Gaussian 09 GINC-KIMIK2024 CBGUSER 000264906 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.15089999999992 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s6;s10;s6;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13302.inp" -scrdir="/scratch/" chk=000264906.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 000264906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 14 2 3 6 8 7 7 14 16 9 9 10 11 12 15 13 17 13 18 19 20 21 22 1.4397 1.4539 1.7116 1.7676 1.2152 1.2211 1.4827 1.034 1.4932 1.3981 1.3941 1.3985 1.404 1.1012 1.4012 1.0953 1.3949 1.0919 1.092 1.1046 1.1082 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 14 4 4 5 1 1 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 6 6 6 20 20 21 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 6 8 6 8 8 14 16 16 5 9 9 9 10 10 8 11 11 12 15 15 13 17 17 13 18 18 12 19 19 20 21 22 21 22 22 119.2229 111.7306 108.3125 106.8053 106.1495 103.3518 115.9048 116.9664 111.3149 125.5662 117.8612 116.549 124.2712 117.0088 118.6618 120.6964 117.6321 121.6636 120.4817 119.9237 119.5921 119.0138 120.2765 120.7089 120.1723 119.6164 120.2104 119.9981 119.6227 120.3791 108.8525 110.702 113.7187 107.2014 108.2086 107.9311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 6 6 1 1 1 16 16 16 4 4 5 5 1 1 10 10 1 1 9 9 7 7 8 8 8 8 15 15 9 9 17 17 10 10 18 18 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 16 14 16 14 16 9 10 9 10 9 10 20 21 22 20 21 22 8 11 8 11 7 11 7 11 12 15 12 15 13 17 13 17 13 18 13 18 12 19 12 19 11 19 11 19 104.7211 -29.7459 -27.298 -161.7651 -139.0326 86.5004 42.7472 -134.4342 171.887 -5.2944 -75.8977 106.9209 159.7009 42.1134 -79.5903 -63.3591 179.0534 57.3497 -159.8122 21.1929 21.8537 -157.1412 4.8713 -176.175 -177.9906 0.9631 177.1121 -2.3086 -0.2335 -179.6542 178.0408 -2.276 -0.9438 178.7395 -0.4976 179.8373 178.9249 -0.7401 0.1893 -179.9064 -179.4926 0.4117 0.5182 -179.3854 -179.8187 0.2777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 5085 LenP2D= 17070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.79D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00514 0.00559 0.00654 0.01185 0.01443 0.01675 0.01820 0.02074 0.02089 0.02099 0.02109 0.02121 0.02144 0.05043 0.06811 0.07768 0.09056 0.10705 0.10795 0.11718 0.12447 0.14066 0.15411 0.15937 0.15998 0.16001 0.16028 0.16071 0.16368 0.18290 0.20611 0.22011 0.22625 0.23659 0.24863 0.25192 0.25658 0.26593 0.27477 0.32786 0.32831 0.33183 0.33448 0.33689 0.34187 0.34558 0.34591 0.35060 0.39690 0.41566 0.42126 0.45192 0.45723 0.46150 0.48655 0.51901 0.70863 0.85246 0.96449 0.97346 RFO step: Lambda=-5.64435244D-07. 1 2 3 0.00161433 0.00000197 0.00000000 0.00000180 0.00000112 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.07242 3.07992 3.50440 3.64552 2.42873 2.44105 2.80387 1.95680 2.80323 2.66665 2.65103 2.67193 2.67251 2.07124 2.66263 2.06645 2.67089 2.06813 2.06784 2.08795 2.08270 2.09297 2.07117 2.03937 1.90658 1.81963 1.82599 1.76639 1.97529 1.83705 2.02076 2.16327 2.06129 2.05836 2.19870 1.97444 2.10338 2.14369 2.04263 2.09615 2.08564 2.06737 2.12999 2.08600 2.06955 2.12761 2.09778 2.08552 2.09983 2.09721 2.08795 2.09802 1.85563 1.89790 2.00164 1.88902 1.90756 1.90868 1.55048 -0.67279 -0.77276 -2.99602 -2.66492 1.39500 0.79625 -2.22110 3.03093 0.01359 -1.36505 1.90079 2.90089 0.87047 -1.27221 -1.25921 2.99355 0.85087 -2.80734 0.37494 0.35786 -2.74305 0.18286 -3.00062 -3.09141 0.00829 3.03447 -0.08672 0.00956 -3.11163 3.08640 -0.04806 -0.01567 3.13306 -0.02000 3.13309 3.10043 -0.02966 0.00523 -3.13456 3.13945 -0.00035 0.01263 -3.13077 -3.14056 -0.00077 -0.00007 -0.00008 0.00012 -0.00002 0.00000 -0.00019 -0.00001 -0.00001 0.00004 -0.00007 -0.00003 0.00001 0.00008 -0.00003 0.00007 0.00000 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00005 -0.00010 0.00003 0.00007 0.00000 -0.00005 0.00005 -0.00007 0.00002 0.00009 -0.00003 -0.00005 -0.00032 0.00023 0.00009 -0.00011 0.00012 -0.00001 -0.00005 0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00007 0.00001 0.00000 0.00007 0.00006 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 -0.00004 -0.00011 0.00105 0.00043 -0.00012 -0.00034 -0.00021 -0.00006 -0.00003 -0.00005 -0.00008 0.00008 0.00016 -0.00011 0.00002 0.00000 0.00005 0.00001 0.00002 0.00003 -0.00007 0.00012 0.00071 -0.00091 0.00011 0.00013 0.00013 -0.00020 -0.00018 -0.00053 -0.00023 -0.00003 -0.00006 0.00008 -0.00088 0.00048 0.00041 -0.00002 0.00025 -0.00025 -0.00025 0.00028 -0.00003 0.00003 0.00005 -0.00008 -0.00001 0.00008 -0.00008 0.00008 -0.00004 -0.00004 0.00000 0.00005 0.00025 0.00000 -0.00017 -0.00013 0.00162 0.00246 0.00127 0.00210 0.00116 0.00199 -0.00190 -0.00196 -0.00089 -0.00095 -0.00078 -0.00084 0.00151 0.00148 0.00144 0.00043 0.00041 0.00036 0.00181 0.00232 0.00243 0.00294 0.00046 -0.00006 0.00052 0.00000 0.00021 0.00037 0.00026 0.00042 -0.00068 -0.00069 -0.00019 -0.00019 -0.00033 -0.00015 -0.00049 -0.00030 0.00012 0.00022 0.00012 0.00022 0.00014 0.00004 -0.00004 -0.00015 -0.00007 -0.00011 0.00076 -0.00010 0.00010 -0.00005 0.00018 0.00010 0.00015 -0.00001 -0.00007 -0.00006 0.00002 0.00003 0.00011 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00013 -0.00018 0.00005 0.00037 -0.00030 -0.00014 -0.00027 -0.00065 -0.00005 0.00051 -0.00035 -0.00014 -0.00018 0.00013 0.00006 0.00017 -0.00016 0.00000 0.00000 -0.00006 0.00005 -0.00004 0.00003 0.00000 -0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00007 0.00025 -0.00003 -0.00001 -0.00005 -0.00009 0.00086 0.00158 0.00047 0.00119 0.00073 0.00146 -0.00047 -0.00051 -0.00047 -0.00051 -0.00021 -0.00025 0.00091 0.00083 0.00077 -0.00025 -0.00032 -0.00038 -0.00078 -0.00105 -0.00112 -0.00139 -0.00006 0.00022 -0.00001 0.00026 -0.00025 -0.00009 -0.00027 -0.00011 0.00011 0.00014 -0.00016 -0.00013 0.00017 0.00000 0.00001 -0.00017 0.00007 0.00001 0.00004 -0.00002 -0.00008 -0.00002 0.00010 0.00016 -0.00011 -0.00023 0.00182 0.00033 -0.00002 -0.00039 -0.00003 0.00004 0.00013 -0.00006 -0.00015 0.00002 0.00017 -0.00009 0.00013 0.00000 0.00008 0.00001 0.00002 0.00005 -0.00004 0.00011 0.00084 -0.00108 0.00015 0.00050 -0.00017 -0.00035 -0.00045 -0.00119 -0.00029 0.00047 -0.00042 -0.00006 -0.00107 0.00061 0.00046 0.00015 0.00010 -0.00026 -0.00025 0.00023 0.00002 -0.00001 0.00008 -0.00007 -0.00005 0.00008 -0.00003 0.00010 -0.00005 -0.00005 -0.00008 0.00030 0.00022 -0.00001 -0.00023 -0.00021 0.00248 0.00404 0.00174 0.00329 0.00189 0.00345 -0.00237 -0.00247 -0.00136 -0.00146 -0.00099 -0.00109 0.00241 0.00231 0.00221 0.00018 0.00008 -0.00003 0.00102 0.00126 0.00131 0.00155 0.00040 0.00016 0.00050 0.00026 -0.00003 0.00027 -0.00001 0.00030 -0.00058 -0.00055 -0.00035 -0.00033 -0.00016 -0.00015 -0.00047 -0.00047 0.00019 0.00023 0.00016 0.00020 0.00007 0.00003 0.00006 0.00002 3.07231 3.07969 3.50622 3.64586 2.42871 2.44066 2.80384 1.95684 2.80336 2.66659 2.65088 2.67195 2.67268 2.07115 2.66276 2.06645 2.67097 2.06814 2.06786 2.08800 2.08266 2.09309 2.07201 2.03829 1.90674 1.82013 1.82581 1.76604 1.97484 1.83586 2.02048 2.16374 2.06088 2.05830 2.19763 1.97504 2.10385 2.14384 2.04273 2.09589 2.08538 2.06759 2.13001 2.08599 2.06964 2.12754 2.09773 2.08561 2.09979 2.09731 2.08790 2.09797 1.85555 1.89821 2.00186 1.88901 1.90734 1.90847 1.55296 -0.66875 -0.77102 -2.99273 -2.66302 1.39845 0.79388 -2.22357 3.02957 0.01213 -1.36604 1.89970 2.90331 0.87279 -1.27000 -1.25903 2.99363 0.85084 -2.80632 0.37620 0.35917 -2.74149 0.18326 -3.00047 -3.09091 0.00855 3.03444 -0.08645 0.00955 -3.11133 3.08582 -0.04861 -0.01602 3.13273 -0.02016 3.13294 3.09996 -0.03013 0.00543 -3.13433 3.13961 -0.00014 0.01270 -3.13075 -3.14050 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000058 0.007594 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.779595e-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 1 1 1 1 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 14 2 3 6 8 7 7 14 16 9 9 10 11 12 15 13 17 13 18 19 20 21 22 1.6259 1.6298 1.8544 1.9291 1.2852 1.2917 1.4837 1.0355 1.4834 1.4111 1.4029 1.4139 1.4142 1.0961 1.409 1.0935 1.4134 1.0944 1.0943 1.1049 1.1021 1.1076 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 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 2 2 2 3 3 6 1 1 14 4 4 5 1 1 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 6 6 6 20 20 21 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 6 8 6 8 8 14 16 16 5 9 9 9 10 10 8 11 11 12 15 15 13 17 17 13 18 18 12 19 19 20 21 22 21 22 22 118.6693 116.8475 109.2393 104.2574 104.6214 101.2064 113.1758 105.255 115.7813 123.946 118.1035 117.9356 125.976 113.1269 120.5148 122.8242 117.0343 120.1004 119.4982 118.4515 122.0395 119.5188 118.5766 121.9033 120.1939 119.4916 120.3112 120.1615 119.6308 120.2076 106.3197 108.7419 114.6856 108.2328 109.2954 109.3594 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 2 2 3 3 8 8 2 2 3 3 6 6 1 1 1 16 16 16 4 4 5 5 1 1 10 10 1 1 9 9 7 7 8 8 8 8 15 15 9 9 17 17 10 10 18 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 14 16 14 16 14 16 9 10 9 10 9 10 20 21 22 20 21 22 8 11 8 11 7 11 7 11 12 15 12 15 13 17 13 17 13 18 13 18 12 19 12 19 11 19 11 88.8357 -38.5479 -44.2759 -171.6596 -152.6886 79.9278 45.6215 -127.2597 173.6597 0.7785 -78.2115 108.9073 166.209 49.8744 -72.8922 -72.1477 171.5177 48.7511 -160.8489 21.4824 20.5036 -157.1651 10.4772 -171.9231 -177.1248 0.4749 173.8625 -4.9687 0.5477 -178.2835 176.8377 -2.7535 -0.8979 179.5109 -1.1459 179.5129 177.6418 -1.6994 0.2999 -179.597 179.8771 -0.0198 0.7237 -179.38 -179.9406 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.15089999999992 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s6;s10;s6;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439740 0.000000 1.453881 2.496090 0.000000 4.324322 3.957136 5.689652 0.000000 2.741046 2.511757 4.191344 2.166551 0.000000 1.711627 2.612910 2.546053 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-0.70655 -1.03849 -0.65326 -0.17560 0.96966 1.46164 -0.62890 0.20551 -0.14102 0.03329 -0.10457 0.15729 -0.48039 -0.05138 0.04202 -0.00141 -0.21033 0.03236 0.05256 0.12190 -0.07175 0.13479 -0.00964 -0.26229 -0.17112 0.12953 0.09976 0.00558 -0.06059 0.14320 0.02818 -0.27796 0.00394 -0.13729 0.22502 -0.21650 -0.04330 -0.18718 0.02933 0.04635 0.09120 0.11344 -0.07786 0.13775 0.03541 -0.13645 0.09072 0.22095 -0.14362 -0.12948 0.25973 -0.03771 -0.58408 -0.42225 -0.01929 0.58424 -1.37375 0.20027 -0.78762 -0.15192 -0.87128 0.54763 0.30353 0.02376 -1.63685 0.84590 0.05773 -0.62258 -0.08113 -0.11583 0.10786 -0.06968 0.05873 0.01469 0.09240 0.02592 0.05896 0.00958 0.02586 -0.09234 0.03312 0.00637 0.02996 -0.19959 -0.02789 0.01265 0.01344 0.00600 0.00060 0.00828 0.00227 0.01123 -0.00729 0.00858 0.00701 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74090 1.22758 0.97498 1.00617 1.15362 0.40285 1.79965 1.80087 1.79853 0.20855 0.20708 0.20875 0.74466 0.76289 0.72843 0.47896 0.21471 0.43234 1.13253 0.85903 0.95819 1.01859 1.22324 1.08527 1.10595 0.44757 0.33717 0.34582 1.13252 0.85906 0.95599 1.02722 1.20292 0.99285 1.21692 0.44785 0.28851 0.45283 1.13261 0.85891 0.98425 0.90793 1.16172 1.13121 1.05418 0.31360 0.27780 0.33704 1.13258 0.85893 0.97856 0.91477 0.94826 1.37173 1.03954 0.16769 0.43561 0.33259 1.15935 0.83099 0.82816 0.79759 1.07252 1.02696 0.95995 0.36119 0.26470 0.26407 1.15948 0.83055 0.89848 0.56812 0.97395 1.02119 0.99093 0.08671 0.17190 0.26166 1.17424 0.81379 0.74689 0.54514 0.87805 0.94891 0.83516 -0.08122 0.12068 0.22438 1.17436 0.81382 0.76719 0.35596 0.93847 0.79981 0.84766 -0.26071 -0.03768 0.19473 1.17437 0.81402 0.75577 0.56106 0.94203 0.93734 0.74006 -0.02248 0.11336 0.20893 1.17437 0.81403 0.75775 0.55156 0.91776 0.96040 0.74627 0.07391 0.11478 0.21325 1.17441 0.81410 0.76028 0.52760 0.91985 0.95437 0.73769 -0.01412 0.11551 0.22419 1.17440 0.81411 0.75965 0.52923 0.95803 0.91504 0.74297 0.13364 -0.05852 0.22741 1.17425 0.81449 0.73153 0.69196 0.81908 0.93541 0.92833 0.10475 0.20324 0.19254 0.50217 0.20048 0.47774 0.15630 0.50535 0.20734 0.51430 0.23271 0.51423 0.23451 0.50899 0.25163 0.50344 0.22499 0.51322 0.24950 -3.7127 2.9718 3.3146 5.7968 -76.0399 -93.9882 -90.6346 -7.3625 9.3854 -1.6854 10.8477 -7.1006 -3.7471 -7.3625 9.3854 -1.6854 -54.6148 10.1347 -12.9950 -24.2545 -1.7252 22.1537 0.0053 -15.1449 -0.3406 4.5903 -1760.9081 -1158.4772 -373.5355 -87.2506 -57.5513 -126.3126 -2.9859 -100.8444 -4.9151 -520.8497 -395.3441 -254.7979 2.1523 -30.9977 -3.3488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.15089999999992 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s6;s10;s6;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625856 0.000000 1.629823 2.800408 0.000000 4.591641 4.363603 6.091905 0.000000 2.970705 2.962280 4.575497 2.274764 0.000000 1.854449 2.967440 2.753909 4.959224 2.860522 0.000000 3.372871 3.394124 4.881648 1.285228 1.291746 3.708603 0.000000 1.929128 2.903786 2.822271 3.657226 2.883717 2.924216 2.541883 0.000000 2.985159 3.472429 4.173345 2.376657 2.380019 3.672791 1.483408 1.411130 0.000000 2.795617 3.938819 2.905811 4.809375 4.267866 3.816161 3.820265 1.402866 2.443292 0.000000 4.277894 4.781405 5.240610 2.770427 3.605198 4.959810 2.471102 2.447806 1.413924 2.832615 0.000000 4.143315 5.132270 4.295162 5.014371 5.049141 5.056118 4.297137 2.433493 2.815811 1.414231 2.446238 0.000000 4.731712 5.474878 5.284895 4.174099 4.784285 5.530454 3.771763 2.815930 2.438780 2.451167 1.409004 1.413373 0.000000 2.793962 3.734978 3.055269 6.374001 4.186269 1.483744 5.145526 4.235920 5.126639 4.913706 6.406123 6.226784 6.871553 0.000000 2.804771 4.078814 2.286918 5.764171 4.932740 3.853463 4.692329 2.152776 3.424380 1.096052 3.927942 2.201368 3.456721 4.663716 0.000000 2.349836 3.003633 3.606690 4.338500 2.109306 1.035492 3.180484 3.190115 3.546710 4.325649 4.865477 5.449828 5.673483 2.147142 4.574532 0.000000 5.142413 5.451781 6.240451 2.415137 3.877453 5.703766 2.636628 3.428075 2.161969 3.925728 1.093517 3.449359 2.193086 7.180941 5.020700 5.441698 0.000000 4.961887 6.012037 4.804421 6.084116 6.120829 5.872504 5.391336 3.422579 3.910203 2.172942 3.439066 1.094407 2.180982 6.916379 2.534727 6.371033 4.360208 0.000000 5.824227 6.528567 6.321904 4.824386 5.729953 6.590109 4.639261 3.910184 3.429859 3.443374 2.169621 2.179749 1.094255 7.929430 4.366893 6.709926 2.528026 2.516274 0.000000 3.729980 4.729329 4.001615 6.827010 4.637173 2.084134 5.634635 4.899898 5.674570 5.540553 6.879124 6.756088 7.346556 1.104895 5.335503 2.534913 7.598873 7.420957 8.360525 0.000000 2.880150 4.001962 2.518730 6.988435 4.921662 2.113526 5.719260 4.321111 5.434973 4.704415 6.639040 6.045235 6.892737 1.102116 4.220359 3.019882 7.522912 6.593372 7.937068 1.788142 0.000000 3.173538 3.641576 3.524678 6.652728 4.418933 2.191074 5.493945 4.861329 5.675683 5.662827 7.033077 7.015440 7.609252 1.107554 5.420290 2.527614 7.753301 7.747934 8.688950 1.804496 1.802945 0.000000 0.8670455 0.5230532 0.3838540 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 5026 LenP2D= 16688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.30D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1078.10275591929 -1078.19101875986 -0.088262840565 -1078.17326450751 0.017754252348 -1076.88359728043 1.289667227078 -1076.88356522148 0.000032058954 -1076.72582184247 0.157743379005 -1074.92902183881 1.796800003665 -1070.75493684959 4.174084989215 -1078.44364766638 -7.688710816786 -1077.74443727673 0.699210389646 -1078.64158167490 -0.897144398166 -1078.67231205739 -0.030730382492 -1078.74248416130 -0.070172103908 -1078.74803014274 -0.005545981445 -1078.74845829036 -0.000428147620 -1078.74856862985 -0.000110339490 -1078.74860575656 -0.000037126703 -1078.74862206997 -0.000016313410 -1078.74862835066 -0.000006280692 -1078.74862904988 -0.000000699220 -1078.74862915134 -0.000000101456 -1078.74862915975 -0.000000008416 -1078.74862916224 -0.000000002485 -1078.74862916233 -0.000000000090 -1078.74862916235 -0.000000000023 -1078.74862916 25 1.076716415749e+03 -4.723273830647e+03 1.475377971333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46070689e+00 1.16921071e+00 1.30405464e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.056972251 -0.022001591 0.108731413 0.043639832 -0.136841673 -0.135873977 0.061983286 0.161641719 -0.027627722 -0.061042017 -0.070554619 -0.025460129 0.078096623 -0.017050633 0.035112140 0.028180973 -0.007015556 0.049069802 -0.025511079 0.067050667 -0.001890447 -0.041430033 0.005066819 0.009033612 -0.003886467 -0.004809400 -0.002185089 0.004008818 0.017396285 -0.000794657 -0.007322799 -0.006359957 -0.000464993 0.001007446 0.010240832 -0.000755558 -0.011383256 -0.003404400 0.000660731 0.000873454 0.011115965 0.005695478 -0.000346363 -0.005263078 -0.000197425 -0.009426102 0.006587676 -0.010234213 0.002830541 -0.000420058 0.000002683 -0.000263961 0.001635764 -0.000104307 -0.001653578 0.000242983 0.000258401 -0.002183750 -0.001097268 -0.000297583 -0.001591949 -0.004185937 -0.000125608 0.002392633 -0.001974539 -0.002552555 0.161641719 0.041516700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.83307969138 -1078.83314559635 -0.000065904977 -1078.83309792200 0.000047674348 -1078.83314971883 -0.000051796829 -1078.83315207588 -0.000002357043 -1078.83315234969 -0.000000273810 -1078.83315240816 -0.000000058471 -1078.83315241829 -0.000000010132 -1078.83315241900 -0.000000000711 -1078.83315241904 -0.000000000040 -1078.83315241904 0.000000000004 -1078.83315242 11 1.074789469209e+03 -4.619239510335e+03 1.424964098839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314169 -18.828346 -18.827139 -18.774756 -18.774563 -14.238608 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105.838961 495.384705 1.074789469209D+03 PT2010.100S Mon Mar 5 20:08:55 2018 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 S O O O O N N C C C C C C C H H H H H H H H 1.108480 -0.513371 -0.576672 -0.159250 -0.180248 -0.565472 0.037024 -0.206027 0.406389 -0.224459 -0.324083 -0.213878 -0.195963 -0.595575 0.297354 0.365969 0.287308 0.252989 0.251261 0.239382 0.271567 0.237275 0.00000 -14.23861 -14.04502 -10.01230 -9.99414 -9.96581 -9.96211 -9.96028 -9.95953 -9.93890 -7.90457 -5.92411 -5.92296 -5.92201 -1.13852 -0.98810 -0.98180 -0.88852 -0.84848 -0.84159 -0.76941 -0.74365 -0.68154 -0.65964 -0.61382 -0.59343 -0.56641 -0.53170 -0.49592 -0.49281 -0.48369 -0.46850 -0.45665 -0.44553 -0.43606 -0.43505 -0.40263 -0.39429 -0.38261 -0.37683 -0.36407 -0.36315 -0.29750 -0.29071 -0.28652 -0.28278 -0.27293 -0.26252 -0.26188 -0.25185 -0.24379 -0.22803 -0.16316 -0.10460 -0.09674 -0.07959 -0.04441 -0.02605 0.00972 0.04018 0.05777 0.07201 0.09323 0.10018 0.10350 0.11293 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1S|2S 0.74106 1.22733 0.97833 1.00466 1.14743 0.59600 1.79698 1.79700 1.79582 0.20995 0.20811 0.20956 0.69046 0.70895 0.68171 0.52804 0.29978 0.43607 1.13289 0.85887 0.98290 1.01526 1.20555 1.04987 0.99555 0.48693 0.40197 0.36710 1.13285 0.85890 0.97874 1.01747 1.19199 0.83774 1.23622 0.49322 0.29369 0.50445 1.13278 0.85879 0.99414 0.93230 1.13089 1.10159 1.04946 0.32852 0.29671 0.35233 1.13273 0.85886 0.98644 0.93646 0.90814 1.36335 1.02427 0.20165 0.45571 0.34509 1.15973 0.83057 0.86153 0.84675 1.04212 1.03942 0.84858 0.30726 0.25686 0.29424 1.15965 0.83049 0.89380 0.64856 0.95050 0.99594 0.96516 0.09936 0.15733 0.27093 1.17446 0.81382 0.74691 0.60676 0.80658 0.93430 0.81320 -0.04589 0.09140 0.22476 1.17437 0.81391 0.76617 0.37274 0.92958 0.79477 0.85205 -0.26649 -0.07262 0.20087 1.17440 0.81404 0.75862 0.56057 0.93846 0.93655 0.73740 -0.01624 0.10316 0.21237 1.17440 0.81403 0.75999 0.55654 0.90670 0.96170 0.74112 0.07291 0.11793 0.21351 1.17445 0.81411 0.76168 0.53999 0.91191 0.95126 0.72907 -0.00626 0.11518 0.22509 1.17442 0.81414 0.75940 0.53568 0.95483 0.90682 0.74203 0.13133 -0.05293 0.22926 1.17426 0.81447 0.73507 0.69539 0.79349 0.95550 0.93561 0.08359 0.21157 0.19525 0.50058 0.18603 0.48375 0.16544 0.50508 0.20425 0.51236 0.23350 0.51244 0.23635 0.50544 0.24473 0.50491 0.21748 0.50987 0.25392 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 S O O O O N N C C C C C C C H H H H H H H H 0.942766 -0.496885 -0.545283 -0.177516 -0.212707 -0.487065 0.028283 -0.166302 0.434659 -0.219314 -0.318834 -0.216483 -0.194990 -0.594197 0.313392 0.350811 0.290673 0.254138 0.251210 0.249835 0.277608 0.236202 0.00000 -1.53969489e+00 1.04242316e+00 1.24504874e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9135 2.6496 3.1646 5.6878 -73.4024 -96.4049 -91.8681 -8.7919 11.0284 -1.4881 13.8228 -9.1798 -4.6430 -8.7919 11.0284 -1.4881 -51.1575 0.8105 -15.2970 -28.1140 -3.2700 24.3677 0.9797 -17.5568 -5.3284 5.4326 -1900.1768 -1252.7326 -413.9010 -117.8523 -44.6301 -171.1704 14.4389 -113.2679 8.7424 -565.8106 -427.7766 -275.6300 5.9901 -37.6483 -12.0460 0 -1078.8331524 7.275E-9 7.346E-5 10.2768796,-6.8249488,-3.4519308,-6.5365379,8.1993792,-1.1063831 C01 [X(C7H8N2O4S1)] -1.5396949 1.0424232 1.2450487 @ 0.000025140 0.000048977 -0.000238525 -0.000030569 -0.000021899 0.000114916 -0.000041477 -0.000065284 0.000005752 -0.000024093 0.000033169 -0.000023882 -0.000151558 0.000084043 -0.000103048 0.000033298 -0.000094621 0.000171396 0.000269853 -0.000135210 0.000133746 -0.000108181 0.000185714 0.000000391 0.000068395 -0.000041033 -0.000019966 0.000083933 0.000001189 0.000025819 0.000011868 -0.000042976 -0.000000146 -0.000045636 0.000039686 0.000002083 -0.000041790 0.000006255 0.000004810 -0.000063362 0.000048439 0.000002058 -0.000023967 -0.000022780 0.000003119 0.000008950 0.000002459 -0.000077465 0.000000139 0.000001551 -0.000006280 -0.000013537 -0.000000209 0.000016723 -0.000010466 -0.000007257 0.000009220 0.000006761 -0.000006681 -0.000004549 0.000014530 -0.000011535 0.000002579 0.000031767 -0.000001996 -0.000018751 208.15089999999992 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s6;s10;s6;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264906 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.15089999999992 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s6;s10;s6;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14001.inp" -scrdir="/scratch/" chk=000264906-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 000264906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000313 0.000085 0.028762 0.010742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.267555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.6528053452 164 380 164 56 56 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 22 22 22 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 0 208.15089999999992 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s6;s10;s6;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625857 0.000000 1.629823 2.800409 0.000000 4.591640 4.363602 6.091904 0.000000 2.970705 2.962279 4.575497 2.274764 0.000000 1.854449 2.967441 2.753909 4.959224 2.860522 0.000000 3.372871 3.394124 4.881648 1.285227 1.291746 3.708603 0.000000 1.929128 2.903787 2.822271 3.657225 2.883717 2.924216 2.541882 0.000000 2.985159 3.472430 4.173345 2.376657 2.380020 3.672791 1.483408 1.411129 0.000000 2.795616 3.938820 2.905811 4.809374 4.267866 3.816160 3.820265 1.402866 2.443292 0.000000 4.277894 4.781405 5.240610 2.770426 3.605199 4.959811 2.471101 2.447806 1.413924 2.832615 0.000000 4.143315 5.132270 4.295163 5.014370 5.049141 5.056118 4.297137 2.433493 2.815811 1.414232 2.446238 0.000000 4.731712 5.474878 5.284896 4.174099 4.784285 5.530454 3.771763 2.815930 2.438780 2.451167 1.409004 1.413373 0.000000 2.793962 3.734978 3.055269 6.374000 4.186269 1.483744 5.145525 4.235919 5.126638 4.913706 6.406123 6.226784 6.871553 0.000000 2.804770 4.078815 2.286919 5.764171 4.932740 3.853462 4.692329 2.152777 3.424379 1.096052 3.927942 2.201368 3.456721 4.663716 0.000000 2.349836 3.003633 3.606689 4.338499 2.109306 1.035492 3.180484 3.190115 3.546710 4.325648 4.865478 5.449828 5.673483 2.147142 4.574532 0.000000 5.142413 5.451781 6.240451 2.415136 3.877453 5.703765 2.636628 3.428074 2.161969 3.925727 1.093517 3.449359 2.193086 7.180940 5.020700 5.441698 0.000000 4.961886 6.012038 4.804421 6.084115 6.120829 5.872504 5.391336 3.422579 3.910202 2.172942 3.439067 1.094408 2.180983 6.916379 2.534726 6.371033 4.360208 0.000000 5.824227 6.528568 6.321904 4.824386 5.729953 6.590109 4.639261 3.910184 3.429859 3.443374 2.169620 2.179749 1.094255 7.929430 4.366893 6.709926 2.528026 2.516275 0.000000 3.729981 4.729329 4.001614 6.827009 4.637173 2.084134 5.634635 4.899898 5.674571 5.540553 6.879124 6.756089 7.346557 1.104895 5.335503 2.534913 7.598873 7.420957 8.360525 0.000000 2.880150 4.001962 2.518730 6.988434 4.921661 2.113526 5.719260 4.321111 5.434973 4.704415 6.639040 6.045235 6.892737 1.102116 4.220359 3.019882 7.522912 6.593372 7.937068 1.788142 0.000000 3.173539 3.641577 3.524677 6.652728 4.418933 2.191074 5.493946 4.861329 5.675683 5.662828 7.033078 7.015441 7.609253 1.107554 5.420290 2.527614 7.753301 7.747934 8.688951 1.804496 1.802945 0.000000 C7H8N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s6;s10;s6;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8670456 0.5230531 0.3838540 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= 5460 NPrTT= 27812 LenC2= 5026 LenP2D= 16688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.30D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1078.11152445299 -1078.10248244862 0.009042004375 -1074.59995528648 3.502527162133 -1078.22471549334 -3.624760206857 -1078.42224724665 -0.197531753303 -1078.57584817497 -0.153600928323 -1078.75601666151 -0.180168486546 -1078.82169530830 -0.065678646787 -1078.81934681842 0.002348489878 -1078.82993548382 -0.010588665394 -1078.83253306549 -0.002597581672 -1078.83307983016 -0.000546764671 -1078.83315671843 -0.000076888267 -1078.83317155974 -0.000014841317 -1078.83317541712 -0.000003857375 -1078.83316649768 0.000008919440 -1078.83316349593 0.000003001744 -1078.83316679531 -0.000003299372 -1078.83316666676 0.000000128545 -1078.83316689570 -0.000000228938 -1078.83316691142 -0.000000015724 -1078.83316691273 -0.000000001302 -1078.83316691276 -0.000000000030 -1078.83316691280 -0.000000000041 -1078.83316691281 -0.000000000011 -1078.83316691 25 1.074789281722e+03 -4.619239258065e+03 1.424964004085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789934. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.77D-15 1.45D-09 XBig12= 4.89D+02 1.08D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.77D-15 1.45D-09 XBig12= 6.61D+02 8.26D+00. 66 vectors produced by pass 2 Test12= 8.77D-15 1.45D-09 XBig12= 1.48D+00 1.39D-01. 66 vectors produced by pass 3 Test12= 8.77D-15 1.45D-09 XBig12= 1.21D-03 3.11D-03. 56 vectors produced by pass 4 Test12= 8.77D-15 1.45D-09 XBig12= 3.65D-07 4.89D-05. 13 vectors produced by pass 5 Test12= 8.77D-15 1.45D-09 XBig12= 2.50D-11 9.06D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.45D-09 XBig12= 4.10D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 336 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.460 5.639 144.349 -3.389 3.579 81.938 372.817 -16.962 356.682 -13.864 25.517 192.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT954.200S Mon Mar 5 20:13:02 2018 -88.31418 -18.82834 -18.82713 -18.77477 -18.77456 -14.23861 -14.04503 -10.01230 -9.99414 -9.96581 -9.96211 -9.96028 -9.95953 -9.93890 -7.90458 -5.92412 -5.92297 -5.92202 -1.13851 -0.98810 -0.98180 -0.88852 -0.84848 -0.84160 -0.76941 -0.74365 -0.68154 -0.65963 -0.61382 -0.59343 -0.56641 -0.53170 -0.49592 -0.49281 -0.48370 -0.46850 -0.45665 -0.44553 -0.43606 -0.43505 -0.40264 -0.39429 -0.38261 -0.37683 -0.36407 -0.36315 -0.29750 -0.29071 -0.28652 -0.28278 -0.27293 -0.26251 -0.26188 -0.25185 -0.24379 -0.22803 -0.16316 -0.10460 -0.09674 -0.07959 -0.04441 -0.02605 0.00971 0.04017 0.05777 0.07200 0.09323 0.10019 0.10350 0.11293 0.12234 0.14152 0.15163 0.15999 0.17178 0.17484 0.19802 0.21090 0.22126 0.23103 0.23434 0.24130 0.26057 0.28785 0.29183 0.29328 0.30511 0.31515 0.32008 0.33576 0.34753 0.35093 0.36226 0.36551 0.37412 0.41098 0.42866 0.44777 0.45263 0.46683 0.47813 0.49409 0.51892 0.52734 0.54950 0.55486 0.56282 0.58147 0.59552 0.60501 0.61517 0.64246 0.64876 0.66701 0.68658 0.71261 0.72811 0.76472 0.77353 0.79222 0.80968 0.82207 0.82844 0.84802 0.87126 0.89567 0.92925 0.93835 0.95647 0.97143 0.98633 1.03583 1.05214 1.08295 1.09029 1.10869 1.14457 1.18822 1.24077 1.29289 1.33491 1.39038 1.41977 1.54140 1.56741 1.71112 5.06330 5.09801 5.13264 7.36406 22.21819 22.49390 22.51598 22.52398 22.60792 22.62381 22.72665 31.31233 31.41398 41.40637 41.43344 41.44400 41.52344 191.60252 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 S O O O O N N C C C C C C C H H H H H H H H 0.942680 -0.496864 -0.545252 -0.177535 -0.212671 -0.486996 0.028242 -0.166370 0.434894 -0.219382 -0.318880 -0.216519 -0.194908 -0.594312 0.313391 0.350823 0.290642 0.254160 0.251164 0.249851 0.277635 0.236207 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 S O O O O N N C C C C C C C 0.942680 -0.496864 -0.545252 -0.177535 -0.212671 -0.136172 0.028242 -0.166370 0.434894 0.094009 -0.028238 0.037642 0.056256 0.169382 0.00000 -1.15417424e+00 -1.13735350e+00 -1.54337525e+00 1.74460337e+02 5.63931778e+00 1.44349490e+02 -3.38916931e+00 3.57941771e+00 8.19377483e+01 -6.4589 -0.0019 -0.0015 0.0002 4.4828 10.9570 43.6299 54.1411 95.0638 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 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 43.6258 54.1306 95.0486 118.7529 130.5984 146.7732 163.0096 187.8680 229.0527 235.1232 258.2240 266.1539 315.3953 358.1478 395.1361 408.5019 435.0500 488.7042 512.8215 538.4253 625.6444 661.6922 675.8927 727.1134 790.5523 792.5130 792.8393 829.9303 904.9485 929.5721 986.1600 996.0397 1010.1397 1011.6394 1031.6536 1089.1175 1101.3597 1111.3493 1137.8476 1174.7441 1218.0083 1254.9489 1321.1641 1382.3940 1398.6354 1411.7526 1426.4767 1442.5476 1457.5942 1485.3146 1579.6251 1590.1730 2969.9728 3065.6458 3105.7433 3140.9062 3155.6564 3171.4259 3184.9946 3405.0595 9.9675 3.8604 3.5664 6.7239 3.1943 10.7224 1.2933 6.8692 7.3240 5.3172 6.2429 5.5091 8.5864 6.6719 8.6858 4.3535 5.0767 5.6909 6.7102 5.8210 6.9650 5.6033 8.4989 3.3763 1.7834 6.1398 2.2475 2.0658 1.3779 9.8975 1.3680 7.0366 1.5580 2.5779 2.6173 1.4000 2.3178 1.4175 1.8132 1.0683 10.0472 1.4527 1.2757 6.2036 8.1022 1.1289 2.3469 2.3646 1.0460 1.0519 6.3929 7.0828 1.0359 1.0996 1.0995 1.0894 1.0896 1.0943 1.0991 1.0754 0.0112 0.0067 0.0190 0.0559 0.0321 0.1361 0.0202 0.1428 0.2264 0.1732 0.2453 0.2299 0.5032 0.5042 0.7990 0.4280 0.5661 0.8008 1.0397 0.9943 1.6063 1.4455 2.2875 1.0517 0.6567 2.2720 0.8324 0.8383 0.6649 5.0390 0.7838 4.1131 0.9367 1.5544 1.6412 0.9784 1.6565 1.0315 1.3832 0.8687 8.7820 1.3480 1.3119 6.9848 9.3382 1.3256 2.8137 2.8991 1.3094 1.3673 9.3984 10.5523 5.3835 6.0890 6.2483 6.3323 6.3928 6.4851 6.5690 7.3466 0.5789 5.3446 5.7278 0.3163 1.3529 0.3675 0.1518 6.3876 1.9636 1.4418 8.8734 16.4919 6.1404 4.9186 2.0472 23.2524 32.0928 32.6765 58.7609 3.7378 3.3707 13.8130 16.2350 16.8761 58.2631 34.1683 122.3428 43.5279 1.3563 85.5781 3.7897 0.2633 0.8480 2.8833 1.1396 16.1142 27.7579 37.3410 0.5109 2.0346 206.4763 1.6278 56.4748 98.0866 9.2252 16.0181 34.8996 26.5058 19.3004 17.2059 10.4218 13.5450 54.6499 19.6416 3.0142 11.7740 0.5047 9.2526 7.5836 36.5728 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.03 0.01 -0.01 -0.13 0.19 -0.15 -0.02 0.04 0.21 0.13 -0.05 0.48 -0.07 0.00 -0.37 0.03 -0.17 -0.06 0.03 -0.02 0.05 0.01 -0.02 -0.06 0.01 -0.01 0.01 0.01 -0.02 -0.12 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.01 -0.04 0.08 -0.02 0.12 0.00 -0.03 -0.15 -0.08 -0.21 -0.23 0.00 0.01 0.11 0.00 0.01 -0.18 0.00 0.02 -0.03 0.16 -0.13 0.12 0.18 0.04 0.28 -0.06 0.15 0.10 0.00 0.05 0.06 0.03 0.10 0.01 0.02 0.06 0.10 -0.03 -0.02 0.06 -0.01 0.03 0.10 -0.06 -0.02 0.00 -0.01 0.01 0.06 0.02 0.02 0.05 0.01 0.00 0.00 0.04 0.01 0.01 0.03 -0.01 -0.10 0.06 0.00 -0.09 0.06 -0.02 -0.15 -0.13 -0.25 -0.20 0.05 0.02 0.05 0.06 0.01 0.02 0.02 -0.02 -0.13 0.09 -0.01 -0.13 0.07 -0.03 -0.24 -0.26 -0.37 -0.25 -0.26 -0.26 -0.15 0.06 -0.31 -0.35 -0.02 0.05 -0.03 -0.15 0.00 0.01 -0.01 0.05 -0.05 -0.02 0.01 -0.04 -0.02 -0.02 0.00 0.14 0.11 0.07 -0.02 0.00 0.00 0.01 0.02 -0.09 -0.02 0.00 0.03 0.04 0.01 -0.15 -0.03 -0.02 0.16 0.03 -0.01 -0.04 -0.01 -0.03 0.14 0.08 -0.22 0.03 0.07 0.03 -0.24 0.34 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