Gaussian 09 GINC-KIMIK2069 CBGUSER 000145634 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.099 0 1 AuxInfo=1/0/N:5,6,7,10,8,9,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,9.2/rA:24NN2CC3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s3;s4;s2s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18631.inp" -scrdir="/scratch/" chk=000145634.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 000145634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 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 1 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 2 4 10 9 4 5 6 7 8 11 12 13 14 15 16 17 18 19 9 20 21 22 23 24 1.344 1.33 1.4444 1.3357 1.5389 1.5462 1.5463 1.5467 1.3322 1.0965 1.0965 1.0965 1.0961 1.0973 1.0915 1.0971 1.096 1.0911 1.4078 1.0795 1.0806 1.0963 1.0878 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 4 4 4 5 5 6 1 1 3 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 4 4 9 2 2 8 1 1 1 22 22 23 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 10 10 9 5 6 7 6 7 7 3 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 8 21 21 22 23 24 23 24 24 111.5062 119.2639 129.2299 103.1224 110.2378 110.245 113.6198 108.9444 106.8083 106.8052 120.7629 110.273 128.9641 111.4678 111.384 111.482 106.9816 107.2963 108.0034 111.5594 110.3546 113.901 107.0182 108.4973 105.0984 110.8499 111.028 113.9173 107.3647 105.178 108.1393 102.3888 130.0373 127.5739 112.7095 118.863 128.4274 107.9223 110.1612 110.6063 106.8049 106.6647 114.3592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 2 2 10 10 2 2 2 4 4 4 1 1 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 3 3 4 4 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 2 2 4 4 4 4 10 10 10 10 10 10 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 3 8 3 8 22 23 24 22 23 24 8 21 1 8 1 8 1 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 2 21 2 21 0.0144 179.9759 179.9238 -0.0252 -0.0328 -179.9818 -3.1816 113.078 -119.5156 176.7721 -66.9682 60.4381 0.0006 -179.9913 -179.9313 0.0071 59.7526 -120.309 -60.0899 119.8485 -178.9641 -59.5558 61.1618 -57.8684 61.54 -177.7425 57.1559 176.5643 -62.7182 40.7454 159.5768 -82.4995 -80.3459 38.4855 156.4092 164.6277 -76.5409 41.3828 -162.188 -42.9417 79.4269 -40.4191 78.8272 -158.8042 76.0363 -164.7174 -42.3488 0.0231 179.9742 -179.9205 0.0306 -0.0146 179.9763 -179.9674 0.0235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3916 NPrTT= 19558 LenC2= 3835 LenP2D= 13862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.94D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00190 0.00265 0.00354 0.00638 0.00849 0.01790 0.02088 0.02256 0.03300 0.05045 0.05125 0.05314 0.05347 0.05369 0.05494 0.05535 0.05586 0.05618 0.06152 0.07059 0.07831 0.13964 0.14546 0.15119 0.15357 0.15650 0.15813 0.15858 0.15950 0.15998 0.16006 0.16041 0.16064 0.16079 0.16237 0.16320 0.16489 0.23875 0.25144 0.26913 0.27651 0.28403 0.30149 0.31000 0.33827 0.33848 0.34007 0.34037 0.34069 0.34110 0.34182 0.34279 0.34505 0.34635 0.34884 0.35278 0.35979 0.36293 0.38420 0.39210 0.40146 0.50854 0.53575 0.55840 0.58753 RFO step: Lambda=-1.15553456D-08. 1 2 0.00029001 0.00000007 0.00000008 0.00000005 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 2.64599 2.64278 2.76939 2.57902 2.89213 2.93560 2.94438 2.94794 2.66688 2.08886 2.08776 2.08760 2.08831 2.09003 2.08492 2.09051 2.08762 2.08715 2.69147 2.05383 2.05743 2.07859 2.08813 2.08115 1.96350 2.02680 2.29101 1.81768 1.89785 1.94658 1.93001 1.88366 1.88323 1.92066 2.19494 1.83841 2.24949 1.91276 1.94170 1.94427 1.88738 1.88274 1.89314 1.93352 1.91452 1.96257 1.88735 1.88809 1.87536 1.91825 1.92926 1.96413 1.89022 1.87714 1.88254 1.85542 2.20919 2.21857 1.94974 2.07989 2.25354 1.86452 1.94580 1.94340 1.89733 1.90804 1.90368 -0.00650 -3.08968 3.12237 0.00708 -0.08901 3.07888 -0.33712 1.73342 -2.41931 2.87629 -1.33635 0.79410 0.00332 -3.13451 3.06359 -0.11059 0.98846 -2.18572 -1.15486 1.95414 -3.13570 -1.04937 1.06531 -1.02150 1.06483 -3.10368 1.05346 3.13979 -1.02872 0.97268 3.05497 -1.14246 -1.11089 0.97141 3.05716 3.12134 -1.07955 1.00620 -3.08598 -1.00043 1.10565 -1.01236 1.07320 -3.10391 1.03886 3.12442 -1.05269 -0.00463 3.13441 -3.11880 0.02023 0.00083 3.13818 -3.13818 -0.00083 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00004 -0.00005 0.00007 -0.00002 -0.00003 0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00004 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00025 -0.00013 0.00031 0.00024 0.00017 0.00010 -0.00050 -0.00054 -0.00047 -0.00036 -0.00040 -0.00033 0.00016 0.00007 0.00012 0.00021 0.00019 0.00028 0.00010 0.00019 0.00002 0.00001 0.00000 -0.00007 -0.00008 -0.00009 -0.00003 -0.00004 -0.00005 0.00047 0.00047 0.00049 0.00056 0.00056 0.00057 0.00057 0.00057 0.00059 0.00038 0.00034 0.00042 0.00036 0.00032 0.00040 0.00035 0.00032 0.00039 -0.00013 -0.00029 -0.00020 -0.00037 -0.00002 0.00007 0.00015 0.00024 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00003 0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00005 0.00003 -0.00006 -0.00003 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00002 0.00004 0.00000 0.00002 -0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00003 0.00004 -0.00006 -0.00017 -0.00033 0.00014 0.00019 0.00033 0.00039 0.00077 0.00078 0.00072 0.00057 0.00058 0.00052 0.00007 0.00011 -0.00019 -0.00026 -0.00024 -0.00030 -0.00016 -0.00022 0.00006 0.00006 0.00007 0.00008 0.00007 0.00008 0.00005 0.00005 0.00006 -0.00035 -0.00034 -0.00036 -0.00037 -0.00035 -0.00038 -0.00040 -0.00039 -0.00042 -0.00038 -0.00035 -0.00037 -0.00037 -0.00034 -0.00036 -0.00032 -0.00030 -0.00032 -0.00014 0.00013 -0.00008 0.00018 0.00004 0.00000 -0.00022 -0.00027 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00004 -0.00006 0.00007 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00002 -0.00001 -0.00041 -0.00046 0.00045 0.00043 0.00050 0.00049 0.00027 0.00024 0.00025 0.00021 0.00019 0.00019 0.00023 0.00019 -0.00007 -0.00005 -0.00004 -0.00002 -0.00005 -0.00003 0.00008 0.00007 0.00007 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00012 0.00014 0.00013 0.00019 0.00021 0.00019 0.00017 0.00019 0.00017 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00007 -0.00027 -0.00017 -0.00028 -0.00018 0.00002 0.00007 -0.00008 -0.00003 2.64597 2.64279 2.76939 2.57904 2.89210 2.93557 2.94441 2.94792 2.66689 2.08887 2.08776 2.08761 2.08831 2.09004 2.08493 2.09052 2.08762 2.08716 2.69148 2.05383 2.05743 2.07858 2.08814 2.08116 1.96347 2.02685 2.29098 1.81772 1.89781 1.94652 1.93008 1.88369 1.88323 1.92066 2.19493 1.83842 2.24949 1.91274 1.94171 1.94427 1.88737 1.88276 1.89314 1.93352 1.91452 1.96253 1.88737 1.88811 1.87538 1.91822 1.92928 1.96411 1.89022 1.87714 1.88257 1.85543 2.20920 2.21856 1.94971 2.07991 2.25355 1.86448 1.94578 1.94344 1.89734 1.90806 1.90367 -0.00691 -3.09013 3.12282 0.00751 -0.08851 3.07937 -0.33686 1.73366 -2.41906 2.87650 -1.33617 0.79430 0.00354 -3.13432 3.06352 -0.11063 0.98842 -2.18574 -1.15492 1.95411 -3.13562 -1.04931 1.06538 -1.02150 1.06482 -3.10368 1.05348 3.13979 -1.02871 0.97280 3.05511 -1.14233 -1.11070 0.97161 3.05735 3.12151 -1.07936 1.00638 -3.08598 -1.00043 1.10569 -1.01236 1.07318 -3.10388 1.03889 3.12444 -1.05262 -0.00489 3.13424 -3.11909 0.02005 0.00086 3.13826 -3.13826 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001511 0.000290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.964766e-08 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 1 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 2 4 10 9 4 5 6 7 8 11 12 13 14 15 16 17 18 19 9 20 21 22 23 24 1.4002 1.3985 1.4655 1.3648 1.5304 1.5535 1.5581 1.56 1.4113 1.1054 1.1048 1.1047 1.1051 1.106 1.1033 1.1063 1.1047 1.1045 1.4243 1.0868 1.0887 1.0999 1.105 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 4 4 4 5 5 6 1 1 3 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 4 4 9 2 2 8 1 1 1 22 22 23 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 10 10 9 5 6 7 6 7 7 3 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 8 21 21 22 23 24 23 24 24 112.5 116.1268 131.2652 104.1452 108.7387 111.5308 110.5816 107.9256 107.901 110.0457 125.7607 105.3334 128.886 109.593 111.2511 111.3986 108.1391 107.8732 108.4688 110.7825 109.694 112.447 108.1373 108.1794 107.4504 109.9077 110.5383 112.5366 108.3016 107.5523 107.8614 106.3078 126.5773 127.1147 111.7121 119.169 129.1185 106.829 111.486 111.3486 108.7091 109.3229 109.0728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 2 2 10 10 2 2 2 4 4 4 1 1 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 3 3 4 4 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 2 2 4 4 4 4 10 10 10 10 10 10 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 3 8 3 8 22 23 24 22 23 24 8 21 1 8 1 8 1 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 2 21 2 -0.3723 -177.0255 178.8989 0.4056 -5.0997 176.407 -19.3157 99.3177 -138.6162 164.7991 -76.5675 45.4987 0.19 -179.5941 175.5309 -6.3361 56.6344 -125.2325 -66.1688 111.9643 -179.6625 -60.1247 61.0377 -58.5277 61.0101 -177.8275 60.3587 179.8965 -58.9411 55.7302 175.0371 -65.4581 -63.6495 55.6574 175.1622 178.8394 -61.8536 57.6512 -176.8137 -57.3202 63.3489 -58.0037 61.4897 -177.8412 59.5226 179.016 -60.3149 -0.2651 179.5883 -178.6943 1.1591 0.0477 179.8047 -179.8047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 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0.13011 0.10758 -0.01896 -0.02127 -0.03194 0.09580 -0.16400 0.04319 0.00712 0.04336 0.03236 -0.00258 0.03171 0.01656 -0.00013 0.00002 -0.00004 -0.00055 -0.00002 -0.00002 -0.00003 0.00002 -0.00010 -0.00007 0.00960 -0.04237 -0.03490 -0.01073 0.10249 0.00419 0.01357 0.02576 0.00450 0.10223 0.02171 -0.14025 -0.06553 0.06604 -0.00380 -0.03610 0.07148 -0.14851 0.09211 0.01973 0.05670 0.04272 0.01359 -0.01046 -0.03965 -0.01101 -0.07550 -0.03537 -0.05240 0.01779 -0.01507 -0.00716 -0.06757 -0.04565 0.00375 -0.03981 0.02213 -0.01293 -0.03031 0.01890 0.04416 0.01547 0.08028 -0.02069 0.06002 0.00434 -0.02567 0.00064 -0.04082 0.05863 -0.01902 -0.04391 0.02501 0.00245 0.01709 0.01137 -0.01679 -0.04693 -0.02562 -0.00102 -0.04394 0.05290 0.02993 -0.00399 -0.09987 -0.02378 -0.05442 -0.00497 0.06098 -0.02029 -0.05188 -0.04101 -0.08211 -0.08829 0.03071 -0.05376 -0.08794 -0.06506 -0.00488 0.02202 0.12568 -0.04883 -0.02604 -0.04661 0.02686 0.11767 0.28513 0.06978 0.09383 -0.24573 0.10426 0.70437 -0.10644 0.15726 -0.28551 0.67935 0.31419 0.10739 0.03521 0.06548 -0.58470 0.49521 0.45114 -0.37469 0.04956 0.01129 -0.11328 0.20148 0.01009 -0.01541 0.02250 -0.00338 0.00012 -0.00114 -0.00260 0.00182 0.00557 0.00641 -0.00060 -0.00032 -0.00037 0.00457 -0.00012 0.00014 -0.00011 0.00015 -0.00009 0.00021 -0.00612 0.00407 0.00510 -0.00247 0.01113 -0.00229 0.01284 0.00022 -0.00012 0.04840 -0.00047 -0.07911 -0.04598 0.05478 -0.01640 -0.02124 0.04492 -0.09268 0.08220 0.00676 0.05246 -0.00335 0.00491 0.00422 -0.01578 -0.04421 -0.10283 -0.02733 -0.13292 0.18746 -0.61061 -0.13797 -0.90591 -0.14931 0.39374 -0.41227 -0.02910 0.08522 -0.21551 0.21011 0.53164 -0.20494 1.04299 -0.36066 0.86741 -0.01279 -0.31028 -0.08633 -0.62683 0.58648 -0.28074 -0.62363 0.12342 -0.16880 0.35603 0.09678 -0.33942 -0.37474 -0.32310 0.10576 -0.46439 0.27829 0.40146 -0.00357 -0.60680 -0.07619 -0.16178 -0.06057 0.01258 -0.44353 -0.46996 -0.18207 -0.50941 -0.29957 0.16620 -0.33432 0.15108 -0.17698 0.16953 0.18735 0.22894 -0.60378 0.16428 0.38471 -1.21050 0.23724 -1.03102 -0.27015 -0.16764 0.47116 -0.19515 -0.89025 0.13607 -0.37750 0.81247 -1.09357 -0.71856 -0.26063 0.19792 0.23438 1.48893 -1.07875 -0.25158 0.94866 -1.03025 0.14071 -0.08630 -0.01284 -0.03042 0.09828 -0.17018 0.04902 -0.01061 0.02884 0.03204 0.00123 0.03320 0.01732 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15914 0.83092 0.83595 0.68101 0.95587 1.00748 1.14847 0.05363 0.08717 0.39142 1.15994 0.83015 0.90455 0.77681 0.93736 1.01564 0.91986 0.08940 0.10989 0.30025 1.17435 0.81400 0.72714 0.48143 0.84759 0.86964 0.86104 0.02722 -0.02339 -0.01838 1.17425 0.81397 0.75892 0.27652 0.90175 0.88567 0.84882 -0.15803 -0.13848 0.20060 1.17424 0.81424 0.72549 0.71240 0.90618 0.88059 0.92852 0.22182 0.15511 0.23646 1.17424 0.81423 0.72517 0.70708 0.92219 0.91111 0.88614 0.24879 0.19720 0.16697 1.17424 0.81423 0.72551 0.70335 0.91854 0.91161 0.88819 0.23910 0.19914 0.17069 1.17418 0.81412 0.74081 0.52745 0.91003 0.95575 0.84299 0.01098 0.21053 0.27408 1.17432 0.81416 0.76654 0.48080 0.95165 0.86313 0.82034 0.18871 0.09973 0.25073 1.17416 0.81434 0.73645 0.70029 0.98700 0.77399 0.97083 0.22309 0.08763 0.18479 0.51517 0.26604 0.51508 0.26121 0.51467 0.26179 0.51389 0.24983 0.51446 0.25921 0.52000 0.26146 0.51422 0.25961 0.51378 0.25162 0.52052 0.26597 0.51544 0.21622 0.51942 0.22201 0.50918 0.22396 0.51860 0.24015 0.51911 0.24144 2.9945 0.7078 -0.0016 3.0770 -67.2734 -55.5760 -63.1918 1.6710 -0.0811 -0.0231 -5.2597 6.4377 -1.1780 1.6710 -0.0811 -0.0231 -1.5950 -0.9397 -0.1148 -14.5018 -12.4822 -0.1713 -5.5675 0.1174 -0.2432 0.0563 -1115.9265 -564.1225 -244.1497 37.9812 0.5034 -1.7134 -0.5043 -0.0552 0.3971 -275.8011 -234.8718 -143.6794 -0.2738 0.1968 -3.7526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,7,10,8,9,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,9.2/rA:24NN2CC3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s3;s4;s2s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.400198 0.000000 2.607623 3.798680 0.000000 1.398500 2.327033 1.530448 0.000000 3.858103 4.789500 1.553452 2.506596 0.000000 3.178545 4.456887 1.558101 2.553477 2.516113 0.000000 3.235577 4.461643 1.559980 2.540551 2.517241 2.554896 0.000000 2.234106 2.308521 2.654371 1.411251 2.942512 3.751519 3.650973 0.000000 2.181079 1.364758 3.771946 2.269133 4.331414 4.681789 4.612164 1.424266 0.000000 1.465496 2.432171 3.264136 2.609014 4.751212 3.328074 3.542054 3.681899 3.552501 0.000000 4.741762 5.791454 2.187859 3.469807 1.105379 2.729077 2.745251 4.042123 5.419004 5.431202 0.000000 4.092196 4.854906 2.208599 2.766727 1.104794 2.774884 3.498887 2.902773 4.258201 5.082598 1.789644 0.000000 4.139542 4.880914 2.210399 2.776382 1.104711 3.498208 2.760474 2.841882 4.233724 5.191792 1.786562 1.792825 0.000000 3.402574 4.477633 2.206984 2.783403 2.791639 1.105085 3.523849 3.714530 4.588697 3.707944 3.124379 2.593970 3.817681 0.000000 4.227828 5.529804 2.193713 3.503917 2.708396 1.105998 2.805544 4.645274 5.694259 4.288814 2.452270 3.059927 3.730625 1.790361 0.000000 3.011256 4.343272 2.226585 2.884013 3.502461 1.103290 2.812267 4.219634 4.882839 2.672061 3.734774 3.818568 4.385439 1.788643 1.781104 0.000000 4.264550 5.531411 2.198313 3.497817 2.732369 2.790071 1.106253 4.575943 5.643553 4.439813 2.494437 3.758724 3.068289 3.811730 2.585237 3.133376 0.000000 3.518234 4.511339 2.205259 2.774971 2.770628 3.521233 1.104722 3.546246 4.483645 4.062346 3.118585 3.791653 2.554000 4.379015 3.811040 3.838129 1.792131 0.000000 3.048441 4.317568 2.230276 2.852940 3.506454 2.835719 1.104473 4.103010 4.783180 2.925780 3.761515 4.389325 3.799809 3.849045 3.194668 2.644848 1.783425 1.785705 0.000000 3.291460 3.352398 3.036501 2.236259 2.734783 4.201671 4.049968 1.086839 2.253410 4.714214 3.810956 2.545161 2.402370 4.098174 4.935681 4.876208 4.825687 3.824949 4.720527 0.000000 3.214885 2.120451 4.809987 3.335216 5.207724 5.728586 5.635769 2.273896 1.088743 4.505377 6.310898 5.037279 4.994833 5.553430 6.733388 5.948701 6.663080 5.404876 5.823807 2.767083 0.000000 2.071457 2.439943 4.274084 3.416682 5.725290 4.426172 4.433173 4.245802 3.757215 1.099943 6.458220 6.041918 6.056873 4.752383 5.385477 3.741745 5.371948 4.796525 3.728788 5.323365 4.541758 0.000000 2.134231 3.039799 3.541339 3.075496 4.981693 3.115600 4.073074 4.166194 4.097696 1.104991 5.584122 5.156775 5.611924 3.290878 4.060067 2.319795 4.823024 4.781107 3.525232 5.150551 5.030512 1.791818 0.000000 2.129701 3.276093 3.113949 2.902231 4.659055 3.214107 2.930858 4.147056 4.262046 1.101299 5.175924 5.200726 5.085153 3.890761 3.984107 2.481081 3.729992 3.515751 2.079756 5.093483 5.262148 1.795660 1.796989 0.000000 2.0130205 1.1199242 0.8648005 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= 127 128 128 128 128 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 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= 3916 NPrTT= 19558 LenC2= 3820 LenP2D= 13730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -421.879937780364 -421.946508182317 -0.066570401953 -422.100286311560 -0.153778129243 -422.105152536154 -0.004866224594 -422.128549677734 -0.023397141580 -422.129263295553 -0.000713617818 -422.129315589210 -0.000052293658 -422.129324540076 -0.000008950865 -422.129230515295 0.000094024781 -422.129230811492 -0.000000296198 -422.129230836939 -0.000000025446 -422.129230949719 -0.000000112780 -422.129230956802 -0.000000007082 -422.129230957472 -0.000000000670 -422.129230957547 -0.000000000076 -422.129230957576 -0.000000000029 -422.129230958 16 4.208708115530e+02 -2.106717779400e+03 7.007677134385e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17810745e+00 2.78479449e-01 -6.36778359e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002213267 0.044418892 -0.001438714 -0.042807557 0.010310773 -0.000048683 0.005263600 0.001741892 0.001747770 0.113204014 0.027668199 -0.003883437 -0.005329238 -0.002761041 0.002839900 0.006118145 -0.004933855 0.009927311 -0.000850477 -0.002752040 -0.009689153 -0.032363985 -0.053464194 0.000094142 -0.034411863 -0.032752288 0.000365662 -0.016727833 0.007995337 0.000172923 0.004772112 0.003755586 -0.000064847 -0.002380275 -0.003585182 0.004815750 -0.002197227 -0.002833664 -0.004884874 -0.002837782 -0.001816398 0.005342181 0.006287590 -0.002527751 0.000205408 -0.003599559 0.006118286 -0.001659163 0.005597241 -0.003053695 0.001040281 -0.001965700 -0.002025703 -0.006140175 -0.003651468 0.007068029 0.000973401 0.002462873 -0.002388927 -0.000104495 -0.004959960 -0.003504989 0.000024680 -0.005228132 -0.001801374 -0.000053028 0.008412182 0.006015226 0.003140433 0.009406567 0.005108879 -0.002723272 0.113204014 0.018665783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.152797168658 -422.152804813115 -0.000007644457 -422.152804829319 -0.000000016204 -422.152804833850 -0.000000004531 -422.152804839130 -0.000000005280 -422.152804839487 -0.000000000358 -422.152804839507 -0.000000000020 -422.152804839507 0.000000000001 -422.152804840 8 4.199775446415e+02 -2.080524858857e+03 6.882809563860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 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 O O O O O O O O O O O O O O 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 -14.061862 -14.004336 -9.933333 -9.932760 -9.932213 -9.905046 -9.890543 -9.890152 -9.887637 -9.886113 -0.944547 -0.765062 -0.748205 -0.688663 -0.628695 -0.623156 -0.620266 -0.540617 -0.522123 -0.490100 -0.441577 -0.417507 -0.400242 -0.396870 -0.393093 -0.374759 -0.370567 -0.348092 -0.347218 -0.337154 -0.335361 -0.323631 -0.302648 -0.296511 -0.288799 -0.223217 -0.210560 -0.201442 -0.016191 0.033618 0.064673 0.080437 0.100031 0.101419 0.111235 0.119132 0.124663 0.135069 0.138205 0.151509 0.153971 0.157948 0.161519 0.166810 0.181672 0.188843 0.197664 0.203224 0.207648 0.227429 0.233378 0.255082 0.263633 0.268469 0.279912 0.288178 0.297688 0.311870 0.322478 0.332392 0.348214 0.350291 0.359596 0.384620 0.387660 0.408578 0.412481 0.416950 0.430211 0.439372 0.460612 0.467386 0.497973 0.521360 0.535323 0.552867 0.577614 0.620849 0.626328 0.661336 0.678182 0.706834 0.715918 0.843262 0.879445 0.919045 0.923200 0.943349 0.962436 0.987082 1.035597 1.048687 1.063703 1.074694 1.083954 1.108299 1.115625 1.138731 1.154182 1.177019 1.221486 1.234178 1.246787 1.273421 1.290372 1.374469 1.455410 1.525961 22.393758 22.536699 22.546686 22.593477 22.629389 22.640133 22.684840 22.731253 31.469742 31.527809 22.045714 22.048962 15.956304 15.960656 15.956833 15.954757 15.956541 15.956474 15.956360 15.954356 1.897408 1.673098 1.564233 1.737787 1.597999 1.335516 1.375193 1.507610 1.543866 1.402764 1.201880 1.078292 1.048289 0.965035 1.371178 1.237141 1.277500 1.156120 1.088173 1.140479 1.167352 1.069398 1.374490 1.239581 1.329158 1.935490 1.480818 1.445965 1.912380 1.538489 1.075458 1.612819 1.205635 1.077800 1.133679 1.203718 1.593826 1.127148 1.178244 1.117366 1.037655 1.109380 1.182692 1.138196 1.194030 1.261596 1.189074 1.235388 1.168668 1.370765 1.209290 1.589901 1.808662 1.832983 1.589496 1.159454 1.078274 1.400818 1.715933 2.091904 1.552940 1.908122 1.680616 1.669709 1.129390 2.575826 1.735218 2.068450 2.394771 2.103807 1.870746 1.726104 2.716433 2.747045 2.389743 1.908860 1.697741 2.039884 2.491136 2.289823 2.264539 2.058601 2.497132 2.840261 3.048430 2.901459 2.960829 2.755822 3.117446 2.914843 2.677009 2.652745 2.618862 2.798694 2.625896 2.827613 2.671147 2.599052 2.593103 2.812838 2.655755 2.886919 2.776766 2.728920 2.752200 3.263956 3.488186 4.019529 57.410722 57.406919 57.393062 57.396914 57.398025 57.399071 57.388410 57.385769 80.092197 80.049195 4.199775446415D+02 PT2864.800S 2017-07-21T15:12:00.000+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 N N C C C C C C C C H H H H H H H H H H H H H H -0.151060 -0.043846 0.239363 0.436018 -0.755058 -0.753123 -0.744592 -0.460932 -0.410126 -0.652561 0.218792 0.223708 0.223544 0.236277 0.226331 0.218542 0.226171 0.234593 0.213512 0.268331 0.258567 0.266861 0.241246 0.239444 0.00000 -9.90505 -9.89054 -9.89015 -9.88764 -9.88611 -0.94455 -0.76506 -0.74821 -0.68866 -0.62870 -0.62316 -0.62027 -0.54062 -0.52212 -0.49010 -0.44158 -0.41751 -0.40024 -0.39687 -0.39309 -0.37476 -0.37057 -0.34809 -0.34722 -0.33715 -0.33536 -0.32363 -0.30265 -0.29651 -0.28880 -0.22322 -0.21056 -0.20144 -0.01619 0.03362 0.06467 0.08044 0.10003 0.10142 0.11123 0.11913 0.12466 0.13507 0.13821 0.15151 0.15397 0.15795 0.16152 0.16681 0.18167 0.18884 0.19766 0.20322 0.20765 0.22743 0.23338 0.25508 0.26363 0.26847 0.27991 0.28818 0.29769 0.31187 0.32248 0.33239 0.34821 0.35029 0.35960 0.38462 0.38766 0.40858 0.41248 0.41695 0.43021 0.43937 0.46061 0.46739 0.49797 0.52136 0.53532 0.55287 0.57761 0.62085 0.62633 0.66134 0.67818 0.70683 0.71592 0.84326 0.87945 0.91904 0.92320 0.94335 0.96244 0.98708 1.03560 1.04869 1.06370 1.07469 1.08395 1.10830 1.11563 1.13873 1.15418 1.17702 1.22149 1.23418 1.24679 1.27342 1.29037 1.37447 1.45541 1.52596 22.39376 22.53670 22.54669 22.59348 22.62939 22.64013 22.68484 22.73125 31.46974 31.52781 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.06186 -14.00434 -9.93333 -9.93276 -9.93221 -9.90505 -9.89054 -9.89015 -9.88764 -9.88611 -0.94455 -0.76506 -0.74821 -0.68866 -0.62870 -0.62316 -0.62027 -0.54062 -0.52212 -0.49010 -0.44158 -0.41751 -0.40024 -0.39687 -0.39309 -0.37476 -0.37057 -0.34809 -0.34722 -0.33715 -0.33536 -0.32363 -0.30265 -0.29651 -0.28880 -0.22322 -0.21056 -0.20144 -0.01619 0.03362 0.06467 0.08044 0.10003 0.10142 0.11123 0.11913 0.12466 0.13507 0.13821 0.15151 0.15397 0.15795 0.16152 0.16681 0.18167 0.18884 0.19766 0.20322 0.20765 0.22743 0.23338 0.25508 0.26363 0.26847 0.27991 0.28818 0.29769 0.31187 0.32248 0.33239 0.34821 0.35029 0.35960 0.38462 0.38766 0.40858 0.41248 0.41695 0.43021 0.43937 0.46061 0.46739 0.49797 0.52136 0.53532 0.55287 0.57761 0.62085 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6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15929 0.83091 0.83263 0.74160 0.92723 0.97874 1.13322 0.08730 0.11173 0.40571 1.16009 0.83005 0.91211 0.80616 0.90398 0.99652 0.91395 0.10754 0.11554 0.31236 1.17438 0.81401 0.72656 0.49350 0.83818 0.86913 0.85871 0.04727 -0.00535 -0.00058 1.17441 0.81406 0.75778 0.35126 0.88625 0.84269 0.82612 -0.17810 -0.11817 0.20865 1.17427 0.81426 0.72468 0.71154 0.90695 0.86978 0.92441 0.21580 0.13997 0.23142 1.17427 0.81427 0.72422 0.71353 0.91341 0.90546 0.88171 0.21647 0.20469 0.16722 1.17428 0.81425 0.72517 0.70343 0.91163 0.90934 0.87507 0.21566 0.21117 0.15417 1.17430 0.81417 0.74483 0.54784 0.88905 0.93261 0.82734 0.00457 0.20936 0.29628 1.17438 0.81422 0.76706 0.49084 0.94256 0.85358 0.80713 0.17239 0.08013 0.25474 1.17423 0.81438 0.73704 0.69867 0.98068 0.76156 0.95745 0.22286 0.08859 0.19579 0.51121 0.27715 0.51098 0.26619 0.51175 0.26958 0.50990 0.26206 0.51052 0.27432 0.51545 0.25949 0.51048 0.27486 0.50988 0.26080 0.51438 0.28111 0.51432 0.22902 0.51386 0.23387 0.50706 0.22925 0.51153 0.25289 0.51335 0.26618 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 N N C C C C C C C C H H H H H H H H H H H H H H -0.208353 -0.058309 0.184169 0.435040 -0.713072 -0.715242 -0.694179 -0.440330 -0.357029 -0.631265 0.211641 0.222835 0.218672 0.228037 0.215153 0.225063 0.214662 0.229320 0.204506 0.256664 0.252274 0.263690 0.235581 0.220470 0.00000 1.16291862e+00 2.48161737e-01 4.55831415e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9558 0.6308 0.1159 3.0246 -66.6058 -55.4857 -63.7495 1.7072 -0.0309 0.5215 -4.6588 6.4613 -1.8025 1.7072 -0.0309 0.5215 -3.2992 -1.8834 2.9519 -16.3877 -13.6847 -0.4050 -5.1764 -1.1917 -0.0578 -0.6459 -1168.2845 -590.7232 -254.1183 57.8434 0.1213 9.7657 -9.0901 -4.3219 -9.3100 -288.3360 -248.1344 -149.2318 -3.2238 -0.9062 -0.7250 0 -422.1528048 4.824E-9 1.005E-5 -3.4637184,4.8038146,-1.3400962,1.2692621,-0.0229471,0.3877299 C01 [X(C8H14N2)] 1.1629186 0.2481617 0.0455831 @ -0.000022415 0.000013302 -0.000031466 0.000020290 0.000010019 0.000036080 -0.000000817 -0.000003507 -0.000005425 0.000011355 -0.000003169 0.000028169 -0.000012691 0.000005010 -0.000000794 0.000002122 -0.000002765 0.000013430 0.000000585 -0.000004106 -0.000000679 0.000000992 0.000000988 -0.000021278 -0.000015305 -0.000015040 -0.000010860 0.000008266 0.000004078 -0.000023122 -0.000000584 -0.000002174 0.000003923 -0.000001702 -0.000003968 0.000000051 -0.000004105 -0.000002271 -0.000002414 -0.000002720 -0.000005205 0.000002320 -0.000000935 -0.000004375 0.000002490 -0.000004444 0.000003621 0.000000350 0.000004428 -0.000002721 0.000007408 0.000005304 0.000000595 0.000001142 0.000001925 0.000003023 0.000006855 -0.000002363 0.000000852 -0.000005758 -0.000002040 0.000004689 -0.000012891 0.000004308 -0.000002584 0.000001544 0.000003650 -0.000000472 0.000006754 0.000006895 0.000006180 0.000004172 124.099 AuxInfo=1/0/N:5,6,7,10,8,9,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,9.2/rA:24NN2CC3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s3;s4;s2s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000145634 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:5,6,7,10,8,9,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,9.2/rA:24NN2CC3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s3;s4;s2s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-891.inp" -scrdir="/scratch/" chk=000145634-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 000145634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 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| 0.000157 0.000043 0.057109 0.014100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.534590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.1135436927 128 296 128 38 38 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 0 124.099 AuxInfo=1/0/N:5,6,7,10,8,9,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,9.2/rA:24NN2CC3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s3;s4;s2s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.400198 0.000000 2.607623 3.798680 0.000000 1.398500 2.327034 1.530447 0.000000 3.858103 4.789501 1.553452 2.506596 0.000000 3.178545 4.456887 1.558101 2.553477 2.516113 0.000000 3.235577 4.461642 1.559981 2.540550 2.517241 2.554896 0.000000 2.234106 2.308522 2.654371 1.411252 2.942512 3.751520 3.650973 0.000000 2.181078 1.364758 3.771945 2.269133 4.331414 4.681788 4.612164 1.424266 0.000000 1.465496 2.432171 3.264136 2.609013 4.751212 3.328074 3.542053 3.681899 3.552500 0.000000 4.741762 5.791454 2.187859 3.469806 1.105379 2.729077 2.745251 4.042123 5.419003 5.431202 0.000000 4.092196 4.854907 2.208598 2.766727 1.104794 2.774884 3.498888 2.902774 4.258201 5.082598 1.789643 0.000000 4.139542 4.880914 2.210399 2.776382 1.104712 3.498209 2.760474 2.841882 4.233723 5.191791 1.786562 1.792825 0.000000 3.402575 4.477633 2.206984 2.783403 2.791639 1.105085 3.523849 3.714531 4.588697 3.707944 3.124379 2.593970 3.817681 0.000000 4.227827 5.529803 2.193712 3.503916 2.708395 1.105998 2.805543 4.645274 5.694258 4.288814 2.452271 3.059927 3.730625 1.790361 0.000000 3.011257 4.343273 2.226585 2.884013 3.502461 1.103290 2.812266 4.219635 4.882839 2.672061 3.734774 3.818568 4.385439 1.788644 1.781104 0.000000 4.264550 5.531411 2.198313 3.497817 2.732369 2.790071 1.106253 4.575944 5.643553 4.439813 2.494438 3.758724 3.068289 3.811730 2.585237 3.133376 0.000000 3.518234 4.511339 2.205259 2.774971 2.770628 3.521234 1.104722 3.546246 4.483645 4.062346 3.118585 3.791653 2.554000 4.379015 3.811039 3.838129 1.792131 0.000000 3.048441 4.317568 2.230276 2.852940 3.506454 2.835720 1.104473 4.103011 4.783180 2.925780 3.761515 4.389325 3.799809 3.849046 3.194668 2.644848 1.783426 1.785705 0.000000 3.291461 3.352399 3.036501 2.236260 2.734784 4.201672 4.049968 1.086839 2.253410 4.714215 3.810956 2.545161 2.402370 4.098175 4.935681 4.876209 4.825687 3.824949 4.720528 0.000000 3.214885 2.120452 4.809987 3.335216 5.207724 5.728587 5.635769 2.273896 1.088744 4.505377 6.310898 5.037279 4.994833 5.553430 6.733388 5.948701 6.663080 5.404876 5.823807 2.767083 0.000000 2.071457 2.439943 4.274085 3.416682 5.725291 4.426172 4.433173 4.245803 3.757215 1.099944 6.458220 6.041919 6.056873 4.752384 5.385477 3.741745 5.371949 4.796526 3.728788 5.323366 4.541759 0.000000 2.134230 3.039799 3.541338 3.075495 4.981692 3.115600 4.073073 4.166194 4.097695 1.104990 5.584122 5.156775 5.611924 3.290878 4.060067 2.319795 4.823024 4.781106 3.525232 5.150550 5.030512 1.791818 0.000000 2.129701 3.276093 3.113950 2.902231 4.659055 3.214108 2.930857 4.147057 4.262046 1.101299 5.175924 5.200727 5.085153 3.890762 3.984107 2.481081 3.729993 3.515751 2.079756 5.093484 5.262149 1.795660 1.796989 0.000000 C8H14N2 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 0 124.099 AuxInfo=1/0/N:5,6,7,10,8,9,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,9.2/rA:24NN2CC3CCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s3;s4;s2s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0130204 1.1199242 0.8648005 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= 3916 NPrTT= 19558 LenC2= 3820 LenP2D= 13730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -421.915421050339 -421.965059861003 -0.049638810664 -422.114721805873 -0.149661944870 -422.121567424242 -0.006845618370 -422.151590775070 -0.030023350827 -422.152617426214 -0.001026651144 -422.152782841324 -0.000165415110 -422.152796769685 -0.000013928361 -422.152798513020 -0.000001743335 -422.152798673841 -0.000000160821 -422.152798741628 -0.000000067787 -422.152798843795 -0.000000102167 -422.152798860188 -0.000000016392 -422.152798860655 -0.000000000468 -422.152798860758 -0.000000000102 -422.152798860763 -0.000000000005 -422.152798860766 -0.000000000003 -422.152798861 17 4.199775668487e+02 -2.080524946690e+03 6.882810372882e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35181547. 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= 8256 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= 4.56D-15 1.33D-09 XBig12= 1.46D+02 7.95D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 6.64D+01 2.96D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 1.01D-01 4.14D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 2.97D-05 6.44D-04. 35 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 1.72D-09 3.56D-06. 2 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 1.22D-13 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.12D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.374 -3.571 103.388 0.057 -0.301 70.939 191.560 -3.857 186.973 0.409 0.192 110.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT794.200S 2017-07-21T15:15:25.000+02:00 -14.06186 -14.00434 -9.93332 -9.93276 -9.93222 -9.90504 -9.89054 -9.89015 -9.88764 -9.88611 -0.94454 -0.76506 -0.74821 -0.68866 -0.62870 -0.62316 -0.62027 -0.54061 -0.52212 -0.49010 -0.44158 -0.41751 -0.40024 -0.39687 -0.39309 -0.37476 -0.37057 -0.34809 -0.34722 -0.33716 -0.33536 -0.32363 -0.30265 -0.29651 -0.28880 -0.22322 -0.21056 -0.20144 -0.01619 0.03362 0.06467 0.08044 0.10005 0.10141 0.11123 0.11913 0.12466 0.13507 0.13820 0.15151 0.15398 0.15794 0.16152 0.16681 0.18167 0.18885 0.19766 0.20321 0.20765 0.22742 0.23337 0.25507 0.26363 0.26847 0.27992 0.28818 0.29770 0.31188 0.32249 0.33239 0.34821 0.35029 0.35960 0.38462 0.38766 0.40858 0.41248 0.41696 0.43022 0.43940 0.46061 0.46738 0.49799 0.52138 0.53535 0.55287 0.57766 0.62087 0.62635 0.66133 0.67817 0.70683 0.71592 0.84325 0.87945 0.91905 0.92319 0.94335 0.96243 0.98708 1.03561 1.04869 1.06370 1.07470 1.08396 1.10832 1.11561 1.13873 1.15418 1.17703 1.22149 1.23418 1.24677 1.27343 1.29039 1.37447 1.45542 1.52598 22.39377 22.53670 22.54668 22.59348 22.62939 22.64013 22.68485 22.73126 31.46974 31.52781 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 N N C C C C C C C C H H H H H H H H H H H H H H -0.208366 -0.058309 0.184416 0.434901 -0.713154 -0.715379 -0.694288 -0.440072 -0.357107 -0.631317 0.211636 0.222865 0.218702 0.228063 0.215169 0.225070 0.214667 0.229326 0.204519 0.256599 0.252285 0.263704 0.235597 0.220475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.208366 -0.058309 0.184416 0.434901 -0.059952 -0.047077 -0.045776 -0.183474 -0.104822 0.088459 0.00000 -1.13944143e+00 3.42627008e-01 -1.91855831e-02 1.12374451e+02 -3.57052725e+00 1.03388496e+02 5.73672663e-02 -3.00862275e-01 7.09386953e+01 -11.3212 -0.0008 -0.0007 -0.0005 4.9448 18.6400 69.1008 116.6015 137.8316 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 68.9615 116.5461 137.8279 177.4584 214.0358 225.4333 239.6760 292.1601 298.3288 326.7664 339.9427 368.9586 420.9717 487.3029 570.3748 634.4884 689.6692 702.7743 795.4332 820.6962 862.6727 910.0221 919.2893 929.5628 943.9693 956.7494 1023.5147 1023.7532 1052.1700 1114.0316 1118.3767 1175.8519 1207.7143 1211.7596 1239.4804 1253.4904 1310.5317 1369.6300 1375.2417 1376.9006 1401.5886 1429.5731 1444.8470 1458.4223 1463.7414 1466.1992 1473.2960 1481.1516 1483.9676 1486.4141 1497.5170 1520.0257 2978.4088 2979.6738 2984.7097 2996.2378 3071.5700 3073.2606 3080.3996 3082.1475 3086.6316 3088.4767 3091.7057 3131.3461 3217.4606 3243.9267 2.9202 1.0742 2.7852 1.3306 2.2426 1.6550 1.3921 1.0910 2.5407 2.7321 2.5351 2.4828 3.0133 3.0383 2.9400 5.3225 4.0592 4.8701 1.2515 2.6429 1.3622 5.0347 1.7433 1.7523 1.2002 2.4224 1.3810 1.4086 1.4183 1.8920 1.4979 1.5296 2.9570 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