Gaussian 09 GINC-KIMIK2062 CBGUSER 000080092 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 217.0297609999999 0 1 AuxInfo=1/0/N:11,12,10,13,14,9,5,7,6,8,2,3,4,1/E:(1,2)(4,5)(7,9)(8,10)(11,12)/CRV:4.3,5.3,8.1,10.1,13.1,14.4/rA:24P4OOO1OOO1O1NCCCC3C3HHHHHHHHHH/rB:s1;s1;s1;;;;;;s1s9;s9;s9;s5s7s11;s6s8s12;s10;s10;s11;s11;s12;s12;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14141.inp" -scrdir="/scratch/" chk=000080092.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 2 3 4 10 21 22 13 23 14 24 13 14 10 11 12 15 16 13 17 18 14 19 20 1.6178 1.6186 1.4995 1.7853 0.9809 0.9809 1.3573 0.9809 1.3574 0.981 1.2245 1.2245 1.4626 1.4653 1.4649 1.0957 1.0939 1.5037 1.08 1.0964 1.5037 1.0955 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 13 14 10 10 11 1 1 1 9 9 15 9 9 9 13 13 17 9 9 9 14 14 19 5 5 7 6 6 8 1 1 1 1 1 1 2 3 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 3 4 10 4 10 10 21 22 23 24 11 12 12 9 15 16 15 16 16 13 17 18 17 18 18 14 19 20 19 20 20 7 11 11 8 12 12 102.6796 115.1009 104.1367 114.1032 102.4721 116.5733 118.8954 118.8732 111.887 111.8909 111.5679 110.3076 109.2716 103.7334 111.0109 107.2149 112.451 113.4848 108.7554 108.6596 117.2488 112.4988 98.1325 110.5606 108.7825 108.662 113.4515 111.5827 105.7829 109.5241 107.637 123.2133 112.9465 123.8117 123.2064 112.9475 123.8175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 4 10 2 4 10 2 2 2 3 3 3 4 4 4 23 23 24 24 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 9 9 17 17 18 18 9 9 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 2 2 2 3 3 3 10 10 10 10 10 10 10 10 10 13 13 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 22 22 22 9 15 16 9 15 16 9 15 16 7 11 8 12 1 15 16 1 15 16 13 17 18 13 17 18 14 19 20 14 19 20 5 7 5 7 5 7 6 8 6 8 6 8 -74.4801 50.1056 178.9646 74.4106 -50.8296 -177.7618 -67.9652 171.0374 52.3791 -174.6755 64.3271 -54.3312 59.9946 -61.0028 -179.6611 0.7863 178.907 0.7907 178.9136 -62.6099 57.4134 -178.6099 175.7424 -64.2343 59.7425 177.7575 67.7669 -59.4845 -59.997 -169.9876 62.761 -57.003 -174.3548 63.8575 179.998 62.6463 -59.1414 121.735 -60.1574 -115.8245 62.2831 -2.1853 175.9223 121.7357 -60.1547 -116.1251 61.9845 -0.385 177.7246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5364 LenP2D= 17686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.85D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00279 0.00307 0.00964 0.01189 0.01430 0.01526 0.02185 0.02253 0.02441 0.03602 0.04686 0.04812 0.05673 0.05705 0.06075 0.06619 0.06687 0.06935 0.08022 0.09439 0.09894 0.11171 0.11181 0.13216 0.13711 0.14328 0.14622 0.15827 0.16024 0.16596 0.17379 0.19192 0.21447 0.21725 0.23543 0.24173 0.25232 0.25600 0.25753 0.27389 0.29086 0.31723 0.32717 0.33477 0.33849 0.34067 0.34321 0.34458 0.34795 0.35279 0.36393 0.37777 0.41036 0.42187 0.47221 0.50261 0.51161 0.51226 0.51285 0.52493 0.58064 0.70918 0.89246 0.91859 1.44773 RFO step: Lambda=-6.53172299D-07. 1 2 3 0.00190314 0.00000610 0.00000000 0.00000581 0.00000181 0.00000181 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.24391 3.26754 3.02074 3.62515 1.91415 1.87019 2.61928 1.88082 2.61363 1.88236 2.36431 2.37194 2.73670 2.76386 2.75355 2.08912 2.08285 2.89819 2.08180 2.10034 2.91497 2.08525 2.09726 1.75223 2.03196 1.90096 2.03242 1.73351 1.97829 1.94696 2.01218 1.92119 1.92059 2.06874 2.11995 2.07615 1.99626 1.81508 1.86690 1.94186 1.94175 1.89495 1.99639 1.91438 1.92853 1.88127 1.86484 1.87374 2.04467 1.90746 1.91350 1.86753 1.85302 1.86970 2.15330 1.93729 2.18983 2.11963 1.93759 2.22062 2.76588 -1.30698 0.95584 1.06311 -1.14690 3.00661 -1.52156 2.64020 0.63680 2.93860 0.81718 -1.18622 0.77042 -1.35101 2.92879 -0.11434 3.10332 -0.09681 -3.13500 -1.17591 0.87427 2.98963 1.75882 -2.47418 -0.35882 1.81562 -0.30019 -2.36256 -1.12440 3.04297 0.98061 -1.39803 2.75853 0.71410 1.53585 -0.59077 -2.63521 -2.79884 0.42075 -0.66488 2.55471 1.34435 -1.71925 -2.46687 0.78555 -0.31964 2.93277 1.67281 -1.35796 -0.00016 0.00030 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00021 0.00000 0.00000 0.00017 -0.00006 -0.00004 -0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00015 -0.00007 0.00000 0.00003 0.00008 -0.00009 0.00001 -0.00007 0.00002 0.00002 0.00005 0.00000 -0.00001 -0.00008 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00002 0.00005 -0.00007 0.00001 0.00004 0.00004 -0.00007 -0.00008 -0.00009 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00070 0.00042 -0.00011 -0.00021 0.00011 0.00003 0.00001 0.00003 0.00031 0.00004 0.00001 0.00005 0.00016 0.00016 0.00023 -0.00004 0.00006 0.00008 0.00004 -0.00018 0.00014 0.00000 -0.00027 0.00016 -0.00033 0.00039 -0.00023 -0.00049 0.00046 0.00051 -0.00025 -0.00005 -0.00031 -0.00010 -0.00011 -0.00001 0.00031 -0.00007 0.00002 0.00002 -0.00006 -0.00025 -0.00022 -0.00014 0.00034 -0.00079 0.00070 0.00012 -0.00007 0.00003 -0.00048 -0.00010 0.00027 0.00042 -0.00018 0.00005 0.00019 -0.00021 0.00004 0.00012 -0.00146 -0.00183 -0.00109 -0.00431 -0.00388 -0.00399 -0.00083 -0.00098 -0.00068 -0.00091 -0.00106 -0.00076 -0.00055 -0.00070 -0.00040 0.00013 -0.00083 -0.00150 -0.00100 0.00124 0.00137 0.00103 0.00019 0.00032 -0.00002 -0.00060 0.00067 0.00041 0.00043 0.00171 0.00144 0.00157 0.00174 0.00149 0.00051 0.00067 0.00043 -0.00045 -0.00141 -0.00136 -0.00232 -0.00125 -0.00221 -0.00015 0.00041 -0.00024 0.00032 0.00031 0.00088 0.00001 0.00051 -0.00006 0.00026 -0.00018 0.00002 -0.00010 -0.00001 -0.00013 0.00001 0.00004 0.00006 -0.00015 0.00009 0.00007 0.00003 -0.00002 0.00017 0.00001 -0.00009 0.00005 -0.00012 0.00009 -0.00020 -0.00012 0.00019 0.00021 -0.00049 0.00032 -0.00081 -0.00031 -0.00008 0.00012 0.00026 -0.00044 -0.00002 0.00050 -0.00013 -0.00038 0.00034 -0.00028 -0.00007 0.00007 -0.00007 -0.00026 0.00034 -0.00008 0.00002 0.00010 -0.00021 0.00008 -0.00001 -0.00002 0.00006 0.00016 -0.00010 -0.00009 0.00005 0.00003 -0.00005 0.00128 0.00132 0.00184 -0.00492 -0.00474 -0.00490 -0.00192 -0.00253 -0.00223 -0.00156 -0.00218 -0.00187 -0.00165 -0.00227 -0.00197 -0.00120 -0.00074 0.00017 -0.00014 0.00035 0.00076 0.00070 -0.00079 -0.00038 -0.00043 -0.00032 -0.00075 -0.00058 0.00083 0.00040 0.00058 0.00150 0.00161 0.00162 0.00040 0.00051 0.00051 0.00038 0.00084 0.00058 0.00104 0.00072 0.00119 -0.00110 -0.00144 -0.00131 -0.00165 -0.00125 -0.00159 -0.00068 0.00093 -0.00016 0.00005 -0.00007 0.00005 -0.00009 0.00002 0.00017 0.00005 0.00005 0.00011 0.00002 0.00025 0.00030 0.00000 0.00004 0.00026 0.00005 -0.00027 0.00019 -0.00012 -0.00018 -0.00004 -0.00045 0.00058 -0.00003 -0.00098 0.00078 -0.00029 -0.00056 -0.00013 -0.00019 0.00018 -0.00055 -0.00002 0.00081 -0.00021 -0.00036 0.00036 -0.00034 -0.00032 -0.00015 -0.00021 0.00008 -0.00045 0.00062 0.00014 0.00003 -0.00018 -0.00040 -0.00011 0.00025 0.00048 -0.00002 -0.00005 0.00010 -0.00016 0.00008 0.00006 -0.00019 -0.00052 0.00074 -0.00923 -0.00862 -0.00889 -0.00275 -0.00352 -0.00292 -0.00247 -0.00324 -0.00263 -0.00220 -0.00297 -0.00237 -0.00108 -0.00157 -0.00134 -0.00115 0.00158 0.00212 0.00173 -0.00060 -0.00006 -0.00045 -0.00093 -0.00008 -0.00017 0.00126 0.00211 0.00202 0.00308 0.00335 0.00311 0.00091 0.00118 0.00094 -0.00007 -0.00057 -0.00078 -0.00128 -0.00053 -0.00103 -0.00125 -0.00102 -0.00155 -0.00133 -0.00094 -0.00072 3.24323 3.26847 3.02058 3.62520 1.91409 1.87024 2.61919 1.88084 2.61381 1.88241 2.36436 2.37205 2.73672 2.76411 2.75385 2.08911 2.08290 2.89844 2.08186 2.10007 2.91516 2.08513 2.09708 1.75219 2.03151 1.90154 2.03239 1.73253 1.97907 1.94666 2.01162 1.92106 1.92039 2.06892 2.11940 2.07612 1.99708 1.81487 1.86654 1.94222 1.94141 1.89463 1.99624 1.91417 1.92861 1.88082 1.86545 1.87388 2.04470 1.90729 1.91310 1.86742 1.85327 1.87018 2.15328 1.93724 2.18993 2.11947 1.93766 2.22068 2.76570 -1.30750 0.95658 1.05388 -1.15552 2.99772 -1.52431 2.63668 0.63389 2.93614 0.81394 -1.18885 0.76822 -1.35398 2.92642 -0.11541 3.10175 -0.09815 -3.13615 -1.17433 0.87640 2.99136 1.75823 -2.47423 -0.35927 1.81469 -0.30028 -2.36272 -1.12314 3.04508 0.98263 -1.39495 2.76188 0.71721 1.53677 -0.58959 -2.63426 -2.79891 0.42017 -0.66565 2.55343 1.34382 -1.72027 -2.46811 0.78452 -0.32119 2.93144 1.67187 -1.35868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000054 0.009303 0.001904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.537865e-06 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 2 3 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 2 3 4 10 21 22 13 23 14 24 13 14 10 11 12 15 16 13 17 18 14 19 20 1.7166 1.7291 1.5985 1.9183 1.0129 0.9897 1.3861 0.9953 1.3831 0.9961 1.2511 1.2552 1.4482 1.4626 1.4571 1.1055 1.1022 1.5337 1.1016 1.1115 1.5425 1.1035 1.1098 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 13 14 10 10 11 1 1 1 9 9 15 9 9 9 13 13 17 9 9 9 14 14 19 5 5 7 6 6 8 1 1 1 1 1 1 2 3 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 3 4 10 4 10 10 21 22 23 24 11 12 12 9 15 16 15 16 16 13 17 18 17 18 18 14 19 20 19 20 20 7 11 11 8 12 12 100.3955 116.4225 108.917 116.4492 99.3228 113.3475 111.5525 115.2897 110.0763 110.0416 118.53 121.4641 118.9544 114.3774 103.9964 106.9657 111.2601 111.254 108.5725 114.3845 109.6859 110.4968 107.7888 106.8472 107.3574 117.151 109.2896 109.6355 107.0017 106.17 107.1262 123.375 110.9985 125.4678 121.4458 111.0156 127.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001 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 4 10 2 4 10 2 2 2 3 3 3 4 4 4 23 23 24 24 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 9 9 17 17 18 18 9 9 19 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 2 2 2 3 3 3 10 10 10 10 10 10 10 10 10 13 13 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 21 21 21 22 22 22 9 15 16 9 15 16 9 15 16 7 11 8 12 1 15 16 1 15 16 13 17 18 13 17 18 14 19 20 14 19 20 5 7 5 7 5 7 6 8 6 8 6 158.4735 -74.8843 54.7654 60.9117 -65.7127 172.2662 -87.179 151.2721 36.4861 168.3696 46.8207 -67.9652 44.142 -77.407 167.8071 -6.5509 177.8071 -5.5467 -179.6226 -67.3748 50.0921 171.2932 100.7732 -141.7599 -20.5588 104.0273 -17.1998 -135.3645 -64.4234 174.3495 56.1848 -80.1011 158.0521 40.9148 87.998 -33.8488 -150.9862 -160.3617 24.1069 -38.0946 146.3741 77.0257 -98.5056 -141.341 45.0085 -18.3143 168.0352 95.8451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0297609999999 AuxInfo=1/0/N:11,12,10,13,14,9,5,7,6,8,2,3,4,1/E:(1,2)(4,5)(7,9)(8,10)(11,12)/CRV:4.3,5.3,8.1,10.1,13.1,14.4/rA:24P4OOO1OOO1O1NCCCC3C3HHHHHHHHHH/rB:s1;s1;s1;;;;;;s1s9;s9;s9;s5s7s11;s6s8s12;s10;s10;s11;s11;s12;s12;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 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0.02920 -0.03005 -0.03726 -0.08838 -0.01182 0.00199 0.00442 -0.00315 -0.00273 0.00441 0.00128 -0.02807 -0.00344 -0.01563 0.00041 -0.00498 0.06684 -0.07893 1.26686 -0.23513 -0.49579 0.09105 -0.02197 0.32643 -0.07544 0.06988 0.24941 0.60018 0.04789 0.26458 0.11274 0.15730 0.39227 -0.19098 -0.07269 -0.53431 -0.17371 0.03981 -0.39949 0.08314 -0.05141 -0.07246 0.02676 -0.18508 -0.29367 -0.37274 0.29573 0.24014 0.53835 -0.31478 -0.18256 -0.12071 0.15160 0.31713 0.20741 -0.03051 -0.05269 0.00602 -0.10420 0.08860 0.03134 0.03980 -0.11656 0.05391 0.04751 0.01740 0.02005 0.01948 -0.01840 0.03584 -0.61076 0.42984 0.75114 -0.93093 0.13112 0.46693 0.63725 -0.18359 0.04469 0.93707 -0.04573 0.24335 0.52056 0.90514 0.02885 -0.59082 0.02668 0.08057 0.54902 0.11491 -0.08941 0.61804 0.20684 0.08087 0.17345 0.42431 0.16686 0.16086 0.02455 0.22393 0.30269 0.36607 -0.13855 -0.35378 0.10528 0.00990 0.00496 0.01583 0.00724 -0.00540 -0.02226 -0.02657 -0.06737 0.01959 0.00929 -0.00180 0.00221 -0.00002 0.00100 0.00325 -0.00336 -0.00249 0.00144 1 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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1S|2S|24 H 1S|2S 0.74219 1.22739 0.95251 1.02815 1.05224 0.10971 1.83218 1.83494 1.82944 0.16496 0.16403 0.16621 0.59120 0.61874 0.55222 0.35932 0.19114 0.27701 1.13218 0.85964 0.92406 0.94519 1.19942 1.25650 1.05236 0.46064 0.50724 0.31748 1.13217 0.85966 0.92187 0.93967 1.00885 1.21926 1.28376 0.26795 0.51020 0.54732 1.13252 0.85919 0.95077 0.99431 1.19583 1.02816 1.17812 0.48800 0.33097 0.47192 1.13230 0.85941 0.95335 0.86519 1.05872 1.20685 1.20958 0.25785 0.43869 0.41616 1.13230 0.85942 0.95341 0.86446 1.25668 1.01482 1.20385 0.50469 0.19803 0.40698 1.13250 0.85917 0.97735 0.83824 1.24827 1.07348 1.07192 0.41674 0.37242 0.19816 1.13251 0.85916 0.97872 0.83964 1.00616 1.30412 1.07944 0.35025 0.41746 0.21143 1.15938 0.83085 0.83435 0.75183 0.88429 0.89436 1.24357 0.05569 0.04911 0.35384 1.17410 0.81415 0.71728 0.78518 0.84041 0.94542 0.95626 0.06794 0.19344 0.23404 1.17415 0.81412 0.73373 0.63388 0.94588 0.83035 0.93609 0.13083 0.04766 0.17729 1.17421 0.81413 0.73608 0.63789 0.86983 0.86050 0.95987 0.09655 0.05589 0.18908 1.17458 0.81382 0.80878 0.23072 0.83567 0.77225 0.85843 0.13702 0.17420 0.07969 1.17457 0.81384 0.80861 0.23002 0.73152 0.89469 0.84246 0.18766 0.12554 0.07220 0.50863 0.22009 0.50892 0.17740 0.50575 0.16525 0.51411 0.26377 0.51272 0.21945 0.51425 0.25874 0.46889 0.12999 0.46831 0.13057 0.47802 0.14182 0.47692 0.13792 0.9111 -1.7559 2.2666 3.0084 -64.7343 -84.9826 -98.1181 -3.4034 -10.7703 -4.4090 17.8774 -2.3709 -15.5064 -3.4034 -10.7703 -4.4090 4.0283 -56.7212 -7.7445 -64.4832 20.3544 -34.8980 8.8904 5.0040 8.0654 -9.8796 -1407.5166 -1219.6010 -408.3374 -77.8060 -91.1843 -30.5253 -35.7480 -35.9509 -5.6302 -572.6343 -408.9543 -398.1495 -13.9947 -26.9250 19.8898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0297609999999 AuxInfo=1/0/N:11,12,10,13,14,9,5,7,6,8,2,3,4,1/E:(1,2)(4,5)(7,9)(8,10)(11,12)/CRV:4.3,5.3,8.1,10.1,13.1,14.4/rA:24P4OOO1OOO1O1NCCCC3C3HHHHHHHHHH/rB:s1;s1;s1;;;;;;s1s9;s9;s9;s5s7s11;s6s8s12;s10;s10;s11;s11;s12;s12;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.716602 0.000000 1.729108 2.647207 0.000000 1.598509 2.818519 2.829706 0.000000 4.470416 5.539277 5.869037 3.340367 0.000000 5.268077 4.902649 6.817678 5.592643 5.263382 0.000000 3.915410 4.308534 5.619730 3.351289 2.322604 3.107668 0.000000 3.423335 2.659655 4.893867 4.034069 5.098288 2.302104 3.027588 0.000000 2.840894 3.688774 4.108415 3.321942 3.692537 3.642941 2.921335 3.106472 0.000000 1.918347 2.960063 2.782906 2.943779 4.495237 4.660652 3.912435 3.443988 1.448201 0.000000 3.407606 4.547641 4.724635 3.190084 2.407645 4.228140 2.478752 4.005728 1.462569 2.501935 0.000000 3.796453 4.059353 5.133307 4.391152 4.482028 2.412990 3.032516 2.509542 1.457118 2.534438 2.515100 0.000000 3.688029 4.564512 5.253995 2.968524 1.386062 3.980770 1.251139 3.800185 2.518601 3.493052 1.533654 3.144127 0.000000 3.926702 3.622503 5.440688 4.428537 4.740294 1.383076 2.678533 1.255176 2.560077 3.366813 3.410369 1.542537 3.367689 0.000000 2.434764 3.789807 2.763600 3.250562 4.694461 5.639219 4.626052 4.541534 2.116720 1.105514 2.739392 3.380508 3.943011 4.400983 0.000000 2.475652 2.969163 3.003970 3.814019 5.516444 4.699345 4.633728 3.416230 2.114092 1.102198 3.435036 2.648100 4.409462 3.411874 1.792538 0.000000 3.274108 4.724529 4.311796 2.907493 2.498107 5.278136 3.264795 4.762868 2.106717 2.559444 1.101643 3.432281 2.144307 4.348205 2.387063 3.614463 0.000000 4.484374 5.572483 5.725732 4.281280 2.778852 4.403450 3.025876 4.705147 2.124345 3.325202 1.111452 2.787672 2.139034 3.865356 3.439767 4.124771 1.783118 0.000000 4.737828 5.104562 6.101271 5.105328 4.444902 2.401846 3.149075 3.326294 2.098365 3.411895 2.628291 1.103466 3.210119 2.143004 4.080357 3.623753 3.651908 2.458274 0.000000 4.172840 4.276526 5.242447 5.078651 5.528149 2.931663 4.115128 2.915894 2.107543 2.711871 3.392942 1.109824 4.210835 2.136503 3.504791 2.379393 4.165464 3.602519 1.780620 0.000000 2.291341 1.012927 3.538986 3.173888 5.342443 3.968878 3.744729 1.684465 3.440063 3.091218 4.343012 3.485307 4.228943 2.761540 4.090610 3.070145 4.750818 5.289014 4.490447 3.765642 0.000000 2.330517 2.870908 0.989664 3.161844 6.407960 7.451746 6.168838 5.387852 4.983883 3.715615 5.533236 5.958018 5.881612 6.089530 3.740325 3.903870 5.103780 6.573727 6.946012 6.092907 3.860604 0.000000 4.946928 5.822840 6.401566 3.677471 0.995287 5.460246 2.421125 5.312390 4.444374 5.230142 3.284045 5.080045 1.964400 5.063949 5.528253 6.216211 3.446435 3.665054 5.045275 6.162214 5.574464 6.832660 0.000000 5.636113 5.022069 7.203221 5.905888 5.722316 0.996100 3.442682 2.385054 4.424955 5.318811 4.977741 3.291131 4.503270 1.961984 6.349326 5.334167 5.992752 5.246692 3.385051 3.768628 4.026800 7.735181 5.763916 0.000000 0.7497409 0.5182933 0.3985602 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5437 LenP2D= 17964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.51D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1117.47730115858 -1117.24186901795 0.235432140631 -1117.79593389680 -0.554064878857 -1117.83475340466 -0.038819507860 -1118.03910415341 -0.204350748743 -1118.05137326701 -0.012269113598 -1118.05520557578 -0.003832308775 -1118.05555422027 -0.000348644493 -1118.05556948569 -0.000015265415 -1118.05556800510 0.000001480589 -1118.05556606438 0.000001940715 -1118.05556839689 -0.000002332504 -1118.05556841015 -0.000000013259 -1118.05556843425 -0.000000024100 -1118.05556843701 -0.000000002768 -1118.05556843739 -0.000000000372 -1118.05556843738 0.000000000004 -1118.05556843739 -0.000000000005 -1118.05556844 18 1.115389843486e+03 -4.911092495365e+03 1.541104269561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58464099e-01 -6.90833981e-01 8.91737857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 8 8 8 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012154708 -0.038839578 0.004740840 -0.002744391 -0.013351395 -0.057536158 0.048091364 -0.036107099 0.024922195 0.013113810 0.097640514 0.023408577 -0.013760427 0.004321064 0.030390342 -0.002983451 -0.008698537 0.031778751 -0.007705607 0.006372142 -0.038862536 0.006518307 -0.013312041 -0.035497360 -0.005163853 0.001204415 -0.004020306 -0.008736667 -0.006501857 -0.003925185 -0.030314566 0.012438053 0.000228305 -0.001348616 -0.008680431 0.004440597 0.009491694 -0.011703835 0.008641110 -0.007987918 0.015580883 -0.000794274 0.005203947 -0.000226874 0.012271780 -0.003873873 -0.004212678 -0.002967548 0.022995769 -0.003145803 -0.000150044 -0.000646066 0.001168077 0.010687356 -0.000467987 0.007580922 -0.004739120 -0.002860755 -0.000631140 0.011272202 -0.001387755 0.003261762 -0.005232198 0.004745492 -0.000149632 0.003767632 -0.008346552 0.006992476 -0.006951424 0.000322808 -0.010999405 -0.005873532 0.097640514 0.019870777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.13247639040 -1118.13249342969 -0.000017039289 -1118.13249237461 0.000001055083 -1118.13249378706 -0.000001412449 -1118.13249381492 -0.000000027856 -1118.13249384474 -0.000000029827 -1118.13249384606 -0.000000001319 -1118.13249384621 -0.000000000150 -1118.13249384621 0.000000000004 -1118.13249385 9 1.113812563071e+03 -4.938461453217e+03 1.556116406280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.479783 -18.833878 -18.818855 -18.793626 -18.783270 -18.776986 -18.762647 -18.728923 -14.040150 -10.066185 -10.047563 -9.974225 -9.965203 -9.964655 -6.450927 -4.668244 -4.667424 -4.665012 -1.044516 -1.027426 -0.963481 -0.953792 -0.948143 -0.911405 -0.885849 -0.859481 -0.722043 -0.708485 -0.637866 -0.589855 -0.571747 -0.538700 -0.494095 -0.484640 -0.481235 -0.459278 -0.455198 -0.446738 -0.432362 -0.419521 -0.413775 -0.402352 -0.383627 -0.368794 -0.361604 -0.359701 -0.353901 -0.344850 -0.326164 -0.309801 -0.301246 -0.283067 -0.276268 -0.269949 -0.258449 -0.247557 -0.231995 -0.224102 -0.195042 -0.074628 -0.057204 -0.023375 0.001930 0.021616 0.032717 0.044792 0.056322 0.071448 0.087447 0.091361 0.098782 0.112416 0.118921 0.128344 0.134633 0.142655 0.148768 0.173314 0.188266 0.194871 0.209035 0.215167 0.230450 0.250918 0.273858 0.295772 0.321854 0.329945 0.332455 0.344350 0.351457 0.359680 0.370294 0.392998 0.403156 0.415022 0.430368 0.437754 0.451244 0.468213 0.474801 0.488773 0.515439 0.574061 0.595421 0.611854 0.621317 0.630839 0.633654 0.652337 0.660132 0.661471 0.686251 0.689044 0.716216 0.746561 0.784647 0.797017 0.802889 0.810340 0.816314 0.844603 0.845331 0.866147 0.871990 0.899503 0.914373 0.917365 0.944163 0.961055 0.982500 0.988088 1.020783 1.034867 1.055767 1.065289 1.102635 1.117869 1.132043 1.140462 1.269646 1.337439 1.356420 1.439341 1.484640 1.606486 1.660627 1.687611 1.695966 1.727965 4.652149 4.674520 4.714809 6.179785 22.341272 22.372605 22.501100 22.577259 22.594982 31.456728 41.412531 41.448006 41.458491 41.480897 41.511523 41.525292 41.534613 166.528360 106.132978 29.115643 29.115821 29.116467 29.118337 29.116753 29.117276 29.119350 22.049833 15.958264 15.957724 15.957448 15.956526 15.957026 15.606348 14.672069 14.671292 14.675581 2.514515 2.518453 2.799748 2.597727 2.840624 2.748140 1.878701 2.815004 1.580594 1.587316 1.834772 1.890796 2.115533 1.825117 1.797356 1.446564 1.341854 1.579903 2.114779 1.911416 1.600854 1.855010 1.550003 2.063808 1.522412 1.726985 2.034144 2.057292 1.679364 2.309069 2.152618 2.361885 2.383386 2.422404 2.288834 2.315638 2.380970 2.432998 2.205907 2.336122 2.072929 2.327465 2.309900 3.037880 2.180721 1.661389 1.619621 1.851950 2.106935 1.726507 1.913434 1.707924 1.603770 1.691545 1.551809 1.890705 1.582481 1.957528 2.131473 1.736776 1.902840 1.673013 1.651671 2.057129 1.756395 1.585879 1.649225 1.842966 1.987675 2.246859 2.308814 1.946498 1.839195 2.208325 1.829947 1.970173 2.354947 2.254896 1.987674 2.232923 3.255153 2.612267 3.330141 2.699718 2.587700 2.641672 2.487274 2.501911 2.451286 2.470229 2.624190 2.520489 2.544554 2.498493 2.483119 2.674224 2.599655 2.621492 2.744783 2.567889 2.763351 2.903757 2.790377 3.057192 3.014759 2.747482 3.041556 2.761771 2.764196 2.806747 2.906374 2.842002 2.640870 2.762401 2.732216 2.923547 2.808876 2.788499 3.130552 2.730096 2.727669 2.798008 3.350652 3.512328 3.057908 4.566288 4.924333 4.929064 4.939602 5.162519 5.004314 5.208154 11.477362 11.489503 11.519031 25.402356 57.408809 57.401370 57.383090 57.393731 57.391718 80.071507 105.857212 105.854818 105.851757 105.850883 105.843491 105.847791 105.841439 431.335517 1.113812563071D+03 PT4665.500S 2017-06-11T10:31:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O O O O O N C C C C C H H H H H H H H H H 1.306419 -0.654712 -0.690732 -0.629783 -0.398103 -0.394647 -0.188261 -0.178882 -0.057274 -0.728226 -0.423974 -0.394028 0.114848 0.118884 0.271280 0.313685 0.329003 0.222117 0.267825 0.227011 0.401117 0.401115 0.380159 0.385159 0.00000 -18.77699 -18.76265 -18.72892 -14.04015 -10.06618 -10.04756 -9.97422 -9.96520 -9.96465 -6.45093 -4.66824 -4.66742 -4.66501 -1.04452 -1.02743 -0.96348 -0.95379 -0.94814 -0.91141 -0.88585 -0.85948 -0.72204 -0.70849 -0.63787 -0.58986 -0.57175 -0.53870 -0.49409 -0.48464 -0.48124 -0.45928 -0.45520 -0.44674 -0.43236 -0.41952 -0.41378 -0.40235 -0.38363 -0.36879 -0.36160 -0.35970 -0.35390 -0.34485 -0.32616 -0.30980 -0.30125 -0.28307 -0.27627 -0.26995 -0.25845 -0.24756 -0.23199 -0.22410 -0.19504 -0.07463 -0.05720 -0.02337 0.00193 0.02162 0.03272 0.04479 0.05632 0.07145 0.08745 0.09136 0.09878 0.11242 0.11892 0.12834 0.13463 0.14265 0.14877 0.17331 0.18827 0.19487 0.20904 0.21517 0.23045 0.25092 0.27386 0.29577 0.32185 0.32994 0.33246 0.34435 0.35146 0.35968 0.37029 0.39300 0.40316 0.41502 0.43037 0.43775 0.45124 0.46821 0.47480 0.48877 0.51544 0.57406 0.59542 0.61185 0.62132 0.63084 0.63365 0.65234 0.66013 0.66147 0.68625 0.68904 0.71622 0.74656 0.78465 0.79702 0.80289 0.81034 0.81631 0.84460 0.84533 0.86615 0.87199 0.89950 0.91437 0.91736 0.94416 0.96105 0.98250 0.98809 1.02078 1.03487 1.05577 1.06529 1.10264 1.11787 1.13204 1.14046 1.26965 1.33744 1.35642 1.43934 1.48464 1.60649 1.66063 1.68761 1.69597 1.72796 4.65215 4.67452 4.71481 6.17978 22.34127 22.37261 22.50110 22.57726 22.59498 31.45673 41.41253 41.44801 41.45849 41.48090 41.51152 41.52529 41.53461 166.52836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.47978 -18.83388 -18.81885 -18.79363 -18.78327 -18.77699 -18.76265 -18.72892 -14.04015 -10.06618 -10.04756 -9.97422 -9.96520 -9.96465 -6.45093 -4.66824 -4.66742 -4.66501 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74231 1.22724 0.95462 1.02711 1.04911 0.28591 1.82770 1.83078 1.83032 0.16639 0.16496 0.16531 0.52767 0.57110 0.56681 0.28809 0.19857 0.31630 1.13236 0.85949 0.93602 0.95037 1.14388 1.11324 1.18290 0.45548 0.43572 0.48043 1.13236 0.85955 0.93442 0.95582 0.99226 1.30642 1.14107 0.31987 0.56574 0.48270 1.13271 0.85910 0.96160 1.01154 1.13066 1.00695 1.17753 0.47505 0.38322 0.48647 1.13236 0.85938 0.95493 0.88473 1.25104 1.06476 1.13390 0.48545 0.28508 0.34715 1.13236 0.85936 0.95620 0.88353 1.12159 1.22604 1.10189 0.33807 0.46534 0.31254 1.13253 0.85916 0.97472 0.86226 1.05154 1.19654 1.13200 0.37887 0.36563 0.29678 1.13242 0.85931 0.96144 0.86239 1.14255 1.08955 1.17792 0.32546 0.41306 0.33703 1.15907 0.83142 0.80565 0.64019 0.90908 0.91061 1.27609 0.01893 0.03729 0.47083 1.17427 0.81426 0.71395 0.80201 0.79297 0.97045 0.89655 0.05254 0.29743 0.20216 1.17427 0.81423 0.73393 0.65314 0.93857 0.83242 0.89030 0.19049 0.09685 0.13611 1.17427 0.81424 0.73434 0.65081 0.93454 0.85696 0.86694 0.19606 0.10950 0.11236 1.17472 0.81395 0.82092 0.19892 0.72492 0.79043 0.89481 0.16254 0.04304 0.10664 1.17476 0.81388 0.82337 0.21547 0.78068 0.70200 0.90938 0.03048 0.14638 0.09592 0.50647 0.19891 0.50651 0.21845 0.50566 0.21427 0.50752 0.23577 0.50824 0.23153 0.50764 0.24054 0.44054 0.14414 0.46918 0.13508 0.47022 0.14466 0.46904 0.14429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O O O O O N C C C C C H H H H H H H H H H 1.259710 -0.689887 -0.690199 -0.624828 -0.398776 -0.396900 -0.250022 -0.301138 -0.059158 -0.716587 -0.460314 -0.450019 0.269104 0.307682 0.294621 0.275042 0.280070 0.256709 0.260235 0.251818 0.415319 0.395734 0.385117 0.386666 0.00000 -1.26803491e+00 -7.65338721e-01 9.73679500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2230 -1.9453 2.4748 4.5052 -86.2068 -86.3263 -86.4617 0.3189 3.7784 -0.7147 0.1248 0.0053 -0.1301 0.3189 3.7784 -0.7147 -39.7445 -26.6880 12.8911 -52.6988 14.2679 -17.0870 -43.9497 -6.7619 -11.4804 -7.0653 -1650.2101 -1155.4701 -576.6726 0.4355 -81.2197 -101.8990 -89.3441 22.4699 -29.9528 -489.8822 -395.5217 -238.8634 -25.9726 80.1281 -2.7661 0 -1118.1324938 9.917E-9 9.933E-5 0.092809,0.0039249,-0.0967339,0.2370954,2.8091561,-0.5313969 C01 [X(C5H10N1O7P1)] -1.2680349 -0.7653387 0.9736795 @ -0.000300987 -0.000064878 -0.000299791 0.000080874 0.000073944 0.000072171 0.000260581 0.000178100 0.000203658 -0.000051868 -0.000032548 0.000021961 -0.000031162 -0.000034460 0.000076140 0.000217983 0.000086381 0.000013327 -0.000012070 -0.000001894 0.000030258 0.000136485 0.000066779 -0.000116068 0.000030452 0.000075594 -0.000102505 -0.000026679 -0.000042378 0.000110351 0.000002343 0.000017595 0.000083089 0.000018764 0.000049838 0.000070735 -0.000020228 -0.000011660 -0.000069839 -0.000358665 -0.000153625 0.000062334 0.000047794 -0.000058502 0.000007370 -0.000021768 -0.000019787 -0.000065584 0.000003743 -0.000031762 0.000021443 0.000029007 -0.000032847 -0.000000091 0.000042210 -0.000030448 -0.000015206 0.000024937 -0.000036839 -0.000032566 -0.000050892 0.000102462 -0.000013930 -0.000001949 -0.000109159 -0.000082161 -0.000003831 0.000006081 0.000036191 -0.000015073 0.000004015 -0.000011288 217.0297609999999 AuxInfo=1/0/N:11,12,10,13,14,9,5,7,6,8,2,3,4,1/E:(1,2)(4,5)(7,9)(8,10)(11,12)/CRV:4.3,5.3,8.1,10.1,13.1,14.4/rA:24P4OOO1OOO1O1NCCCC3C3HHHHHHHHHH/rB:s1;s1;s1;;;;;;s1s9;s9;s9;s5s7s11;s6s8s12;s10;s10;s11;s11;s12;s12;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000080092 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C5H10NO7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.0297609999999 0 1 AuxInfo=1/0/N:11,12,10,13,14,9,5,7,6,8,2,3,4,1/E:(1,2)(4,5)(7,9)(8,10)(11,12)/CRV:4.3,5.3,8.1,10.1,13.1,14.4/rA:24P4OOO1OOO1O1NCCCC3C3HHHHHHHHHH/rB:s1;s1;s1;;;;;;s1s9;s9;s9;s5s7s11;s6s8s12;s10;s10;s11;s11;s12;s12;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15487.inp" -scrdir="/scratch/" chk=000080092-Freq.chk nprocshared=4 mem=3GB #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 000080092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000336 0.000119 0.123383 0.034010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.631273e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.4000197950 168 388 168 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0297609999999 AuxInfo=1/0/N:11,12,10,13,14,9,5,7,6,8,2,3,4,1/E:(1,2)(4,5)(7,9)(8,10)(11,12)/CRV:4.3,5.3,8.1,10.1,13.1,14.4/rA:24P4OOO1OOO1O1NCCCC3C3HHHHHHHHHH/rB:s1;s1;s1;;;;;;s1s9;s9;s9;s5s7s11;s6s8s12;s10;s10;s11;s11;s12;s12;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.716601 0.000000 1.729108 2.647207 0.000000 1.598509 2.818518 2.829706 0.000000 4.470416 5.539277 5.869037 3.340367 0.000000 5.268077 4.902649 6.817678 5.592643 5.263382 0.000000 3.915409 4.308533 5.619729 3.351288 2.322605 3.107668 0.000000 3.423334 2.659655 4.893867 4.034068 5.098288 2.302103 3.027587 0.000000 2.840894 3.688774 4.108414 3.321942 3.692538 3.642941 2.921336 3.106471 0.000000 1.918347 2.960062 2.782906 2.943779 4.495237 4.660652 3.912435 3.443987 1.448200 0.000000 3.407607 4.547641 4.724635 3.190084 2.407645 4.228140 2.478752 4.005728 1.462570 2.501935 0.000000 3.796453 4.059352 5.133307 4.391151 4.482028 2.412990 3.032516 2.509542 1.457117 2.534437 2.515099 0.000000 3.688029 4.564512 5.253995 2.968524 1.386063 3.980770 1.251138 3.800184 2.518602 3.493052 1.533655 3.144127 0.000000 3.926702 3.622503 5.440688 4.428537 4.740294 1.383075 2.678533 1.255176 2.560078 3.366814 3.410369 1.542538 3.367688 0.000000 2.434764 3.789807 2.763600 3.250562 4.694461 5.639220 4.626052 4.541534 2.116720 1.105514 2.739392 3.380508 3.943011 4.400983 0.000000 2.475652 2.969163 3.003970 3.814019 5.516444 4.699345 4.633729 3.416230 2.114092 1.102198 3.435037 2.648100 4.409462 3.411874 1.792539 0.000000 3.274108 4.724529 4.311796 2.907493 2.498107 5.278136 3.264795 4.762867 2.106718 2.559444 1.101643 3.432281 2.144307 4.348205 2.387063 3.614464 0.000000 4.484374 5.572483 5.725732 4.281280 2.778853 4.403450 3.025877 4.705146 2.124345 3.325201 1.111452 2.787671 2.139035 3.865356 3.439767 4.124771 1.783117 0.000000 4.737828 5.104561 6.101270 5.105328 4.444903 2.401846 3.149075 3.326293 2.098365 3.411895 2.628291 1.103466 3.210119 2.143004 4.080357 3.623753 3.651907 2.458274 0.000000 4.172840 4.276526 5.242447 5.078651 5.528149 2.931663 4.115128 2.915894 2.107543 2.711871 3.392942 1.109824 4.210835 2.136503 3.504791 2.379393 4.165464 3.602519 1.780621 0.000000 2.291341 1.012927 3.538986 3.173888 5.342443 3.968878 3.744729 1.684465 3.440063 3.091218 4.343012 3.485307 4.228942 2.761540 4.090610 3.070145 4.750818 5.289014 4.490446 3.765642 0.000000 2.330517 2.870909 0.989664 3.161844 6.407960 7.451746 6.168838 5.387852 4.983883 3.715615 5.533236 5.958017 5.881612 6.089531 3.740325 3.903870 5.103780 6.573727 6.946012 6.092907 3.860604 0.000000 4.946928 5.822840 6.401566 3.677471 0.995287 5.460246 2.421125 5.312389 4.444375 5.230142 3.284045 5.080045 1.964400 5.063948 5.528253 6.216212 3.446435 3.665054 5.045274 6.162215 5.574464 6.832660 0.000000 5.636113 5.022069 7.203222 5.905888 5.722317 0.996100 3.442682 2.385054 4.424956 5.318811 4.977741 3.291132 4.503269 1.961984 6.349327 5.334168 5.992752 5.246692 3.385051 3.768628 4.026800 7.735182 5.763915 0.000000 C5H10NO7P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0297609999999 AuxInfo=1/0/N:11,12,10,13,14,9,5,7,6,8,2,3,4,1/E:(1,2)(4,5)(7,9)(8,10)(11,12)/CRV:4.3,5.3,8.1,10.1,13.1,14.4/rA:24P4OOO1OOO1O1NCCCC3C3HHHHHHHHHH/rB:s1;s1;s1;;;;;;s1s9;s9;s9;s5s7s11;s6s8s12;s10;s10;s11;s11;s12;s12;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7497409 0.5182933 0.3985603 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= 5886 NPrTT= 29726 LenC2= 5437 LenP2D= 17964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.51D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1117.56780878936 -1117.70763751670 -0.139828727336 -1117.72148336415 -0.013845847452 -1116.59764877619 1.123834587964 -1118.05589453162 -1.458245755436 -1117.97816665642 0.077727875205 -1118.07216800559 -0.094001349169 -1118.13140306364 -0.059235058055 -1118.13221621038 -0.000813146741 -1118.13230092387 -0.000084713486 -1118.13232936138 -0.000028437506 -1118.13247512879 -0.000145767412 -1118.13247365874 0.000001470043 -1118.13247580665 -0.000002147903 -1118.13247584180 -0.000000035152 -1118.13247591411 -0.000000072310 -1118.13247591988 -0.000000005775 -1118.13247592103 -0.000000001145 -1118.13247592108 -0.000000000050 -1118.13247592110 -0.000000000021 -1118.13247592 20 1.113812686960e+03 -4.938461722337e+03 1.556116539661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190871. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.57D-15 1.33D-09 XBig12= 1.58D+02 4.94D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.57D-15 1.33D-09 XBig12= 9.88D+01 2.67D+00. 72 vectors produced by pass 2 Test12= 8.57D-15 1.33D-09 XBig12= 1.60D-01 5.71D-02. 72 vectors produced by pass 3 Test12= 8.57D-15 1.33D-09 XBig12= 1.58D-04 1.26D-03. 59 vectors produced by pass 4 Test12= 8.57D-15 1.33D-09 XBig12= 2.39D-08 1.25D-05. 9 vectors produced by pass 5 Test12= 8.57D-15 1.33D-09 XBig12= 2.58D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 8.57D-15 1.33D-09 XBig12= 5.17D-16 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.738 0.797 106.627 -0.292 1.324 94.370 199.393 -2.800 204.701 -1.791 6.514 173.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1039.900S 2017-06-11T10:35:58.000+02:00 -76.47978 -18.83388 -18.81885 -18.79362 -18.78327 -18.77699 -18.76266 -18.72888 -14.04016 -10.06619 -10.04756 -9.97423 -9.96520 -9.96465 -6.45092 -4.66824 -4.66742 -4.66501 -1.04452 -1.02743 -0.96348 -0.95379 -0.94814 -0.91141 -0.88585 -0.85947 -0.72204 -0.70849 -0.63787 -0.58986 -0.57175 -0.53870 -0.49410 -0.48464 -0.48124 -0.45928 -0.45520 -0.44674 -0.43236 -0.41953 -0.41378 -0.40235 -0.38363 -0.36879 -0.36160 -0.35970 -0.35390 -0.34485 -0.32616 -0.30980 -0.30124 -0.28307 -0.27627 -0.26995 -0.25845 -0.24756 -0.23198 -0.22408 -0.19504 -0.07463 -0.05721 -0.02337 0.00189 0.02161 0.03272 0.04480 0.05633 0.07145 0.08745 0.09136 0.09879 0.11242 0.11892 0.12835 0.13461 0.14266 0.14874 0.17332 0.18827 0.19490 0.20910 0.21516 0.23046 0.25097 0.27382 0.29583 0.32196 0.32992 0.33245 0.34436 0.35146 0.35971 0.37030 0.39302 0.40317 0.41506 0.43038 0.43776 0.45124 0.46821 0.47480 0.48874 0.51541 0.57404 0.59541 0.61185 0.62131 0.63085 0.63368 0.65234 0.66006 0.66147 0.68627 0.68892 0.71621 0.74656 0.78464 0.79703 0.80288 0.81036 0.81630 0.84461 0.84533 0.86615 0.87200 0.89952 0.91437 0.91736 0.94417 0.96108 0.98250 0.98809 1.02079 1.03488 1.05578 1.06528 1.10264 1.11787 1.13203 1.14045 1.26964 1.33743 1.35641 1.43932 1.48465 1.60651 1.66063 1.68763 1.69590 1.72802 4.65214 4.67450 4.71481 6.17977 22.34127 22.37261 22.50110 22.57726 22.59498 31.45672 41.41253 41.44801 41.45849 41.48091 41.51153 41.52530 41.53462 166.52836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O O O O O N C C C C C H H H H H H H H H H 1.259536 -0.689815 -0.690198 -0.624906 -0.398801 -0.396873 -0.250122 -0.301154 -0.059185 -0.716391 -0.460379 -0.450061 0.269360 0.307718 0.294618 0.274992 0.280068 0.256725 0.260251 0.251823 0.415301 0.395724 0.385106 0.386662 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 P O O O O O O O N C C C C C 1.259536 -0.274514 -0.294474 -0.624906 -0.013696 -0.010211 -0.250122 -0.301154 -0.059185 -0.146781 0.076415 0.062013 0.269360 0.307718 0.00000 -1.33874480e+00 -3.21890808e-01 1.11586786e+00 1.19738099e+02 7.96743684e-01 1.06626549e+02 -2.91742287e-01 1.32384421e+00 9.43701110e+01 -12.1604 -0.0005 -0.0004 0.0007 8.3996 13.9362 38.8216 52.7230 63.8800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4685 52.6847 63.8571 82.9481 92.7796 117.9025 124.8308 138.3138 171.2891 188.7033 212.1007 232.1000 311.8241 315.0353 340.4710 343.5975 352.7907 403.1073 435.1753 452.9724 478.7067 500.1191 590.5988 607.9668 615.8747 641.6917 675.9611 695.3941 716.8562 764.3328 828.7817 840.2987 883.3674 896.0461 953.8527 978.9123 1005.8571 1031.4138 1067.5030 1077.9508 1157.2115 1174.5253 1201.5798 1222.3711 1278.3476 1295.1474 1312.4390 1346.0795 1355.5336 1373.9865 1387.1761 1411.3734 1430.7428 1435.4817 1648.6955 1657.7007 2952.4622 2970.7802 3004.3906 3070.0055 3090.9106 3098.5588 3194.9752 3510.7515 3519.8369 3607.5349 6.6514 10.1188 7.9032 3.9949 7.5577 7.7564 1.9017 7.6142 5.7379 2.3745 6.1498 4.8261 5.4762 8.1436 4.2932 5.4804 2.6400 6.0829 2.6190 2.0791 2.5143 2.9984 2.0878 2.8012 3.1191 2.3102 2.2368 7.2883 1.2251 5.1391 5.0167 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