136 0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000036 0.005533 0.001000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.042006e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 2 3 4 5 22 23 6 7 9 11 8 13 10 12 10 14 15 16 17 18 19 20 21 1.6307 1.6271 1.8531 1.8982 1.0347 1.0352 1.4129 1.4049 1.4214 1.5144 1.4157 1.0957 1.4191 1.5178 1.4107 1.096 1.0969 1.1054 1.1042 1.1022 1.1026 1.106 1.1059 -DE/DX = 0.0002|-DE/DX = 0.0002|-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|-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 2 2 2 3 3 4 1 1 22 1 1 6 5 5 9 5 5 8 7 7 10 6 6 10 8 8 9 6 6 6 16 16 17 8 8 8 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 22 23 23 6 7 7 9 11 11 8 13 13 10 12 12 10 14 14 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 120.5453 109.8013 107.1486 103.9776 111.7579 102.036 108.7671 106.5346 112.4489 120.5148 114.2965 125.1618 114.438 124.1959 121.3638 119.1571 119.3604 121.4793 117.5513 121.1617 121.2865 122.0847 118.2313 119.684 121.6066 119.1754 119.2179 110.4228 111.1922 110.5643 106.7628 108.7953 108.9959 111.5528 111.2606 111.1168 107.8364 107.7359 107.1384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 5 5 11 11 5 5 5 9 9 9 5 5 13 13 7 7 12 12 7 7 7 10 10 10 6 6 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 22 23 22 23 22 23 6 7 6 7 6 7 9 11 9 11 8 13 8 13 10 14 10 14 16 17 18 16 17 18 10 12 10 12 9 15 9 15 19 20 21 19 20 21 8 15 8 -22.1192 99.3184 -152.3793 -30.9417 91.2835 -147.2789 -178.7647 -0.5565 -44.6723 133.5359 65.8769 -115.9149 178.2705 -2.2783 0.2682 179.7194 -178.3377 1.0235 -0.2259 179.1353 -0.1363 179.8246 -179.6047 0.3562 -58.1865 60.1367 -178.6432 121.2284 -120.4485 0.7716 0.0378 179.7773 -179.3094 0.4301 0.0812 179.9121 -179.6579 0.173 0.909 121.377 -119.3328 -179.3613 -58.8933 60.3969 -0.0286 -179.8595 -179.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:12,11,10,9,7,8,6,5,4,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:23SO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s7;s9;s10;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451689 0.000000 1.451676 2.512345 0.000000 1.725118 2.540671 2.523259 0.000000 1.721110 2.590608 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0.00186 0.00044 0.00054 0.00009 -0.00031 0.00021 0.00008 0.00004 0.00002 0.00131 -0.00049 0.00094 0.00021 -0.00502 -0.00430 0.00064 -0.01237 0.01193 0.01123 0.00613 -0.02520 -0.00951 -0.03293 0.03668 -0.02493 0.10886 -0.01606 -0.00856 0.03215 -0.00097 0.05145 -0.05762 -0.00208 0.00625 -0.00974 -0.02539 0.00700 -0.01088 -0.01188 0.03840 0.03752 -0.00962 0.04721 0.01163 -0.02390 -0.01484 0.06588 -0.04666 0.27078 0.25838 -0.65536 -0.95957 0.72556 -0.40416 0.56779 -0.06979 -0.52438 0.30749 0.37601 0.81523 -0.09452 -0.68337 -0.31992 0.07006 0.09153 -0.05713 -0.03907 -0.05542 -0.36082 -0.14302 -0.11447 -0.06765 -0.17994 -0.16281 -0.06705 -0.09940 -0.01690 -0.09460 -0.16898 -0.02942 0.01199 0.08952 0.04096 0.04429 -0.15237 0.13250 -0.25759 -0.40308 -0.04999 -0.37542 0.00237 -0.16227 0.49800 0.49585 0.32231 0.23699 -0.15987 0.43410 -0.16252 0.13511 0.28006 -0.05662 -1.06428 0.71287 0.18630 -0.29464 -0.18234 0.58619 -0.51243 0.68697 -0.86670 -1.00691 -0.45958 0.16888 0.15675 0.50603 0.41382 0.26150 0.04644 0.17784 0.26204 0.00718 0.12490 -0.15662 -0.01834 -0.06884 -0.15571 -0.01728 -0.01902 -0.26656 -0.03116 -0.07793 0.06359 0.02597 -0.09349 -0.01565 0.01348 -0.00582 -0.01027 0.00614 0.00710 0.02275 -0.00079 -0.09353 -0.02800 0.02443 -0.01845 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74090 1.22758 0.97490 1.00632 1.15295 0.41096 1.80081 1.80094 1.79742 0.20782 0.20699 0.20913 0.76409 0.76556 0.71354 0.43150 0.23306 0.44534 1.13252 0.85905 0.95705 1.01270 1.25088 0.95408 1.20899 0.46896 0.26559 0.45861 1.13253 0.85907 0.95545 1.02126 1.14974 1.14462 1.11947 0.40423 0.39686 0.38364 1.15927 0.83117 0.82648 0.79943 1.07891 1.06694 0.96383 0.42795 0.37360 0.28097 1.17418 0.81376 0.74426 0.56620 0.85885 0.95056 0.88055 -0.04956 0.07437 0.24626 1.17438 0.81390 0.76104 0.35610 0.93069 0.90641 0.75139 -0.13870 -0.24014 0.16213 1.17435 0.81392 0.75046 0.57739 0.91597 0.95454 0.75616 0.03763 0.25733 0.22596 1.17437 0.81402 0.75954 0.35501 0.91697 0.91656 0.76421 -0.19629 -0.22129 0.20197 1.17437 0.81401 0.75506 0.52972 0.91485 0.94572 0.76823 0.04381 0.20740 0.24344 1.17438 0.81400 0.75599 0.54499 0.94729 0.92357 0.75059 0.19677 0.01984 0.23138 1.17412 0.81429 0.71814 0.74223 0.91917 0.90109 0.94291 0.20591 0.19748 0.24096 1.17415 0.81431 0.72411 0.72539 0.90951 0.91239 0.93089 0.19207 0.21064 0.22372 0.50752 0.19962 0.51813 0.23442 0.51784 0.23937 0.50671 0.24049 0.49831 0.21010 0.51373 0.25800 0.51258 0.25260 0.51010 0.25663 0.50971 0.25466 0.48845 0.16853 0.48818 0.16637 -3.0841 1.6980 3.1014 4.6919 -72.2988 -77.8528 -81.4456 3.6160 10.9079 -2.4108 4.9003 -0.6537 -4.2466 3.6160 10.9079 -2.4108 -52.9913 44.6091 1.8354 -28.5584 8.6608 35.0671 -4.2951 -1.2810 6.8894 -7.8546 -1826.4573 -900.8282 -230.7345 -1.0972 101.0139 28.7272 -36.0872 13.6363 -39.0738 -479.2295 -350.5772 -188.8816 -19.2155 11.3537 -10.5703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:12,11,10,9,7,8,6,5,4,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:23SO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s7;s9;s10;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630707 0.000000 1.627079 2.829045 0.000000 1.853060 2.853131 2.745497 0.000000 1.898191 2.843886 2.922369 2.916149 0.000000 2.884963 4.158117 3.392546 3.460503 1.412904 0.000000 2.787714 2.970108 4.008916 3.891947 1.404888 2.501250 0.000000 4.131221 4.370334 5.219161 5.083302 2.432269 2.909439 1.415702 0.000000 4.167601 5.217662 4.743348 4.739677 2.382922 1.421384 2.813771 2.470288 0.000000 4.651516 5.304171 5.491392 5.405041 2.756748 2.478020 2.424172 1.419108 1.410703 0.000000 3.250960 4.814804 3.184291 3.395457 2.587428 1.514389 3.899897 4.423751 2.560149 3.866123 0.000000 5.330020 5.181532 6.497012 6.314960 3.834774 4.427206 2.555721 1.517804 3.863342 2.560223 5.941483 0.000000 2.831388 2.385816 4.172320 4.029055 2.164170 3.470765 1.095668 2.196516 3.908426 3.435017 4.751572 2.797093 0.000000 5.047720 6.224890 5.423199 5.450593 3.382828 2.166865 3.909671 3.455966 1.095983 2.173149 2.747610 4.732673 5.004407 0.000000 5.748229 6.356083 6.553291 6.454551 3.853485 3.459544 3.420768 2.175899 2.168817 1.096850 4.728619 2.762954 4.351673 2.488866 0.000000 3.148205 4.720733 3.230655 2.692529 2.901943 2.164175 4.240704 4.920349 3.289237 4.506030 1.105430 6.414038 4.972683 3.523090 5.400116 0.000000 3.148214 4.724979 2.548439 3.604387 2.925523 2.172897 4.263825 4.937911 3.292328 4.515662 1.104159 6.430925 4.994969 3.516711 5.405818 1.773469 0.000000 4.347262 5.891907 4.210381 4.385788 3.479758 2.163558 4.664701 4.913529 2.647635 4.056833 1.102245 6.402548 5.614309 2.371668 4.720881 1.795010 1.796222 0.000000 5.234136 4.751495 6.488483 6.281058 4.061814 4.944200 2.661988 2.179261 4.649127 3.476282 6.436550 1.102647 2.444351 5.610844 3.831812 6.816821 6.840550 7.039091 0.000000 6.033794 5.926006 7.291193 6.765342 4.485045 4.937337 3.295463 2.178139 4.219150 2.880077 6.423495 1.105971 3.578410 4.968611 2.814052 6.813874 7.053971 6.790099 1.784955 0.000000 6.000911 5.884073 6.988067 7.152115 4.472915 4.929982 3.282164 2.176314 4.220474 2.887648 6.417682 1.105943 3.554487 4.973990 2.831833 7.033456 6.818316 6.793383 1.783792 1.779650 0.000000 2.395412 2.833269 3.583928 1.034654 3.339623 4.075700 4.000595 5.179493 5.213698 5.671388 4.250502 6.243551 3.954891 5.993261 6.690361 3.545113 4.566714 5.205624 6.095048 6.602218 7.174164 0.000000 2.365843 3.335010 2.691650 1.035160 3.741707 4.174442 4.798116 6.025709 5.527058 6.303487 3.793315 7.278427 4.889996 6.156866 7.359429 3.018439 3.783447 4.753906 7.220241 7.772596 8.076015 1.720475 0.000000 1.2625813 0.6026585 0.4568933 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= 148 148 148 148 148 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 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= 4851 NPrTT= 24155 LenC2= 4543 LenP2D= 15262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.40D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -913.204005352574 -913.204201966418 -0.000196613845 -913.581946816197 -0.377744849779 -913.668286553348 -0.086339737151 -913.736116456869 -0.067829903521 -913.739134998319 -0.003018541450 -913.739398728359 -0.000263730040 -913.739601044760 -0.000202316402 -913.739605840195 -0.000004795434 -913.739606891855 -0.000001051660 -913.739554469933 0.000052421922 -913.739554797420 -0.000000327487 -913.739554730373 0.000000067047 -913.739554820169 -0.000000089796 -913.739554822239 -0.000000002070 -913.739554822404 -0.000000000165 -913.739554822453 -0.000000000050 -913.739554822411 0.000000000043 -913.739554822413 -0.000000000002 -913.739554822 19 9.118758464339e+02 -3.843911081076e+03 1.170619291093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21339125e+00 6.68025324e-01 1.22018800e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.033015381 0.040034547 0.097248107 -0.008594536 -0.176891939 -0.028426794 0.097667675 0.102897189 -0.109251278 0.017829302 0.006664960 0.041720809 -0.063809768 0.014749326 0.004886442 0.002789681 0.013867810 -0.000246607 0.005621439 -0.012980274 -0.000696655 -0.004480954 0.000808062 -0.000035108 0.004068576 0.001973886 -0.000494629 -0.006818760 -0.003017912 0.000380452 0.016866277 0.014353971 -0.005417301 -0.007571571 -0.009832531 -0.001094738 0.000536326 0.001869917 0.000088057 0.001165705 0.004298991 0.000260280 -0.004038219 0.000571272 0.000150534 0.002156210 -0.001387802 0.003416172 -0.002693663 -0.000781721 0.003668639 -0.005635260 0.002101059 0.001310000 0.002460736 -0.002344595 -0.000262904 -0.003349117 0.000722478 0.003137271 -0.003318668 0.001192688 -0.002642072 -0.010278802 -0.009929266 0.000786273 0.002442773 0.011059884 -0.008484952 0.176891939 0.035005158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -913.810019185717 -913.810059494261 -0.000040308544 -913.810045868735 0.000013625525 -913.810061276251 -0.000015407516 -913.810061911322 -0.000000635071 -913.810061931923 -0.000000020601 -913.810061954933 -0.000000023010 -913.810061956203 -0.000000001270 -913.810061956343 -0.000000000140 -913.810061956338 0.000000000005 -913.810061956 10 9.102574716036e+02 -3.770564240681e+03 1.135297165214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -88.307724 -18.766861 -18.766217 -14.034039 -9.960690 -9.946491 -9.937562 -9.929563 -9.926007 -9.925277 -9.905565 -9.895975 -7.898440 -5.918031 -5.917128 -5.915434 -0.979888 -0.882453 -0.821147 -0.809301 -0.736158 -0.711992 -0.666210 -0.638902 -0.605531 -0.562466 -0.538508 -0.481391 -0.468010 -0.456678 -0.443587 -0.430939 -0.404126 -0.395099 -0.390212 -0.377453 -0.373900 -0.366579 -0.342652 -0.331923 -0.324421 -0.322616 -0.275663 -0.257068 -0.251156 -0.243314 -0.241142 -0.232035 -0.231105 -0.086886 -0.078641 -0.053440 -0.023548 -0.002121 0.010418 0.053068 0.078273 0.087415 0.093835 0.114288 0.117951 0.123852 0.136284 0.143797 0.149359 0.166197 0.169069 0.175095 0.177933 0.204693 0.233617 0.237539 0.244134 0.252379 0.255337 0.289566 0.298146 0.299595 0.321982 0.340866 0.351969 0.354651 0.362740 0.382902 0.392071 0.393507 0.399032 0.409290 0.410211 0.419465 0.432950 0.438258 0.458699 0.493217 0.500205 0.527573 0.550346 0.563033 0.583303 0.606060 0.608869 0.630281 0.640622 0.673297 0.701244 0.720663 0.744255 0.769597 0.794743 0.800546 0.828889 0.839965 0.877448 0.896684 0.917776 0.934302 0.966683 0.976121 0.985120 1.025400 1.051276 1.053560 1.064416 1.094546 1.099162 1.146702 1.167441 1.195487 1.256545 1.292324 1.296260 1.406840 1.420445 1.558878 5.041486 5.065249 5.121704 7.366173 22.278673 22.528435 22.562261 22.612710 22.634714 22.662637 22.679374 22.777107 31.375679 41.424156 41.450919 191.606002 121.098324 29.118669 29.119086 22.047809 15.952578 15.955797 15.956372 15.953363 15.954763 15.954880 15.955976 15.955284 18.407791 17.470409 17.475857 17.477359 2.558640 2.845463 2.068051 1.525121 1.564340 1.750332 1.413119 2.328462 1.607823 1.544159 1.701358 1.438529 1.523535 1.656197 1.412219 1.859133 1.307978 2.363327 1.087039 0.951569 1.367743 1.118978 1.201588 1.455104 1.058753 1.428267 1.938819 1.327810 2.058453 2.217426 2.248430 2.076053 1.270602 3.069685 2.046760 1.457467 2.626237 2.848403 2.738458 1.271592 1.796453 1.101034 1.179233 1.232816 1.254996 1.090895 1.259995 1.226285 1.086755 1.211754 0.918609 1.056191 1.153662 0.996813 1.426848 1.397196 1.067324 1.579684 1.473992 1.523321 1.321151 1.309937 1.469057 1.909619 2.129084 2.109875 2.118226 2.061606 1.866623 2.167329 1.664608 1.409780 2.251440 1.987427 1.919420 1.955816 2.248787 2.091612 1.798097 2.395057 2.553091 2.391210 2.456169 3.177344 2.909347 2.326769 2.055571 2.210713 2.631215 2.546602 2.282398 2.667833 2.579878 2.583845 2.679456 2.556776 3.091799 3.072026 2.772420 3.133414 2.959187 3.027959 3.001565 2.939388 2.773829 2.935052 2.856902 2.895690 2.901491 3.002470 2.599526 3.017273 2.614063 2.771913 2.711082 4.634167 3.169877 4.705207 13.828458 13.872098 13.871454 29.740172 57.409646 57.414837 57.408368 57.399440 57.391999 57.392339 57.392652 57.385437 80.077696 105.856288 105.852323 495.381733 9.102574716036D+02 PT1420.400S Mon Dec 4 04:11:54 2017 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 S O O N C C C C C C C C H H H H H H H H H H H 1.110205 -0.568448 -0.566878 -0.808559 -0.259420 0.522807 -0.463718 0.514937 -0.396622 -0.358812 -0.856298 -0.817183 0.292869 0.247445 0.242792 0.252804 0.291595 0.228272 0.234826 0.233271 0.235632 0.343027 0.345454 0.00000 -9.94649 -9.93756 -9.92956 -9.92601 -9.92528 -9.90557 -9.89598 -7.89844 -5.91803 -5.91713 -5.91543 -0.97989 -0.88245 -0.82115 -0.80930 -0.73616 -0.71199 -0.66621 -0.63890 -0.60553 -0.56247 -0.53851 -0.48139 -0.46801 -0.45668 -0.44359 -0.43094 -0.40413 -0.39510 -0.39021 -0.37745 -0.37390 -0.36658 -0.34265 -0.33192 -0.32442 -0.32262 -0.27566 -0.25707 -0.25116 -0.24331 -0.24114 -0.23204 -0.23111 -0.08689 -0.07864 -0.05344 -0.02355 -0.00212 0.01042 0.05307 0.07827 0.08742 0.09383 0.11429 0.11795 0.12385 0.13628 0.14380 0.14936 0.16620 0.16907 0.17510 0.17793 0.20469 0.23362 0.23754 0.24413 0.25238 0.25534 0.28957 0.29815 0.29960 0.32198 0.34087 0.35197 0.35465 0.36274 0.38290 0.39207 0.39351 0.39903 0.40929 0.41021 0.41946 0.43295 0.43826 0.45870 0.49322 0.50020 0.52757 0.55035 0.56303 0.58330 0.60606 0.60887 0.63028 0.64062 0.67330 0.70124 0.72066 0.74425 0.76960 0.79474 0.80055 0.82889 0.83997 0.87745 0.89668 0.91778 0.93430 0.96668 0.97612 0.98512 1.02540 1.05128 1.05356 1.06442 1.09455 1.09916 1.14670 1.16744 1.19549 1.25654 1.29232 1.29626 1.40684 1.42044 1.55888 5.04149 5.06525 5.12170 7.36617 22.27867 22.52844 22.56226 22.61271 22.63471 22.66264 22.67937 22.77711 31.37568 41.42416 41.45092 191.60600 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 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 -88.30772 -18.76686 -18.76622 -14.03404 -9.96069 -9.94649 -9.93756 -9.92956 -9.92601 -9.92528 -9.90557 -9.89598 -7.89844 -5.91803 -5.91713 -5.91543 -0.97989 -0.88245 -0.82115 -0.80930 -0.73616 -0.71199 -0.66621 -0.63890 -0.60553 -0.56247 -0.53851 -0.48139 -0.46801 -0.45668 -0.44359 -0.43094 -0.40413 -0.39510 -0.39021 -0.37745 -0.37390 -0.36658 -0.34265 -0.33192 -0.32442 -0.32262 -0.27566 -0.25707 -0.25116 -0.24331 -0.24114 -0.23204 -0.23111 -0.08689 -0.07864 -0.05344 -0.02355 -0.00212 0.01042 0.05307 0.07827 0.08742 0.09383 0.11429 0.11795 0.12385 0.13628 0.14380 0.14936 0.16620 0.16907 0.17510 0.17793 0.20469 0.23362 0.23754 0.24413 0.25238 0.25534 0.28957 0.29815 0.29960 0.32198 0.34087 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-913.810062 9.549E-9 7.512E-5 4.4249177,-1.0066478,-3.4182699,2.2119993,8.1863737,-2.4570695 C01 [X(C8H11N1O2S1)] -1.318109 0.6069537 1.2558749 @ -0.000157201 0.000170252 0.000361638 -0.000011681 -0.000181120 -0.000028950 0.000090469 0.000096196 -0.000146406 -0.000081278 -0.000031976 -0.000215964 0.000216058 -0.000077117 -0.000005081 -0.000021906 0.000038653 0.000040647 -0.000080799 0.000030557 -0.000057239 0.000032669 -0.000053623 0.000007293 -0.000008500 -0.000014547 -0.000013731 0.000004770 0.000035093 -0.000006706 -0.000026296 0.000009085 0.000023763 0.000002821 0.000007496 -0.000009541 0.000006436 -0.000006939 0.000012560 0.000012392 0.000005358 0.000007736 -0.000003847 -0.000006546 0.000000032 0.000009966 -0.000002222 -0.000008976 0.000010473 -0.000004536 -0.000006947 -0.000000681 0.000002154 -0.000003839 -0.000000686 -0.000004993 -0.000005040 -0.000006043 -0.000002406 -0.000000186 -0.000003148 0.000002098 -0.000004852 -0.000006901 -0.000010605 0.000038463 0.000022911 -0.000000311 0.000021328 174.15609999999998 AuxInfo=1/0/N:12,11,10,9,7,8,6,5,4,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:23SO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s7;s9;s10;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000222871 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.15609999999998 0 1 AuxInfo=1/0/N:12,11,10,9,7,8,6,5,4,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:23SO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s7;s9;s10;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8635.inp" -scrdir="/scratch/" chk=000222871-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 000222871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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| 0.000340 0.000085 0.038553 0.012307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.245543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 811.1995083968 150 344 150 49 49 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 0 174.15609999999998 AuxInfo=1/0/N:12,11,10,9,7,8,6,5,4,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:23SO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s7;s9;s10;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630706 0.000000 1.627079 2.829045 0.000000 1.853061 2.853131 2.745497 0.000000 1.898190 2.843886 2.922368 2.916149 0.000000 2.884964 4.158117 3.392546 3.460503 1.412905 0.000000 2.787715 2.970108 4.008916 3.891947 1.404889 2.501251 0.000000 4.131221 4.370333 5.219161 5.083301 2.432269 2.909439 1.415701 0.000000 4.167602 5.217662 4.743348 4.739677 2.382923 1.421385 2.813771 2.470288 0.000000 4.651517 5.304171 5.491392 5.405041 2.756749 2.478021 2.424172 1.419109 1.410704 0.000000 3.250961 4.814804 3.184292 3.395458 2.587429 1.514389 3.899897 4.423750 2.560149 3.866123 0.000000 5.330020 5.181532 6.497013 6.314960 3.834774 4.427207 2.555721 1.517804 3.863343 2.560223 5.941483 0.000000 2.831388 2.385815 4.172320 4.029055 2.164170 3.470766 1.095668 2.196516 3.908426 3.435018 4.751572 2.797093 0.000000 5.047721 6.224890 5.423200 5.450594 3.382829 2.166865 3.909671 3.455965 1.095983 2.173148 2.747610 4.732673 5.004407 0.000000 5.748230 6.356083 6.553292 6.454551 3.853486 3.459545 3.420768 2.175899 2.168817 1.096850 4.728619 2.762954 4.351674 2.488865 0.000000 3.148206 4.720733 3.230655 2.692529 2.901944 2.164175 4.240704 4.920349 3.289238 4.506031 1.105430 6.414038 4.972683 3.523090 5.400116 0.000000 3.148214 4.724978 2.548439 3.604387 2.925522 2.172896 4.263825 4.937911 3.292328 4.515662 1.104159 6.430925 4.994969 3.516711 5.405818 1.773469 0.000000 4.347263 5.891907 4.210381 4.385789 3.479758 2.163557 4.664701 4.913529 2.647635 4.056833 1.102245 6.402549 5.614309 2.371669 4.720881 1.795010 1.796222 0.000000 5.234137 4.751495 6.488483 6.281058 4.061814 4.944200 2.661989 2.179262 4.649128 3.476282 6.436550 1.102647 2.444352 5.610844 3.831812 6.816821 6.840550 7.039091 0.000000 6.033794 5.926005 7.291193 6.765341 4.485045 4.937337 3.295462 2.178139 4.219150 2.880077 6.423495 1.105971 3.578410 4.968610 2.814052 6.813874 7.053971 6.790099 1.784955 0.000000 6.000912 5.884073 6.988067 7.152115 4.472915 4.929982 3.282164 2.176315 4.220474 2.887648 6.417682 1.105943 3.554487 4.973989 2.831833 7.033456 6.818316 6.793383 1.783791 1.779651 0.000000 2.395412 2.833269 3.583928 1.034654 3.339622 4.075699 4.000595 5.179493 5.213699 5.671388 4.250503 6.243551 3.954890 5.993261 6.690361 3.545114 4.566713 5.205624 6.095048 6.602217 7.174164 0.000000 2.365844 3.335010 2.691650 1.035161 3.741707 4.174442 4.798116 6.025709 5.527059 6.303488 3.793316 7.278428 4.889996 6.156867 7.359429 3.018439 3.783447 4.753905 7.220242 7.772596 8.076015 1.720476 0.000000 C8H11NO2S 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 0 174.15609999999998 AuxInfo=1/0/N:12,11,10,9,7,8,6,5,4,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:23SO1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s7;s9;s10;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2625810 0.6026584 0.4568933 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= 4851 NPrTT= 24155 LenC2= 4543 LenP2D= 15262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.40D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -913.229715819228 -912.823170231347 0.406545587882 -913.293549464352 -0.470379233006 -913.536296152079 -0.242746687727 -913.788841834310 -0.252545682231 -913.802437881064 -0.013596046754 -913.808642769035 -0.006204887970 -913.809729538307 -0.001086769272 -913.810082305659 -0.000352767352 -913.810119168250 -0.000036862591 -913.810120965569 -0.000001797319 -913.810049637904 0.000071327665 -913.810049444369 0.000000193535 -913.810049787873 -0.000000343504 -913.810049852827 -0.000000064954 -913.810049908160 -0.000000055334 -913.810049912438 -0.000000004277 -913.810049912977 -0.000000000540 -913.810049913037 -0.000000000060 -913.810049913049 -0.000000000012 -913.810049913 20 9.102574696536e+02 -3.770564108932e+03 1.135297080968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 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= 6.87D-15 1.39D-09 XBig12= 3.07D+02 8.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 1.55D+02 2.57D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 5.72D-01 1.08D-01. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 2.33D-04 1.88D-03. 46 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 2.99D-08 2.06D-05. 8 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 3.17D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 1.08D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.846 6.977 132.792 0.486 -1.045 79.460 288.142 24.835 305.983 -14.949 -5.605 161.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.100S Mon Dec 4 04:15:42 2017 -88.30772 -18.76686 -18.76621 -14.03404 -9.96069 -9.94649 -9.93756 -9.92956 -9.92601 -9.92528 -9.90557 -9.89598 -7.89844 -5.91803 -5.91713 -5.91543 -0.97989 -0.88245 -0.82115 -0.80930 -0.73616 -0.71199 -0.66621 -0.63890 -0.60553 -0.56247 -0.53851 -0.48139 -0.46801 -0.45668 -0.44359 -0.43094 -0.40413 -0.39510 -0.39021 -0.37745 -0.37390 -0.36658 -0.34265 -0.33192 -0.32443 -0.32262 -0.27567 -0.25707 -0.25115 -0.24331 -0.24114 -0.23204 -0.23110 -0.08689 -0.07864 -0.05344 -0.02355 -0.00212 0.01043 0.05307 0.07827 0.08741 0.09381 0.11429 0.11795 0.12385 0.13628 0.14379 0.14936 0.16619 0.16907 0.17509 0.17793 0.20469 0.23360 0.23757 0.24414 0.25236 0.25534 0.28956 0.29804 0.29959 0.32201 0.34086 0.35197 0.35465 0.36271 0.38291 0.39200 0.39345 0.39901 0.40930 0.41021 0.41946 0.43294 0.43825 0.45869 0.49322 0.50019 0.52756 0.55035 0.56302 0.58330 0.60606 0.60887 0.63028 0.64068 0.67330 0.70123 0.72065 0.74430 0.76960 0.79472 0.80054 0.82891 0.83994 0.87745 0.89668 0.91778 0.93429 0.96668 0.97613 0.98511 1.02538 1.05127 1.05357 1.06441 1.09455 1.09917 1.14673 1.16742 1.19548 1.25653 1.29231 1.29625 1.40686 1.42044 1.55889 5.04150 5.06524 5.12170 7.36618 22.27867 22.52843 22.56226 22.61271 22.63472 22.66263 22.67937 22.77710 31.37567 41.42416 41.45092 191.60600 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 S O O N C C C C C C C C H H H H H H H H H H H 0.928813 -0.540726 -0.537558 -0.712156 -0.197429 0.479192 -0.452301 0.470601 -0.387250 -0.350343 -0.809120 -0.800871 0.304571 0.240810 0.236707 0.270372 0.276595 0.218097 0.234754 0.233106 0.236080 0.322817 0.335238 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N C C C C C C C C 0.928813 -0.540726 -0.537558 -0.054101 -0.197429 0.479192 -0.147729 0.470601 -0.146440 -0.113636 -0.044055 -0.096931 0.00000 -1.30471172e+00 6.99381041e-01 1.22130736e+00 1.59846310e+02 6.97732045e+00 1.32792115e+02 4.86431511e-01 -1.04497367e+00 7.94597969e+01 -14.8835 -5.4966 -0.0013 0.0025 0.0027 7.2426 27.1416 54.2627 100.8067 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 27.0742 54.2501 100.7165 118.8189 138.7122 150.6198 169.9140 212.6588 242.5616 256.2671 285.2999 305.0737 310.3799 330.0683 409.1466 443.6528 448.3081 458.0031 490.6243 558.4331 662.7090 707.6805 732.2393 802.3538 810.6072 834.1009 850.8956 910.5013 914.1647 973.4675 975.9243 1012.4911 1019.1748 1049.0614 1055.4536 1066.7724 1154.3512 1213.6105 1224.7266 1276.3362 1352.1456 1397.8224 1400.3933 1402.2495 1457.3910 1467.8491 1470.9639 1482.9184 1492.5431 1534.2506 1561.0168 1622.9630 2981.2891 2987.9863 3060.0191 3072.4788 3092.8824 3099.7801 3123.8429 3142.7247 3148.0352 3351.7874 3516.4090 1.0314 5.1110 2.6503 1.5159 2.1298 4.3518 1.7160 5.8486 4.5474 2.3244 3.8335 3.2400 4.2072 5.7454 6.1440 3.6329 3.5881 4.5905 4.2632 3.7796 6.9176 3.2045 4.3493 13.4111 1.5375 1.2694 4.9025 4.4844 1.3065 1.3470 1.5675 1.5590 2.1484 1.5545 1.5163 1.4498 1.3137 1.6051 7.0959 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