Gaussian 09 GINC-KIMIK2079 CBGUSER 000274436 EM64L-G09RevD.01 10-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 174.08989999999994 0 1 AuxInfo=1/0/N:11,13,7,8,6,10,9,12,5,2,1,4,3/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:24O1O1OO1NCCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s1s5s6;s2s6;s5;s3s4s10;s3;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13068.inp" -scrdir="/scratch/" chk=000274436.chk nprocshared=4 mem=3GB #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 000274436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 10 11 11 11 13 13 13 9 10 12 13 12 8 9 11 7 9 10 14 8 15 16 17 18 12 19 20 21 22 23 24 1.2109 1.1954 1.3604 1.4571 1.2049 1.4856 1.3895 1.4698 1.5454 1.5444 1.512 1.1193 1.5456 1.1055 1.1071 1.111 1.1092 1.5547 1.1092 1.1028 1.1033 1.0945 1.0945 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 8 8 9 7 7 7 9 9 10 6 6 6 8 8 15 5 5 5 7 7 17 1 1 5 2 2 6 5 5 5 19 19 20 3 3 4 3 3 3 22 22 23 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 9 11 11 9 10 14 10 14 14 8 15 16 15 16 16 7 17 18 17 18 18 5 6 6 6 12 12 19 20 21 20 21 21 4 10 10 22 23 24 23 24 24 117.2403 114.2192 121.1575 124.4203 105.549 110.3083 111.3923 112.1424 107.7699 109.6144 106.1261 110.1889 112.4018 110.9197 111.5098 105.7767 104.3283 110.6637 110.4999 111.7717 111.9139 107.6899 125.5981 126.6528 107.671 127.9391 120.6298 111.3075 109.5503 110.8392 111.255 108.0864 107.9476 109.0639 124.7311 108.8528 126.3892 108.3598 110.4489 102.3974 111.0911 111.9169 112.2374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 13 13 12 12 12 9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 9 9 9 10 10 10 14 14 14 7 7 10 10 14 14 7 7 9 9 14 14 6 6 6 15 15 15 16 16 16 2 2 6 6 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 4 10 22 23 24 7 17 18 7 17 18 1 6 1 6 19 20 21 19 20 21 8 15 16 8 15 16 8 15 16 1 5 1 5 1 5 2 12 2 12 2 12 5 17 18 5 17 18 5 17 18 3 4 3 4 3.8827 -177.9033 76.1124 -45.7848 -165.4877 9.8335 -110.529 130.2801 -175.123 64.5146 -54.6764 -178.146 -1.1892 6.9962 -176.047 -179.4258 61.3864 -60.1511 -4.9069 -124.0947 114.3677 13.675 -106.4793 135.8166 -107.6661 132.1796 14.4755 130.3692 10.2149 -107.4892 168.8932 -8.0224 -70.9635 112.121 49.766 -127.1495 101.5435 -74.3839 -15.7907 168.2819 -135.4476 48.625 -14.1298 105.4873 -133.6249 105.5483 -134.8346 -13.9469 -136.8375 -17.2204 103.6674 89.0876 -92.7357 -94.6447 83.532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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= 5050 NPrTT= 25957 LenC2= 4672 LenP2D= 16094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.70D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00254 0.00475 0.00590 0.00720 0.00768 0.00997 0.02146 0.02239 0.02664 0.03360 0.03845 0.04355 0.04685 0.05091 0.05627 0.06017 0.06642 0.07094 0.07260 0.07618 0.07812 0.08218 0.10195 0.10539 0.10656 0.13378 0.15760 0.15974 0.15993 0.16029 0.16110 0.16415 0.19937 0.20442 0.21908 0.23073 0.23604 0.24863 0.25260 0.25541 0.25987 0.27009 0.27133 0.27850 0.27999 0.31328 0.32045 0.32141 0.32585 0.32713 0.32794 0.32996 0.33297 0.33373 0.33480 0.34152 0.34336 0.34516 0.35837 0.36975 0.44590 0.51247 0.70386 0.98423 1.02413 RFO step: Lambda=-1.20869330D-07. 1 2 3 0.00193524 0.00000402 0.00000000 0.00000384 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.38390 2.37008 2.60076 2.81110 2.36871 2.78983 2.61274 2.76423 2.92038 2.96150 2.88488 2.08452 2.94052 2.08371 2.08149 2.09342 2.08964 2.91206 2.08312 2.09004 2.09209 2.08361 2.08371 2.07473 2.01729 1.99863 2.13838 2.14104 1.82265 1.98699 2.00332 1.87799 1.87635 1.88865 1.83718 1.91228 1.95103 1.92370 1.93767 1.90142 1.81177 1.92540 1.92735 1.94879 1.96079 1.88945 2.20981 2.20135 1.87176 2.16238 2.12892 1.99154 1.88570 1.93515 1.93727 1.90599 1.90234 1.89694 2.18589 1.95163 2.14556 1.91846 1.91606 1.82529 1.91241 1.94458 1.94541 -0.02612 3.13025 1.09851 -1.00632 -3.09538 0.25662 -1.83343 2.36180 -2.99101 1.20212 -0.88583 3.08615 -0.03139 0.05078 -3.06677 -3.10988 1.08524 -1.02502 -0.08294 -2.17101 2.00192 0.35425 -1.71400 2.45962 -1.68905 2.52588 0.41632 2.40409 0.33583 -1.77373 2.95579 -0.20970 -1.21023 1.90746 0.82048 -2.34502 0.26218 -2.85132 -1.74876 1.42093 2.51181 -0.60169 -0.36968 1.70439 -2.45214 1.69090 -2.51822 -0.39157 -2.48380 -0.40973 1.71693 0.66157 -2.46564 -2.50751 0.64846 0.00002 0.00007 0.00009 -0.00002 -0.00008 0.00000 0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00018 0.00000 0.00004 -0.00010 -0.00005 0.00015 0.00001 -0.00005 -0.00041 0.00013 0.00006 0.00005 0.00003 -0.00003 0.00000 0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00015 -0.00010 0.00006 0.00000 0.00010 -0.00022 0.00022 0.00022 -0.00009 -0.00021 -0.00001 -0.00001 0.00004 -0.00008 0.00001 0.00005 0.00002 0.00007 0.00004 -0.00014 0.00000 0.00002 -0.00015 0.00007 0.00009 0.00005 -0.00023 0.00018 -0.00005 0.00002 -0.00007 -0.00003 0.00008 0.00005 0.00005 -0.00033 0.00028 -0.00008 0.00012 0.00003 -0.00003 -0.00005 0.00002 0.00069 0.00058 0.00164 0.00165 0.00155 -0.00005 0.00007 -0.00002 -0.00038 -0.00026 -0.00035 -0.00014 -0.00013 0.00018 0.00020 0.00009 0.00015 0.00011 -0.00027 -0.00022 -0.00025 -0.00027 -0.00016 -0.00024 -0.00049 -0.00038 -0.00046 -0.00020 -0.00009 -0.00017 0.00026 0.00024 0.00017 0.00015 -0.00001 -0.00003 0.00080 0.00085 0.00066 0.00071 0.00076 0.00081 0.00021 0.00023 0.00016 0.00016 0.00018 0.00010 0.00016 0.00018 0.00011 -0.00173 -0.00185 -0.00178 -0.00189 0.00014 0.00007 0.00015 -0.00005 0.00000 -0.00003 0.00006 -0.00004 -0.00002 -0.00007 0.00019 -0.00001 0.00012 -0.00006 0.00001 0.00001 -0.00001 0.00012 0.00000 0.00002 0.00000 0.00007 0.00001 0.00000 -0.00020 0.00004 0.00010 -0.00015 0.00013 0.00028 -0.00007 -0.00005 0.00006 -0.00034 0.00004 0.00006 -0.00011 -0.00003 -0.00006 0.00010 0.00001 -0.00012 0.00013 0.00007 -0.00003 -0.00006 -0.00013 0.00014 0.00000 0.00004 0.00009 -0.00014 -0.00006 -0.00007 0.00013 0.00001 0.00002 -0.00004 -0.00002 -0.00009 0.00011 -0.00034 0.00020 -0.00001 0.00007 -0.00008 0.00014 -0.00005 0.00040 0.00446 0.00446 0.00419 0.00003 -0.00001 0.00006 -0.00013 -0.00016 -0.00010 -0.00022 -0.00045 -0.00008 -0.00031 -0.00006 0.00000 0.00001 -0.00022 -0.00016 -0.00015 -0.00064 -0.00067 -0.00076 -0.00081 -0.00083 -0.00092 -0.00052 -0.00054 -0.00063 0.00044 0.00067 0.00081 0.00103 0.00042 0.00064 -0.00096 -0.00053 -0.00125 -0.00081 -0.00112 -0.00069 0.00042 0.00032 0.00027 0.00050 0.00040 0.00035 0.00056 0.00046 0.00042 0.00127 0.00170 0.00084 0.00128 0.00019 -0.00011 0.00015 -0.00001 -0.00010 -0.00008 0.00021 -0.00003 -0.00007 -0.00048 0.00032 0.00005 0.00017 -0.00003 -0.00002 0.00001 -0.00001 0.00017 0.00000 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00005 -0.00005 0.00016 -0.00015 0.00023 0.00006 0.00016 0.00017 -0.00003 -0.00055 0.00004 0.00005 -0.00007 -0.00011 -0.00006 0.00015 0.00003 -0.00005 0.00017 -0.00007 -0.00003 -0.00004 -0.00029 0.00021 0.00009 0.00009 -0.00014 0.00003 -0.00011 -0.00005 0.00006 -0.00002 0.00010 0.00002 0.00002 -0.00042 0.00039 -0.00042 0.00032 0.00002 0.00004 -0.00013 0.00016 0.00065 0.00098 0.00609 0.00610 0.00574 -0.00003 0.00006 0.00004 -0.00051 -0.00042 -0.00045 -0.00036 -0.00058 0.00010 -0.00011 0.00003 0.00014 0.00012 -0.00049 -0.00037 -0.00040 -0.00091 -0.00083 -0.00100 -0.00130 -0.00121 -0.00138 -0.00072 -0.00063 -0.00080 0.00070 0.00091 0.00098 0.00118 0.00041 0.00062 -0.00016 0.00032 -0.00059 -0.00011 -0.00036 0.00012 0.00063 0.00055 0.00043 0.00065 0.00058 0.00045 0.00073 0.00065 0.00053 -0.00047 -0.00014 -0.00094 -0.00061 2.38409 2.36998 2.60091 2.81109 2.36861 2.78975 2.61295 2.76420 2.92031 2.96101 2.88520 2.08457 2.94069 2.08368 2.08147 2.09343 2.08964 2.91223 2.08313 2.09003 2.09209 2.08366 2.08373 2.07472 2.01724 1.99858 2.13854 2.14090 1.82289 1.98705 2.00348 1.87816 1.87631 1.88810 1.83721 1.91233 1.95095 1.92359 1.93761 1.90157 1.81180 1.92535 1.92752 1.94872 1.96076 1.88941 2.20952 2.20155 1.87185 2.16247 2.12878 1.99157 1.88560 1.93510 1.93734 1.90597 1.90244 1.89696 2.18592 1.95121 2.14596 1.91804 1.91638 1.82531 1.91246 1.94446 1.94557 -0.02547 3.13122 1.10461 -1.00022 -3.08964 0.25660 -1.83337 2.36184 -2.99152 1.20170 -0.88627 3.08579 -0.03197 0.05088 -3.06688 -3.10986 1.08538 -1.02491 -0.08343 -2.17138 2.00152 0.35334 -1.71483 2.45862 -1.69034 2.52467 0.41493 2.40337 0.33520 -1.77454 2.95649 -0.20880 -1.20925 1.90865 0.82089 -2.34440 0.26202 -2.85100 -1.74935 1.42082 2.51145 -0.60157 -0.36905 1.70494 -2.45171 1.69155 -2.51765 -0.39111 -2.48307 -0.40908 1.71745 0.66110 -2.46579 -2.50845 0.64784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.009734 0.001935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.054915e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 10 11 11 11 13 13 13 9 10 12 13 12 8 9 11 7 9 10 14 8 15 16 17 18 12 19 20 21 22 23 24 1.2615 1.2542 1.3763 1.4876 1.2535 1.4763 1.3826 1.4628 1.5454 1.5672 1.5266 1.1031 1.5561 1.1027 1.1015 1.1078 1.1058 1.541 1.1023 1.106 1.1071 1.1026 1.1027 1.0979 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 8 8 9 7 7 7 9 9 10 6 6 6 8 8 15 5 5 5 7 7 17 1 1 5 2 2 6 5 5 5 19 19 20 3 3 4 3 3 3 22 22 23 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 13 13 12 12 12 9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 9 9 9 10 10 10 14 14 14 7 7 10 10 14 14 7 7 9 9 14 14 6 6 6 15 15 15 16 16 16 2 2 6 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 4 10 22 23 24 7 17 18 7 17 18 1 6 1 6 19 20 21 19 20 21 8 15 16 8 15 16 8 15 16 1 5 1 5 1 5 2 12 2 12 2 12 5 17 18 5 17 18 5 17 18 3 4 3 -1.4966 179.3499 62.9402 -57.6581 -177.3523 14.7035 -105.048 135.3213 -171.372 68.8766 -50.7541 176.8234 -1.7986 2.9093 -175.7127 -178.1831 62.1795 -58.7296 -4.7521 -124.3896 114.7014 20.2972 -98.2052 140.9256 -96.7753 144.7223 23.8531 137.7441 19.2417 -101.6275 169.3543 -12.0151 -69.341 109.2896 47.0099 -134.3596 15.0218 -163.3684 -100.1964 81.4133 143.9159 -34.4744 -21.1811 97.6542 -140.4974 96.8812 -144.2835 -22.4351 -142.3112 -23.4759 98.3726 37.9053 -141.271 -143.6699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.08989999999994 AuxInfo=1/0/N:11,13,7,8,6,10,9,12,5,2,1,4,3/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:24O1O1OO1NCCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s1s5s6;s2s6;s5;s3s4s10;s3;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.314690 0.000000 4.782922 3.074260 0.000000 5.506075 3.221886 2.273849 0.000000 2.314253 3.656357 5.531559 5.276957 0.000000 2.466608 2.436712 3.225825 3.250176 2.370380 0.000000 3.631729 3.359032 4.178502 3.313291 2.394224 1.545409 0.000000 3.575159 3.879012 5.490760 4.652102 1.485553 2.470658 1.545630 0.000000 1.210885 2.888435 4.456597 4.705857 1.389507 1.544397 2.460291 2.414782 0.000000 3.172813 1.195433 2.373788 2.468130 3.397354 1.511952 2.509226 3.426440 2.536015 0.000000 2.937044 4.730388 6.890513 6.692250 1.469763 3.798211 3.806188 2.574186 2.529769 4.709720 0.000000 4.536673 2.395836 1.360439 1.204908 4.730852 2.532089 3.146030 4.443286 3.907962 1.554716 6.128383 0.000000 6.196085 4.418068 1.457126 2.732062 6.886351 4.537447 5.274543 6.697242 5.856328 3.748683 8.281493 2.405978 0.000000 2.747441 3.208707 2.974067 3.466785 3.149515 1.119335 2.214298 3.312732 2.166391 2.162206 4.513903 2.684442 4.159119 0.000000 4.185517 4.322079 4.524975 3.708167 3.043337 2.188563 1.105548 2.198061 3.105857 3.327764 4.375761 3.650681 5.447772 2.342565 0.000000 4.483937 3.323532 4.045311 2.616854 3.267149 2.217694 1.107142 2.206720 3.334149 2.541305 4.621625 2.807865 4.990434 2.901505 1.764535 0.000000 4.209367 3.854813 5.850975 4.752098 2.146194 3.127984 2.212978 1.111040 3.098605 3.661491 2.914929 4.673286 7.040426 4.119971 3.027805 2.383740 0.000000 4.301632 4.975631 6.352590 5.432058 2.142732 3.328303 2.213361 1.109197 3.218825 4.442504 2.844390 5.328716 7.482330 3.960574 2.367614 2.866463 1.792672 0.000000 2.541164 4.885161 7.024723 7.167149 2.117011 4.120722 4.494959 3.489427 2.629994 4.961657 1.109239 6.443754 8.451873 4.710125 5.057609 5.361331 3.883094 3.843200 0.000000 3.704276 5.689678 7.616738 7.327580 2.128257 4.422172 4.191685 2.888576 3.272564 5.523280 1.102762 6.843499 8.958650 5.007332 4.527437 5.062870 3.348355 2.719102 1.790530 0.000000 3.671573 4.828378 7.325333 6.936102 2.133794 4.362885 4.249182 2.886690 3.223882 5.014658 1.103266 6.453558 8.719320 5.235900 4.963820 4.862919 2.793810 3.224944 1.789363 1.796676 0.000000 6.813045 4.575012 2.079883 2.951175 7.459139 5.185416 5.877962 7.235023 6.469672 4.140743 8.824830 2.796002 1.094526 4.988165 6.180365 5.447133 7.428885 8.085238 9.006194 9.572864 9.149509 0.000000 6.591874 4.925152 2.106083 2.544175 6.995455 4.651734 5.103573 6.609069 6.097925 4.085298 8.441909 2.616725 1.094520 4.226080 5.102602 4.744575 6.982618 7.278385 8.725386 9.018913 8.903932 1.805035 0.000000 6.361556 5.013588 2.002418 3.748411 7.351373 5.011860 5.922543 7.326110 6.202064 4.361395 8.705066 3.236465 1.095830 4.450062 6.021859 5.799450 7.772022 8.089349 8.759535 9.368677 9.229064 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0.90356 0.93117 0.95556 0.97192 0.99296 1.02582 1.04862 1.05294 1.06072 1.07867 1.08578 1.10406 1.11730 1.16489 1.20059 1.25742 1.30343 1.36621 1.45646 1.62866 1.64091 1.69641 1.72410 22.34485 22.48609 22.48979 22.52386 22.54161 22.55968 22.62949 22.66084 31.47942 41.47513 41.50530 41.52351 41.57013 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 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 -18.82462 -18.78916 -18.78552 -18.73441 -14.03313 -10.04205 -10.01708 -9.99789 -9.96112 -9.95079 -9.93456 -9.93103 -9.92674 -1.05460 -1.01577 -0.97336 -0.97287 -0.87068 -0.75788 -0.70175 -0.67281 -0.64825 -0.59979 -0.56698 -0.51859 -0.49230 -0.48249 -0.45690 -0.44731 -0.43240 -0.43083 -0.41304 -0.40666 -0.39829 -0.39155 -0.38317 -0.37537 -0.36786 -0.34718 -0.34488 -0.34234 -0.33256 -0.32681 -0.31451 -0.27941 -0.27665 -0.21969 -0.20723 -0.20563 -0.08296 -0.05677 -0.01442 0.04181 0.05339 0.07527 0.07823 0.09423 0.10114 0.10696 0.11941 0.14010 0.14670 0.14857 0.15966 0.16293 0.16978 0.17400 0.18869 0.19031 0.19227 0.21297 0.21709 0.22916 0.23120 0.24135 0.24380 0.25874 0.26867 0.27840 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13242 0.85925 0.97103 0.83270 1.28636 1.07455 1.05619 0.41915 0.21002 0.36518 1.13249 0.85914 0.98317 0.83511 1.33234 0.98108 1.08251 0.40095 0.27802 0.21588 1.13236 0.85931 0.95294 0.86709 1.03975 1.20460 1.19637 0.20783 0.37782 0.39305 1.13247 0.85919 0.97601 0.83749 1.24112 1.08835 1.07747 0.38406 0.22906 0.37035 1.15922 0.83111 0.82589 0.66536 0.96398 0.95308 1.15501 0.09818 0.08596 0.39617 1.17425 0.81397 0.72535 0.63057 0.88487 0.86915 0.91106 0.09545 0.01838 0.19360 1.17425 0.81422 0.72227 0.64665 0.87925 0.85829 0.93610 0.11560 0.09192 0.23317 1.17434 0.81429 0.73367 0.62674 0.87610 0.80251 0.94763 0.09846 0.07851 0.20849 1.17448 0.81399 0.78948 0.20690 0.87656 0.86990 0.76766 0.12574 0.06292 0.14261 1.17456 0.81371 0.79676 0.35567 0.91358 0.72951 0.84674 0.06808 0.13019 0.05974 1.17423 0.81443 0.73289 0.69558 0.78122 0.96835 0.94376 0.08602 0.21666 0.19977 1.17455 0.81377 0.80870 0.26840 0.89474 0.83344 0.75444 0.08431 0.08311 0.15576 1.17433 0.81432 0.75420 0.66875 0.69897 0.98746 0.96345 0.06129 0.18280 0.20003 0.50221 0.20989 0.51356 0.23971 0.50914 0.22467 0.51331 0.25514 0.51383 0.25532 0.50167 0.23003 0.51223 0.26043 0.51145 0.25613 0.51334 0.23887 0.51205 0.24344 0.51360 0.24416 0.1913 -3.9538 1.9554 4.4150 -56.4774 -83.6115 -76.5467 11.7776 8.6258 -1.6182 15.7345 -11.3996 -4.3349 11.7776 8.6258 -1.6182 25.1923 12.0134 -9.8945 -5.7281 16.2613 5.6744 4.3340 2.3912 -5.7087 3.0492 -2282.3986 -587.9035 -280.6795 42.6337 30.9890 -5.7556 -29.0241 -49.6492 -8.5810 -589.0253 -486.2614 -142.6657 -17.5611 -5.6693 -7.5517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:11,13,7,8,6,10,9,12,5,2,1,4,3/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:24O1O1OO1NCCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s1s5s6;s2s6;s5;s3s4s10;s3;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.099865 0.000000 3.917799 2.828434 0.000000 3.604856 3.509656 2.335847 0.000000 2.362925 3.780985 5.086369 4.988838 0.000000 2.525587 2.457453 3.688380 2.968363 2.377432 0.000000 3.680248 2.892486 4.966899 4.381015 2.386899 1.545398 0.000000 3.618633 3.478274 5.529497 5.392520 1.476315 2.464875 1.556056 0.000000 1.261505 3.339971 4.038286 3.697068 1.382602 1.567157 2.459942 2.405171 0.000000 3.129935 1.254194 2.417719 2.458869 3.328285 1.526613 2.574180 3.363622 2.496677 0.000000 2.933341 4.977250 6.014210 6.152089 1.462768 3.792715 3.798464 2.577032 2.496970 4.607715 0.000000 3.304277 2.448425 1.376263 1.253469 4.402330 2.574278 3.939450 4.757766 3.240193 1.540997 5.538147 0.000000 4.765493 4.287572 1.487570 2.760452 6.335255 4.919824 6.305320 6.914852 5.171493 3.794844 7.168384 2.423846 0.000000 2.768980 3.248664 3.935322 2.515681 3.181733 1.103078 2.243687 3.365380 2.170902 2.144739 4.527909 2.626817 4.933637 0.000000 4.152771 3.895684 5.787541 4.803285 2.953503 2.178399 1.102654 2.196179 3.024402 3.436279 4.270471 4.622582 7.030896 2.401656 0.000000 4.548104 2.545715 5.025997 4.630826 3.278947 2.205676 1.101476 2.205482 3.355235 2.644892 4.644172 4.088223 6.411414 2.881288 1.793786 0.000000 4.189935 3.213967 5.501151 5.784810 2.131297 3.052324 2.218297 1.107790 3.044285 3.484183 2.947107 4.949661 6.951292 4.085869 3.060106 2.396828 0.000000 4.379161 4.527218 6.618108 6.327455 2.131177 3.361827 2.225407 1.105791 3.231706 4.414283 2.827252 5.791327 7.985418 4.095784 2.391331 2.834382 1.793746 0.000000 2.473958 5.352054 5.850256 5.990169 2.086554 4.073320 4.447173 3.464860 2.554845 4.814927 1.102342 5.459744 6.833686 4.661634 4.899722 5.348834 3.874543 3.820392 0.000000 3.723677 5.830361 7.021662 6.941544 2.125075 4.427487 4.175896 2.905549 3.249315 5.446893 1.106000 6.432221 8.173934 5.058275 4.408009 5.064669 3.415418 2.720575 1.800141 0.000000 3.653802 5.009459 6.172296 6.681373 2.127415 4.358424 4.265294 2.884662 3.196654 4.894491 1.107087 5.894096 7.376454 5.240640 4.900244 4.920656 2.828969 3.176493 1.798690 1.798189 0.000000 5.512002 4.623990 2.132187 2.772872 7.012603 5.302490 6.640856 7.450734 5.814341 4.158172 7.976094 2.735703 1.102601 5.173335 7.289445 6.642760 7.516350 8.506928 7.704026 8.943435 8.230787 0.000000 4.363914 4.855302 2.130494 2.718074 6.254665 4.968658 6.459328 7.023246 5.004606 4.125996 6.993907 2.695672 1.102654 4.849416 7.091953 6.740481 7.197321 8.047626 6.517221 7.959442 7.315801 1.801716 0.000000 5.389146 4.746986 2.059268 3.820921 6.869367 5.694589 7.012125 7.466519 5.817830 4.475049 7.570588 3.296422 1.097898 5.849931 7.826310 7.069906 7.369044 8.557099 7.215884 8.626263 7.638391 1.818007 1.818566 0.000000 1.4414269 0.4947515 0.4407184 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= 151 151 151 151 151 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 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= 5050 NPrTT= 25957 LenC2= 4697 LenP2D= 16173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.94D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -665.950194843097 -666.023133447643 -0.072938604546 -666.154789372611 -0.131655924968 -665.408666612306 0.746122760304 -666.184209671668 -0.775543059362 -666.256296555613 -0.072086883945 -666.259194823795 -0.002898268182 -666.259550928182 -0.000356104387 -666.259581157121 -0.000030228940 -666.259589146823 -0.000007989702 -666.259656577225 -0.000067430403 -666.259656359949 0.000000217276 -666.259656764868 -0.000000404918 -666.259656811723 -0.000000046855 -666.259656828197 -0.000000016474 -666.259656828595 -0.000000000399 -666.259656828622 -0.000000000027 -666.259656828650 -0.000000000028 -666.259656829 18 6.639654262881e+02 -3.194616813345e+03 1.046943189055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.52596672e-02 -1.55554058e+00 7.69313784e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009958908 0.070864974 0.013231124 -0.019124335 0.042960047 -0.071348282 -0.008357213 0.017311605 0.003796786 0.024020103 -0.066785379 -0.019278503 -0.002993987 -0.012586941 -0.005629208 -0.006001853 0.006195496 0.011802493 0.007140139 -0.014652089 0.003575035 -0.008049413 0.005907799 -0.003575564 0.003854032 -0.061512619 -0.008523939 0.026850774 -0.040597701 0.065809411 0.003997102 0.006024556 0.003576756 -0.031228550 0.050227778 0.009274773 0.005198150 0.005865195 0.006060119 -0.000233199 -0.000812890 -0.009347823 -0.001683629 0.001668018 -0.000878557 -0.002156879 0.001070521 0.001002631 -0.000692914 0.000807828 0.001131912 0.000680903 0.001335702 -0.000900293 0.004062739 -0.003560970 0.000242113 -0.001269645 -0.002127154 0.000796792 0.000048323 -0.001501574 -0.002268370 0.006255679 -0.000803197 -0.001970697 0.002912424 -0.004555482 0.001815502 0.006730156 -0.000743522 0.001605790 0.071348282 0.021662808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.282664239421 -666.282679599459 -0.000015360038 -666.282678130835 0.000001468624 -666.282679824105 -0.000001693270 -666.282679848560 -0.000000024454 -666.282679859295 -0.000000010735 -666.282679861070 -0.000000001775 -666.282679861217 -0.000000000146 -666.282679861232 -0.000000000016 -666.282679861 9 6.632962410063e+02 -3.197943665386e+03 1.049179574968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 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 -18.823925 -18.788000 -18.779686 -18.743267 -14.044496 -10.042627 -10.018169 -10.009233 -9.958106 -9.950422 -9.935670 -9.934579 -9.920417 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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-86.1456 10.3613 3.4218 -3.6729 14.6176 0.1992 -14.8168 10.3613 3.4218 -3.6729 -6.5671 78.5078 -70.2247 -5.6672 55.5575 -22.9876 -24.8704 29.8232 -17.4439 6.1704 -1964.0468 -739.2999 -448.3079 -45.0139 -83.0806 -115.3106 -48.6819 -114.5621 -51.0772 -454.9404 -497.0411 -200.6900 1.9264 -27.1540 -26.6219 0 -666.2826799 6.98E-9 3.862E-5 10.8678121,0.1481329,-11.015945,7.7034,2.5440423,-2.7307468 C01 [X(C8H11N1O4)] -0.8426008 -0.3478326 -0.4410448 @ -0.000016959 0.000030395 0.000002049 0.000006134 -0.000019411 -0.000065491 0.000084618 0.000022307 -0.000101945 -0.000013003 0.000032520 -0.000078186 -0.000047712 -0.000014359 -0.000041976 -0.000033138 -0.000050593 0.000014814 0.000008918 -0.000021716 0.000016144 -0.000037155 -0.000014317 0.000028638 0.000070150 0.000017472 0.000016742 0.000022184 0.000038332 0.000003577 0.000020012 0.000009900 -0.000006635 -0.000043713 -0.000069925 0.000202981 -0.000057832 0.000040500 0.000015268 0.000006386 0.000000948 -0.000003320 -0.000000799 0.000017615 -0.000003290 0.000013216 0.000012279 -0.000003049 -0.000000941 0.000010366 0.000001625 0.000005192 -0.000005115 -0.000001247 0.000000787 -0.000001013 0.000011515 -0.000001703 -0.000004376 0.000007879 -0.000007278 0.000000604 0.000008949 0.000010443 -0.000025066 -0.000031997 0.000015176 -0.000009594 0.000011818 -0.000002981 0.000002246 -0.000004864 174.08989999999994 AuxInfo=1/0/N:11,13,7,8,6,10,9,12,5,2,1,4,3/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:24O1O1OO1NCCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s1s5s6;s2s6;s5;s3s4s10;s3;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000274436 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:11,13,7,8,6,10,9,12,5,2,1,4,3/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:24O1O1OO1NCCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s1s5s6;s2s6;s5;s3s4s10;s3;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27917.inp" -scrdir="/scratch/" chk=000274436-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 000274436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000224 0.000055 0.044805 0.012573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.106955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.1851615254 152 356 152 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 174.08989999999994 AuxInfo=1/0/N:11,13,7,8,6,10,9,12,5,2,1,4,3/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:24O1O1OO1NCCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s1s5s6;s2s6;s5;s3s4s10;s3;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.099866 0.000000 3.917799 2.828433 0.000000 3.604856 3.509657 2.335847 0.000000 2.362925 3.780985 5.086369 4.988838 0.000000 2.525586 2.457453 3.688379 2.968363 2.377433 0.000000 3.680247 2.892487 4.966898 4.381015 2.386899 1.545398 0.000000 3.618633 3.478275 5.529497 5.392520 1.476316 2.464876 1.556056 0.000000 1.261505 3.339971 4.038286 3.697068 1.382602 1.567157 2.459941 2.405171 0.000000 3.129935 1.254195 2.417718 2.458870 3.328285 1.526613 2.574181 3.363622 2.496677 0.000000 2.933341 4.977250 6.014210 6.152089 1.462768 3.792715 3.798464 2.577032 2.496970 4.607715 0.000000 3.304277 2.448425 1.376263 1.253469 4.402330 2.574278 3.939451 4.757766 3.240193 1.540997 5.538148 0.000000 4.765493 4.287572 1.487570 2.760453 6.335256 4.919824 6.305321 6.914852 5.171493 3.794844 7.168384 2.423846 0.000000 2.768979 3.248664 3.935321 2.515681 3.181733 1.103078 2.243687 3.365380 2.170901 2.144739 4.527908 2.626817 4.933637 0.000000 4.152770 3.895685 5.787540 4.803286 2.953503 2.178400 1.102654 2.196179 3.024402 3.436280 4.270471 4.622582 7.030896 2.401656 0.000000 4.548103 2.545716 5.025996 4.630826 3.278947 2.205676 1.101476 2.205481 3.355234 2.644892 4.644172 4.088223 6.411414 2.881288 1.793786 0.000000 4.189934 3.213968 5.501151 5.784810 2.131297 3.052324 2.218297 1.107789 3.044284 3.484183 2.947107 4.949661 6.951291 4.085868 3.060105 2.396828 0.000000 4.379161 4.527218 6.618107 6.327455 2.131177 3.361827 2.225407 1.105791 3.231705 4.414284 2.827252 5.791327 7.985418 4.095783 2.391331 2.834381 1.793746 0.000000 2.473958 5.352054 5.850255 5.990169 2.086553 4.073320 4.447173 3.464860 2.554846 4.814927 1.102342 5.459744 6.833686 4.661633 4.899722 5.348833 3.874543 3.820392 0.000000 3.723677 5.830362 7.021662 6.941544 2.125075 4.427487 4.175896 2.905549 3.249315 5.446893 1.105999 6.432221 8.173934 5.058275 4.408008 5.064669 3.415418 2.720575 1.800142 0.000000 3.653802 5.009459 6.172296 6.681373 2.127414 4.358424 4.265294 2.884663 3.196655 4.894491 1.107087 5.894096 7.376454 5.240640 4.900244 4.920656 2.828970 3.176493 1.798690 1.798189 0.000000 5.512002 4.623990 2.132187 2.772872 7.012603 5.302489 6.640857 7.450734 5.814340 4.158172 7.976094 2.735703 1.102600 5.173335 7.289445 6.642760 7.516350 8.506928 7.704025 8.943435 8.230787 0.000000 4.363914 4.855302 2.130494 2.718074 6.254666 4.968658 6.459328 7.023246 5.004606 4.125996 6.993907 2.695672 1.102654 4.849416 7.091953 6.740480 7.197321 8.047626 6.517221 7.959442 7.315801 1.801715 0.000000 5.389147 4.746986 2.059268 3.820921 6.869367 5.694589 7.012126 7.466519 5.817830 4.475048 7.570589 3.296421 1.097898 5.849931 7.826311 7.069906 7.369044 8.557099 7.215884 8.626263 7.638391 1.818006 1.818565 0.000000 C8H11NO4 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 0 174.08989999999994 AuxInfo=1/0/N:11,13,7,8,6,10,9,12,5,2,1,4,3/CRV:6.3,7.3,8.3,10.1,11.1,12.1/rA:24O1O1OO1NCCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s1s5s6;s2s6;s5;s3s4s10;s3;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4414270 0.4947515 0.4407184 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= 5050 NPrTT= 25957 LenC2= 4697 LenP2D= 16173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.94D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -665.963429225228 -666.016261188604 -0.052831963376 -666.102011953628 -0.085750765024 -663.872914840628 2.229097112999 -665.986876565042 -2.113961724414 -666.184867680702 -0.197991115660 -666.231519222864 -0.046651542161 -666.234922540515 -0.003403317651 -666.273087270043 -0.038164729529 -666.282357856314 -0.009270586271 -666.282742163572 -0.000384307257 -666.282757776089 -0.000015612517 -666.282760078094 -0.000002302005 -666.282691222114 0.000068855980 -666.282691304038 -0.000000081924 -666.282691362322 -0.000000058285 -666.282691457113 -0.000000094791 -666.282691482413 -0.000000025300 -666.282691482911 -0.000000000497 -666.282691482938 -0.000000000028 -666.282691482920 0.000000000019 -666.282691482938 -0.000000000018 -666.282691483 22 6.632962228843e+02 -3.197943473137e+03 1.049179397244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408910. 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= 11628 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= 6.73D-15 1.33D-09 XBig12= 1.47D+02 5.78D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 1.41D+02 2.96D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 6.76D-01 7.70D-02. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 3.11D-04 1.58D-03. 48 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 3.39D-08 1.67D-05. 5 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 3.79D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 7.33D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.572 6.243 95.586 3.478 2.870 87.640 184.804 21.201 174.486 14.775 27.946 193.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924.700S 2018-03-12T09:43:15.000+01:00 -18.82393 -18.78801 -18.77969 -18.74326 -14.04450 -10.04263 -10.01817 -10.00924 -9.95811 -9.95042 -9.93567 -9.93458 -9.92041 -1.02788 -0.98097 -0.95721 -0.94846 -0.87752 -0.75203 -0.69221 -0.67268 -0.65058 -0.60932 -0.55675 -0.51096 -0.49331 -0.47885 -0.45358 -0.43785 -0.43264 -0.42272 -0.41417 -0.40248 -0.39060 -0.38773 -0.38146 -0.36657 -0.35096 -0.34766 -0.34373 -0.33391 -0.33076 -0.31661 -0.31327 -0.27242 -0.26578 -0.22186 -0.21282 -0.21231 -0.11892 -0.04010 -0.01090 0.03388 0.06243 0.06983 0.08165 0.09112 0.10600 0.10960 0.12358 0.13022 0.14647 0.14982 0.16463 0.16510 0.16961 0.17491 0.17906 0.18184 0.19875 0.21161 0.21948 0.22339 0.23112 0.23752 0.24368 0.25214 0.26064 0.28009 0.29288 0.29893 0.30654 0.32016 0.32972 0.35119 0.36021 0.36384 0.37610 0.38495 0.40783 0.41673 0.44438 0.45270 0.46092 0.47913 0.49632 0.50518 0.51568 0.53371 0.54230 0.56452 0.61598 0.65658 0.67296 0.70740 0.71594 0.75439 0.76968 0.77468 0.80154 0.81542 0.81670 0.84659 0.86936 0.87503 0.89029 0.90127 0.92350 0.97147 0.99138 1.02109 1.02802 1.03760 1.03953 1.04667 1.07624 1.08878 1.10066 1.12719 1.15742 1.18390 1.21706 1.29515 1.34009 1.45167 1.62250 1.65230 1.69195 1.74701 22.31590 22.47394 22.49132 22.50670 22.55127 22.56209 22.60523 22.66092 31.47700 41.48442 41.50423 41.52351 41.56600 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 O O O O N C C C C C C C C H H H H H H H H H H H -0.246793 -0.152024 -0.227686 -0.218842 -0.112980 -0.316069 -0.474746 -0.377648 0.172753 0.098830 -0.611978 0.199726 -0.500680 0.316658 0.240623 0.257716 0.249275 0.231010 0.270476 0.229668 0.231780 0.244904 0.254096 0.241929 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.246793 -0.152024 -0.227686 -0.218842 -0.112980 0.000589 0.023593 0.102637 0.172753 0.098830 0.119945 0.199726 0.240249 0.00000 -9.33982482e-01 -2.77658229e-01 -2.75377813e-01 1.26571709e+02 6.24306479e+00 9.55859169e+01 3.47821878e+00 2.87015245e+00 8.76398602e+01 -12.7231 0.0008 0.0009 0.0010 2.2812 6.6803 26.1661 48.1787 52.8830 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 26.1035 48.0429 52.8765 93.0263 105.2255 132.0937 151.0027 163.3200 166.6828 219.9024 262.5382 276.0690 295.0830 318.4670 395.6011 447.1217 544.3679 578.1521 632.1150 654.5593 710.1438 742.9027 775.6922 828.4286 856.5671 907.9071 940.6691 965.4239 1021.4328 1065.9357 1086.8999 1090.4847 1111.6577 1118.9885 1150.3915 1185.8396 1189.6214 1212.5375 1223.8740 1260.6472 1273.3456 1312.5729 1329.0901 1394.4702 1419.8152 1424.5205 1454.2225 1458.1563 1459.0071 1477.1933 1481.1155 1503.0342 1610.6732 1620.8205 1649.4164 2969.7563 2980.6339 3009.4225 3028.8680 3040.6127 3048.8791 3059.1873 3103.3384 3104.9677 3114.3044 3161.0515 5.0883 4.7756 5.4846 3.1973 1.2296 2.7822 1.2083 4.3229 3.2272 3.1980 4.8128 3.1213 3.5568 5.4444 10.2502 4.8647 6.3959 5.1304 7.1090 7.1674 3.6447 3.6484 5.1340 4.4609 3.3560 2.6392 2.7484 3.4549 4.7024 1.7518 1.8446 2.6922 1.2669 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