Gaussian 09 GINC-KIMIK2027 CBGUSER 000179436 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1767999999999 0 1 AuxInfo=1/0/N:8,9,10,14,11,13,12,7,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:28SO1N2N2NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s7;s7;s1s3s7;s1s4s5;s2s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17141.inp" -scrdir="/scratch/" chk=000179436.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179436 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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 R25 R26 R27 R28 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 11 12 13 4 11 12 12 13 24 13 14 25 8 9 10 11 15 16 17 18 19 20 21 22 23 26 27 28 1.7864 1.7984 1.2077 1.3505 1.3187 1.3359 1.3866 1.4517 1.0211 1.4124 1.4829 1.0185 1.5389 1.5368 1.5388 1.5112 1.0992 1.0952 1.0946 1.0959 1.0977 1.0962 1.0956 1.0992 1.0945 1.1088 1.1031 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 11 4 3 12 12 13 13 13 14 8 8 8 9 9 10 7 7 7 15 15 16 7 7 7 18 18 19 7 7 7 21 21 22 1 1 3 1 1 4 2 2 5 6 6 6 26 26 27 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 11 12 13 24 24 14 25 25 9 10 11 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 7 7 4 5 5 5 6 6 26 27 28 27 28 28 87.3683 116.0506 114.1253 121.9366 117.5324 120.0069 116.6717 119.3864 114.3599 109.854 110.4343 108.1528 109.8893 110.5801 107.8953 111.2327 111.8471 111.2993 107.1059 107.3765 107.7503 112.3388 110.5233 112.3239 106.4826 108.4318 106.4003 111.854 111.2725 111.3351 106.9888 107.7325 107.4233 111.2559 121.7191 127.025 111.1886 120.1615 128.6311 122.8285 124.9461 111.9414 110.4643 108.7897 112.7461 107.883 107.5153 109.3235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 12 12 11 11 11 4 4 3 3 13 13 24 24 12 12 24 24 14 14 25 25 13 13 13 25 25 25 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 1 1 1 1 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 12 12 4 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 3 7 4 5 12 1 7 1 5 1 4 1 4 2 6 2 6 2 5 2 5 26 27 28 26 27 28 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 3 1 3 1 3 0.7683 -179.277 -0.218 178.3389 1.041 -1.1832 178.8651 -0.3761 -178.7788 145.4563 -36.2662 -26.2338 152.0437 -26.9369 158.9105 144.5523 -29.6004 12.442 -173.5529 156.7962 -29.1987 -32.1335 -150.3741 88.1831 -178.2565 63.5029 -57.9398 179.2346 59.5154 -61.0716 -59.3979 -179.1171 60.2958 58.4577 -61.2614 178.1515 -58.2963 60.478 179.1387 -179.9899 -61.2156 57.4451 61.0049 179.7793 -61.56 178.884 59.2818 -60.522 -59.7695 -179.3716 60.8246 60.8703 -58.7319 -178.5356 121.5942 -58.4587 1.2704 -178.7825 -118.9357 61.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 5979 LenP2D= 19282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.95D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00079 0.00167 0.00230 0.00265 0.00274 0.00476 0.00751 0.01237 0.01577 0.01967 0.02427 0.03609 0.04332 0.04730 0.05145 0.05325 0.05403 0.05423 0.05485 0.05588 0.05620 0.05661 0.05818 0.07106 0.07441 0.13032 0.14511 0.14543 0.14795 0.15262 0.15456 0.15772 0.15915 0.15928 0.16001 0.16011 0.16106 0.16170 0.16359 0.16582 0.16923 0.17955 0.19711 0.21726 0.22567 0.23319 0.25230 0.25420 0.26154 0.27109 0.28657 0.28900 0.30209 0.31395 0.32830 0.33290 0.33493 0.33617 0.33764 0.33891 0.33942 0.34065 0.34188 0.34223 0.34259 0.34297 0.34740 0.35481 0.36082 0.41734 0.44208 0.44740 0.45963 0.48341 0.52076 0.59945 0.85138 RFO step: Lambda=-1.32279577D-08. 1 2 0.00048394 0.00000020 0.00000022 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A44 A45 A46 A47 A48 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 D56 D57 D58 D59 D60 3.51067 3.49683 2.37101 2.65344 2.50742 2.51425 2.62794 2.71975 1.92982 2.62978 2.77324 1.92894 2.93317 2.94357 2.94366 2.87025 2.08415 2.08430 2.08909 2.08728 2.08874 2.08907 2.08908 2.08690 2.08887 2.08119 2.08845 2.09007 1.47032 2.00970 1.97124 2.15848 2.05430 2.05921 2.11339 2.08284 2.06907 1.91360 1.91260 1.90629 1.91314 1.90948 1.90867 1.93909 1.94007 1.90455 1.87618 1.90154 1.90163 1.93667 1.91039 1.94702 1.89115 1.88990 1.88719 1.94664 1.93589 1.91180 1.88855 1.88780 1.89168 1.97461 2.11465 2.19390 1.99823 2.10504 2.17982 2.15987 2.17790 1.94483 1.87841 1.93962 1.94581 1.90451 1.88961 1.90471 0.02286 -3.11341 -0.00354 -3.13110 0.03473 -0.03743 3.09856 -0.01542 3.11144 2.39609 -0.72993 -0.58176 2.57541 -0.33962 2.83731 2.63781 -0.46845 -0.04634 3.05948 2.89025 -0.28711 -0.12052 -2.20485 1.94922 -3.05869 1.14016 -0.98895 3.13619 1.04766 -1.05003 -1.04648 -3.13502 1.05049 1.04406 -1.04448 3.14102 -1.04430 1.04203 3.12993 3.13870 -1.05815 1.02974 1.04589 3.13222 -1.06307 -3.11888 1.05785 -1.02954 -1.01809 -3.12454 1.07125 1.07523 -1.03122 -3.11862 -3.13916 0.00846 1.04936 -2.08621 -1.04620 2.10142 0.00003 -0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00011 0.00002 0.00010 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00006 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00009 0.00008 -0.00006 0.00000 -0.00006 -0.00013 -0.00083 -0.00075 -0.00093 -0.00086 0.00024 0.00024 0.00034 0.00034 0.00019 0.00019 0.00026 0.00026 0.00008 0.00006 0.00006 0.00001 -0.00001 0.00000 0.00004 0.00006 0.00005 0.00004 0.00005 0.00005 -0.00001 0.00001 0.00000 0.00006 0.00007 0.00004 0.00006 0.00006 0.00003 0.00008 0.00008 0.00006 -0.00020 -0.00021 -0.00020 -0.00019 -0.00020 -0.00019 -0.00017 -0.00018 -0.00017 -0.00001 -0.00007 -0.00004 -0.00011 -0.00003 -0.00009 0.00014 -0.00007 -0.00002 0.00000 -0.00005 0.00004 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00001 0.00003 -0.00005 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00008 0.00000 0.00003 -0.00002 -0.00004 -0.00001 -0.00006 0.00009 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00002 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00006 -0.00003 0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00004 -0.00005 0.00000 0.00003 0.00028 -0.00005 -0.00006 -0.00003 -0.00001 -0.00028 0.00005 0.00007 -0.00008 -0.00010 0.00006 0.00004 -0.00030 -0.00031 -0.00044 -0.00045 -0.00009 -0.00007 -0.00044 -0.00043 -0.00023 -0.00030 -0.00029 0.00013 0.00007 0.00008 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00010 0.00006 0.00004 -0.00002 -0.00005 -0.00004 -0.00001 -0.00004 -0.00003 -0.00008 -0.00011 -0.00010 -0.00002 -0.00001 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00005 0.00106 0.00135 0.00108 0.00136 0.00107 0.00136 0.00011 -0.00008 -0.00004 0.00002 -0.00006 0.00006 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00008 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00011 0.00003 0.00008 0.00003 -0.00007 -0.00001 0.00005 -0.00001 -0.00005 -0.00002 -0.00002 0.00006 -0.00002 0.00003 0.00006 0.00001 -0.00006 -0.00002 0.00004 0.00001 0.00001 -0.00005 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00005 -0.00004 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00006 -0.00008 0.00000 0.00005 0.00025 -0.00002 0.00003 0.00005 -0.00007 -0.00028 -0.00001 -0.00006 -0.00091 -0.00086 -0.00087 -0.00082 -0.00006 -0.00007 -0.00010 -0.00011 0.00011 0.00012 -0.00019 -0.00018 -0.00015 -0.00024 -0.00023 0.00015 0.00006 0.00007 0.00006 0.00005 0.00002 0.00006 0.00004 0.00001 0.00009 0.00007 0.00005 0.00005 0.00002 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00023 -0.00021 -0.00025 -0.00019 -0.00018 -0.00021 -0.00019 -0.00018 -0.00022 0.00105 0.00127 0.00103 0.00126 0.00104 0.00126 3.51078 3.49676 2.37097 2.65346 2.50736 2.51431 2.62795 2.71978 1.92981 2.62980 2.77323 1.92895 2.93320 2.94349 2.94371 2.87023 2.08416 2.08429 2.08909 2.08727 2.08874 2.08906 2.08908 2.08689 2.08885 2.08122 2.08842 2.09008 1.47031 2.00972 1.97122 2.15837 2.05433 2.05929 2.11342 2.08277 2.06906 1.91365 1.91259 1.90623 1.91311 1.90946 1.90873 1.93908 1.94010 1.90461 1.87618 1.90148 1.90160 1.93671 1.91039 1.94703 1.89110 1.88990 1.88717 1.94661 1.93587 1.91177 1.88856 1.88781 1.89173 1.97461 2.11464 2.19392 1.99826 2.10506 2.17977 2.15983 2.17792 1.94484 1.87844 1.93961 1.94580 1.90457 1.88953 1.90471 0.02291 -3.11317 -0.00357 -3.13107 0.03479 -0.03750 3.09828 -0.01543 3.11138 2.39518 -0.73078 -0.58263 2.57459 -0.33967 2.83724 2.63770 -0.46857 -0.04623 3.05960 2.89006 -0.28729 -0.12067 -2.20509 1.94899 -3.05855 1.14022 -0.98888 3.13626 1.04770 -1.05001 -1.04642 -3.13498 1.05050 1.04414 -1.04441 3.14107 -1.04425 1.04205 3.12994 3.13875 -1.05814 1.02974 1.04589 3.13219 -1.06311 -3.11911 1.05764 -1.02980 -1.01828 -3.12471 1.07104 1.07503 -1.03140 -3.11884 -3.13811 0.00973 1.05039 -2.08496 -1.04516 2.10268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.002802 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.430723e-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 R25 R26 R27 R28 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 11 12 13 4 11 12 12 13 24 13 14 25 8 9 10 11 15 16 17 18 19 20 21 22 23 26 27 28 1.8578 1.8504 1.2547 1.4041 1.3269 1.3305 1.3906 1.4392 1.0212 1.3916 1.4675 1.0207 1.5522 1.5577 1.5577 1.5189 1.1029 1.103 1.1055 1.1045 1.1053 1.1055 1.1055 1.1043 1.1054 1.1013 1.1052 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 11 4 3 12 12 13 13 13 14 8 8 8 9 9 10 7 7 7 15 15 16 7 7 7 18 18 19 7 7 7 21 21 22 1 1 3 1 1 4 2 2 5 6 6 6 26 26 27 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 11 12 13 24 24 14 25 25 9 10 11 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 7 7 4 5 5 5 6 6 26 27 28 27 28 28 84.2433 115.1475 112.944 123.6717 117.7027 117.9842 121.0882 119.3381 118.549 109.6413 109.584 109.2221 109.6146 109.4054 109.3587 111.1019 111.158 109.1229 107.4969 108.9502 108.9551 110.9629 109.457 111.5559 108.3552 108.2831 108.1282 111.5344 110.9184 109.538 108.2057 108.1628 108.385 113.1371 121.1608 125.7014 114.4903 120.61 124.8943 123.7515 124.7845 111.4303 107.625 111.1321 111.4865 109.1202 108.2665 109.132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 12 12 11 11 11 4 4 3 3 13 13 24 24 12 12 24 24 14 14 25 25 13 13 13 25 25 25 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 1 1 1 1 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 12 12 4 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 200.1767999999999 AuxInfo=1/0/N:8,9,10,14,11,13,12,7,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:28SO1N2N2NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s7;s7;s1s3s7;s1s4s5;s2s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.439774 0.000000 2.576490 4.330301 0.000000 2.599135 3.127328 1.350495 0.000000 2.768215 2.338189 3.597790 2.453605 0.000000 5.130635 2.325428 5.632862 4.311793 2.373749 0.000000 2.883291 6.437177 2.534289 3.717138 5.302089 7.618546 0.000000 3.919091 7.313484 3.064386 4.288268 6.080613 8.327300 1.538861 0.000000 2.991856 7.150315 3.782062 4.731811 5.736231 8.106493 1.536828 2.517208 0.000000 3.892537 6.736606 3.078355 4.307046 6.092341 8.293583 1.538816 2.527757 2.517715 0.000000 1.786390 4.987630 1.318723 2.264312 3.836927 6.123494 1.511160 2.469961 2.505627 2.465898 0.000000 1.798418 2.889776 2.254581 1.335861 1.386643 3.652145 3.967334 4.753744 4.571572 4.754209 2.475979 0.000000 4.055106 1.207723 4.371126 3.076545 1.451730 1.412393 6.385871 7.179980 6.964589 6.951284 4.890571 2.481936 0.000000 6.474081 2.801044 6.666254 5.325605 3.739280 1.482892 8.820229 9.518611 9.415598 9.354131 7.314598 4.898133 2.464570 0.000000 4.362707 7.126537 2.807113 4.047941 6.138231 8.246247 2.191252 1.099219 3.485284 2.783259 2.714723 4.799841 7.085180 9.328225 0.000000 3.835486 7.405639 3.360582 4.371247 5.895236 8.116727 2.195852 1.095158 2.779321 3.494617 2.744902 4.676838 7.096425 9.373239 1.765172 0.000000 4.828674 8.343874 4.089465 5.352365 7.131157 9.401710 2.188604 1.094611 2.783367 2.789490 3.438656 5.803125 8.241309 10.598196 1.767805 1.768751 0.000000 2.871556 7.262458 4.060083 4.839050 5.551316 7.906040 2.200682 2.776843 1.095866 3.491366 2.794929 4.508187 6.894844 9.288399 3.792792 2.589323 3.132123 0.000000 4.089302 8.198533 4.663749 5.722529 6.832277 9.202671 2.179400 2.767687 1.097739 2.774372 3.461764 5.650434 8.050274 10.504886 3.783436 3.127791 2.583028 1.757436 0.000000 2.859030 6.869903 4.073531 4.859443 5.572829 7.893555 2.200735 3.491129 1.096176 2.770755 2.799202 4.519907 6.740030 9.182221 4.355227 3.800892 3.794170 1.778242 1.756741 0.000000 3.787454 6.389780 3.379742 4.399890 5.913563 8.054091 2.196267 3.495095 2.782297 1.095644 2.737030 4.675145 6.689403 9.080107 3.792263 4.357270 3.806026 3.799652 3.141149 2.585243 0.000000 4.340003 6.520901 2.824468 4.070221 6.152157 8.213511 2.191734 2.782938 3.485997 1.099247 2.712489 4.802297 6.849971 9.158513 2.586216 3.792732 3.139277 4.355706 3.788164 3.789099 1.764253 0.000000 4.805613 7.827111 4.101249 5.368477 7.141064 9.370639 2.188927 2.791775 2.782494 1.094498 3.435856 5.803349 8.036419 10.446006 3.143372 3.806481 2.606890 3.797118 2.588984 3.119705 1.768853 1.768268 0.000000 2.888235 3.181731 4.292253 3.290681 1.021137 2.585457 5.651118 6.421926 5.839350 6.587131 4.283412 2.067498 2.152433 4.058410 6.618323 6.108703 7.439462 5.496266 6.929354 5.645281 6.402723 6.784389 7.586189 0.000000 5.230524 3.187954 5.843877 4.552034 2.557267 1.018484 7.751584 8.330077 8.183727 8.588480 6.278490 3.840552 2.108056 2.117115 8.279579 7.989118 9.407011 7.853853 9.275195 8.059709 8.444886 8.547486 9.643307 2.503314 0.000000 6.592935 2.445464 6.667132 5.376606 4.014870 2.139642 8.823105 9.629795 9.459222 9.181250 7.343914 5.037107 2.593120 1.108781 9.415665 9.608225 10.687112 9.455321 10.531305 9.147907 8.815592 8.947599 10.271965 4.478353 3.018893 0.000000 7.195630 3.762304 7.636897 6.299936 4.467986 2.114101 9.691003 10.416347 10.175522 10.275033 8.194030 5.736502 3.329630 1.103060 10.285539 10.217557 11.493261 9.987561 11.271355 9.896646 9.964802 10.141192 11.361050 4.575208 2.487287 1.788092 0.000000 6.939808 3.267799 6.790578 5.451818 4.224693 2.162998 9.092853 9.642213 9.818930 9.633712 7.584928 5.247433 3.002136 1.102450 9.343136 9.479265 10.731381 9.686460 10.896127 9.691976 9.460959 9.336210 10.723702 4.638088 2.513656 1.783413 1.799149 0.000000 1.9331512 0.2503538 0.2395634 -14.02444 -10.04122 -10.00103 -9.96176 -9.93508 -9.93256 -9.88994 -9.88248 -9.88180 -7.72745 -5.74819 -5.74464 -5.73943 -0.99878 -0.97004 -0.88122 -0.84890 -0.78247 -0.74029 -0.72404 -0.65257 -0.62815 -0.62251 -0.58364 -0.57588 -0.53699 -0.52902 -0.50066 -0.46140 -0.43005 -0.42189 -0.41025 -0.40315 -0.39355 -0.38638 -0.37474 -0.36890 -0.36346 -0.35010 -0.34498 -0.34464 -0.32108 -0.31708 -0.30462 -0.29629 -0.28639 -0.26265 -0.25320 -0.23993 -0.22504 -0.20917 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12378 -18.74852 -14.05339 -14.03587 -14.02641 -14.02444 -10.04122 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0.58697 0.01295 -1.61598 0.07217 -0.01677 0.05021 0.04052 0.37130 0.13036 -0.64128 -0.33575 1.12868 -0.79602 1.41351 -0.10426 0.17508 -0.07494 -0.23490 -0.11776 -0.15025 0.01161 0.12191 -0.16748 0.38273 -0.04126 0.08371 -0.02478 -0.00242 -0.00158 -0.00405 -0.00269 -0.01209 -0.03730 0.00389 -0.18172 -0.00026 0.00052 -0.00079 -0.00004 0.00869 0.02408 -0.01214 0.00197 0.00015 -0.00070 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22731 0.97826 1.00657 1.08539 0.87037 1.79249 1.80033 1.80366 0.21093 0.20983 0.20964 0.63300 0.73224 0.77042 0.31934 0.62923 0.76843 1.13245 0.85922 0.97595 0.82796 1.29592 1.05283 1.06426 0.41531 0.36621 0.19189 1.15984 0.83014 0.89739 0.76056 0.87564 1.05711 0.96366 0.00616 0.24350 0.25811 1.15988 0.83018 0.90177 0.74238 0.93631 0.99766 0.95077 0.06229 0.20959 0.22898 1.15908 0.83123 0.81729 0.72284 0.94557 1.15744 1.03002 0.12827 0.41341 0.23778 1.15922 0.83117 0.82807 0.71703 0.93606 1.18757 0.96448 0.12017 0.49364 0.15815 1.17434 0.81397 0.73050 0.47913 0.82706 0.88207 0.88187 0.01756 -0.05308 -0.03642 1.17424 0.81426 0.72689 0.69654 0.91751 0.88092 0.91990 0.20672 0.15622 0.22098 1.17423 0.81425 0.72422 0.71275 0.92421 0.88756 0.91150 0.23439 0.16130 0.19780 1.17424 0.81426 0.72688 0.69673 0.92107 0.93794 0.85936 0.20830 0.24895 0.12349 1.17457 0.81373 0.77900 0.53824 0.93952 0.80225 0.80135 -0.11947 0.18568 0.26112 1.17445 0.81415 0.78055 0.39451 0.85763 0.84325 0.85768 0.01934 0.15389 0.23148 1.17447 0.81436 0.79190 0.14832 0.84538 0.78771 0.86610 0.10012 0.14556 0.06054 1.17425 0.81445 0.73226 0.69707 0.81490 0.94608 0.92275 0.11235 0.20425 0.19310 0.51056 0.23978 0.51456 0.26713 0.51477 0.26758 0.51377 0.26096 0.51304 0.26003 0.51355 0.25876 0.51402 0.26358 0.51053 0.23999 0.51476 0.26792 0.48948 0.18590 0.49863 0.20385 0.50224 0.22281 0.51255 0.25906 0.51235 0.25341 0.9625 -2.1234 4.8862 5.4139 -62.7393 -95.1728 -92.2761 1.4086 10.7356 -0.0173 20.6568 -11.7768 -8.8800 1.4086 10.7356 -0.0173 119.8533 76.6814 10.9753 13.2329 28.8695 26.7737 17.1816 22.9560 1.8376 -6.0503 -4434.8976 -506.1732 -450.6280 104.4977 133.2700 80.9548 57.1706 98.4841 47.9022 -977.8967 -936.7509 -157.5459 12.6926 24.2332 17.8439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1767999999999 AuxInfo=1/0/N:8,9,10,14,11,13,12,7,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:28SO1N2N2NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s7;s7;s1s3s7;s1s4s5;s2s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.474826 0.000000 2.673771 4.330925 0.000000 2.689891 3.126435 1.404138 0.000000 2.824651 2.377431 3.615033 2.412670 0.000000 5.129906 2.345857 5.643295 4.275443 2.339137 0.000000 2.945912 6.417466 2.533711 3.763655 5.340752 7.622380 0.000000 4.275785 7.011190 2.830952 4.233522 6.265281 8.423846 1.552167 0.000000 3.368236 7.400234 3.574941 4.630564 5.894067 8.222827 1.557669 2.541835 0.000000 3.365378 6.780342 3.580102 4.663064 5.919263 8.145350 1.557716 2.540976 2.545949 0.000000 1.857767 4.972760 1.326870 2.305568 3.860146 6.118630 1.518869 2.503704 2.511062 2.510376 0.000000 1.850445 2.933189 2.279987 1.330484 1.390644 3.642740 3.988125 4.874822 4.647212 4.674123 2.487129 0.000000 4.071395 1.254685 4.390156 3.062392 1.439232 1.391620 6.390842 7.150903 7.137715 6.875168 4.890325 2.494921 0.000000 6.474018 2.874583 6.795830 5.423834 3.726568 1.467534 8.879615 9.592888 9.587388 9.331316 7.375437 4.952650 2.489844 0.000000 4.547932 6.621401 2.768399 4.118158 6.257777 8.281040 2.204134 1.102883 3.513488 2.794325 2.762415 4.898256 6.949755 9.334951 0.000000 4.550562 7.070183 2.763541 4.092468 6.241786 8.334838 2.204905 1.102965 2.796851 3.513373 2.763496 4.880921 7.132706 9.514867 1.778859 0.000000 5.109428 8.072066 3.928744 5.328456 7.293202 9.488008 2.180736 1.105501 2.767986 2.767122 3.460223 5.904385 8.214550 10.669662 1.797323 1.797445 0.000000 3.691547 7.464722 3.535843 4.510225 5.861394 8.127775 2.208486 2.794453 1.104539 3.517539 2.770267 4.648998 7.119748 9.509787 3.811159 2.595528 3.130563 0.000000 4.384240 8.414352 4.494534 5.649383 6.979698 9.312161 2.189761 2.770684 1.105314 2.781278 3.468671 5.720471 8.205395 10.666698 3.788488 3.131777 2.536494 1.791826 0.000000 2.969233 7.329492 3.999021 4.814761 5.618519 7.941652 2.216703 3.518244 1.105486 2.800007 2.787572 4.517607 6.942337 9.341255 4.383522 3.821326 3.784039 1.791152 1.790028 0.000000 2.972137 6.699889 4.010001 4.854383 5.653777 7.868796 2.216480 3.517375 2.794326 1.105495 2.792028 4.553787 6.675894 9.082442 3.821462 4.383669 3.780334 3.816065 3.130728 2.593175 0.000000 3.674924 6.359955 3.538872 4.558704 5.892392 7.979717 2.207813 2.798963 3.516942 1.104342 2.761894 4.683692 6.647979 9.048382 2.598739 3.814187 3.138782 4.380000 3.800214 3.816561 1.790124 0.000000 4.386487 7.869984 4.496506 5.675015 7.002988 9.244511 2.190902 2.764968 2.788841 1.105384 3.468807 5.743774 7.977035 10.435993 3.120887 3.785101 2.530235 3.803260 2.566758 3.149662 1.790482 1.792060 0.000000 2.971606 3.223389 4.326468 3.251517 1.021214 2.509247 5.736610 6.811580 6.061935 6.283015 4.342384 2.072963 2.119805 3.951220 6.929895 6.791797 7.787453 6.023243 7.144540 5.619344 5.869254 6.388214 7.337649 0.000000 5.192347 3.229428 5.886740 4.540800 2.478869 1.020749 7.766422 8.627107 8.180276 8.391070 6.283094 3.813329 2.090578 2.151137 8.608436 8.466056 9.675561 8.000709 9.281317 7.837694 8.070049 8.355225 9.470826 2.310309 0.000000 6.517972 2.394986 6.633823 5.323745 3.935588 2.084539 8.746266 9.377111 9.613753 9.098114 7.270868 4.988752 2.527169 1.101320 9.000949 9.368183 10.447641 9.610661 10.662632 9.436624 8.909908 8.692059 10.196522 4.368356 3.003360 0.000000 7.007582 3.708290 7.646406 6.297300 4.354223 2.131774 9.582425 10.405141 10.233845 9.936330 8.099962 5.661985 3.258573 1.105159 10.176441 10.380908 11.461439 10.206241 11.308939 9.888000 9.582894 9.674001 11.039822 4.371409 2.575898 1.797673 0.000000 7.165184 3.539528 7.221012 5.825505 4.354636 2.136812 9.444069 10.049023 10.120342 10.029299 7.926566 5.522335 3.178065 1.106015 9.795425 9.860812 11.144246 9.935434 11.209526 9.937985 9.852807 9.763409 11.126735 4.601973 2.533911 1.788787 1.801629 0.000000 1.8599750 0.2477664 0.2369272 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= 169 169 169 169 169 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 5956 LenP2D= 19198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.76D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1004.25390844737 -1003.89512101935 0.358787428026 -1004.43048367209 -0.535362652747 -1004.57187844923 -0.141394777135 -1004.63542630113 -0.063547851904 -1004.64427200524 -0.008845704109 -1004.64616791985 -0.001895914602 -1004.64630929839 -0.000141378548 -1004.64633041069 -0.000021112299 -1004.64633378681 -0.000003376114 -1004.64640943377 -0.000075646962 -1004.64640872884 0.000000704931 -1004.64640963091 -0.000000902073 -1004.64640967332 -0.000000042406 -1004.64640972383 -0.000000050515 -1004.64640972538 -0.000000001547 -1004.64640972561 -0.000000000232 -1004.64640972561 -0.000000000002 -1004.64640972560 0.000000000016 -1004.64640973 19 1.001311498206e+03 -4.367091340346e+03 1.357780167930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78662824e-01 -8.35415295e-01 1.92237136e+00 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 16 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000025597 -0.033497073 0.019950162 -0.004254761 0.007329267 -0.065435075 -0.025395754 0.016510406 -0.014312660 0.039835990 0.006089792 0.000067343 0.005604391 0.007244516 -0.003142959 -0.001126175 0.010207345 -0.015011758 0.001686467 0.000911778 0.000539135 -0.000837433 0.009219586 -0.000855692 -0.005750374 -0.003002200 0.001517187 -0.000055341 0.003821636 -0.008663385 -0.004240419 -0.001281510 0.000898956 -0.006000997 0.003130598 -0.000204226 0.005752822 -0.013514407 0.068844756 0.003496344 -0.010303618 -0.001003954 0.002327083 0.001379420 -0.002600710 0.002418485 -0.000878023 0.006474484 -0.007435005 -0.002505746 -0.000584634 0.003137328 0.001009879 0.005710664 -0.005351705 0.002010593 -0.001511000 0.003513587 -0.004648594 -0.002807138 0.002686561 -0.005929732 -0.001219222 0.002120253 0.003080276 -0.000106807 -0.007655770 -0.000713320 0.002117363 0.002830477 0.000941391 -0.000372744 -0.004609709 -0.001265594 0.004598567 -0.003419349 0.000707859 0.006059037 0.001440288 0.000821878 0.000160440 -0.000691686 0.003123595 0.000893869 0.068844756 0.013314901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.66004481067 -1004.66006069471 -0.000015884043 -1004.66006065911 0.000000035603 -1004.66006072268 -0.000000063572 -1004.66006074087 -0.000000018190 -1004.66006074537 -0.000000004498 -1004.66006074552 -0.000000000155 -1004.66006074555 -0.000000000025 -1004.66006074554 0.000000000008 -1004.66006075 9 1.000730640517e+03 -4.346427650265e+03 1.347862501586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.50943 0.26063 0.51056 0.29006 0.50995 0.26067 0.51020 0.27122 0.51058 0.27517 0.51068 0.27557 0.50965 0.25666 0.51027 0.27286 0.49208 0.19172 0.49662 0.20182 0.50333 0.21680 0.51168 0.26205 0.51104 0.25793 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 25 26 27 28 S O N N N N C C C C C C C C H H H H H H H H H H H H H H 0.185181 -0.229976 -0.047535 -0.018947 -0.434511 -0.400393 0.213805 -0.682029 -0.681718 -0.678219 -0.147309 -0.109277 0.284660 -0.597542 0.233048 0.229940 0.199381 0.229380 0.218574 0.214245 0.213750 0.233690 0.216867 0.316203 0.301561 0.279871 0.226264 0.231036 0.00000 4.87078610e-01 -1.98128119e+00 1.05401308e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2380 -5.0359 2.6790 5.8370 -60.5410 -94.8606 -92.7515 -7.3518 9.6193 -2.0622 22.1767 -12.1429 -10.0338 -7.3518 9.6193 -2.0622 130.6659 55.9237 4.6594 22.1599 -4.6223 24.6128 13.1423 19.4283 3.4649 -4.3104 -4430.8981 -603.2790 -364.2352 -86.6111 155.4576 -48.6414 14.5607 95.9668 21.3561 -981.6365 -938.3015 -159.6094 -5.8073 44.3442 -34.1832 0 -1004.6600607 5.527E-9 1.396E-5 16.4878586,-9.0279378,-7.4599208,-5.4659039,7.1517023,-1.5332022 C01 [X(C8H14N4O1S1)] 0.4870786 -1.9812812 1.0540131 @ 0.000037333 -0.000015405 -0.000003146 0.000002100 -0.000018376 0.000019793 -0.000016221 -0.000035304 -0.000009393 -0.000000664 0.000035896 0.000009577 -0.000000615 -0.000003393 0.000002257 0.000022461 0.000000080 -0.000004329 0.000001510 -0.000022531 0.000029480 0.000003029 0.000013735 0.000002433 0.000019715 0.000012429 -0.000024812 -0.000015548 -0.000006186 -0.000024734 -0.000007001 0.000049832 0.000006609 -0.000015320 -0.000032003 -0.000006348 -0.000019595 0.000018353 -0.000027325 0.000000567 -0.000024543 0.000004661 -0.000004282 -0.000001923 -0.000004620 -0.000004536 -0.000001587 -0.000005463 0.000001507 0.000006129 -0.000003605 -0.000008034 -0.000000334 0.000002092 0.000001046 0.000000578 0.000005551 -0.000003358 0.000002018 0.000000748 0.000002483 0.000000925 0.000003803 0.000002748 -0.000002936 0.000008122 0.000008528 -0.000002903 0.000007317 -0.000003317 0.000001510 0.000003385 -0.000002004 0.000002690 0.000005575 -0.000001247 0.000013010 -0.000003076 -0.000003194 0.000004183 0.000007850 0.000001910 0.000006056 -0.000002404 200.1767999999999 AuxInfo=1/0/N:8,9,10,14,11,13,12,7,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:28SO1N2N2NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s7;s7;s1s3s7;s1s4s5;s2s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000179436 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1767999999999 0 1 AuxInfo=1/0/N:8,9,10,14,11,13,12,7,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:28SO1N2N2NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s7;s7;s1s3s7;s1s4s5;s2s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19436.inp" -scrdir="/scratch/" chk=000179436-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 000179436 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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| 0.000113 0.000034 0.125387 0.031202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.429182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.1744152053 176 404 176 57 57 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 28 28 28 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 0 0 0 0 200.1767999999999 AuxInfo=1/0/N:8,9,10,14,11,13,12,7,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:28SO1N2N2NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s7;s7;s1s3s7;s1s4s5;s2s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.474826 0.000000 2.673771 4.330925 0.000000 2.689891 3.126435 1.404138 0.000000 2.824651 2.377431 3.615033 2.412670 0.000000 5.129906 2.345857 5.643295 4.275443 2.339137 0.000000 2.945913 6.417467 2.533712 3.763655 5.340752 7.622380 0.000000 4.275786 7.011190 2.830952 4.233523 6.265281 8.423847 1.552166 0.000000 3.368236 7.400234 3.574940 4.630564 5.894067 8.222827 1.557669 2.541834 0.000000 3.365378 6.780342 3.580102 4.663064 5.919263 8.145350 1.557716 2.540976 2.545949 0.000000 1.857768 4.972760 1.326870 2.305568 3.860147 6.118630 1.518869 2.503704 2.511062 2.510375 0.000000 1.850445 2.933188 2.279987 1.330483 1.390644 3.642740 3.988125 4.874822 4.647213 4.674123 2.487130 0.000000 4.071395 1.254684 4.390156 3.062393 1.439232 1.391620 6.390843 7.150903 7.137715 6.875168 4.890326 2.494921 0.000000 6.474018 2.874584 6.795830 5.423835 3.726568 1.467534 8.879615 9.592889 9.587388 9.331316 7.375438 4.952650 2.489844 0.000000 4.547932 6.621401 2.768399 4.118158 6.257777 8.281039 2.204133 1.102884 3.513488 2.794324 2.762415 4.898256 6.949755 9.334951 0.000000 4.550563 7.070183 2.763541 4.092468 6.241787 8.334838 2.204905 1.102965 2.796851 3.513373 2.763496 4.880922 7.132707 9.514867 1.778860 0.000000 5.109428 8.072066 3.928744 5.328456 7.293202 9.488008 2.180736 1.105501 2.767987 2.767122 3.460223 5.904385 8.214550 10.669663 1.797323 1.797445 0.000000 3.691548 7.464722 3.535842 4.510225 5.861394 8.127774 2.208485 2.794452 1.104539 3.517539 2.770266 4.648999 7.119748 9.509787 3.811159 2.595528 3.130564 0.000000 4.384240 8.414352 4.494534 5.649383 6.979698 9.312161 2.189761 2.770684 1.105314 2.781278 3.468670 5.720471 8.205395 10.666698 3.788488 3.131777 2.536494 1.791826 0.000000 2.969233 7.329492 3.999021 4.814760 5.618519 7.941651 2.216703 3.518243 1.105486 2.800007 2.787571 4.517607 6.942337 9.341255 4.383522 3.821326 3.784039 1.791152 1.790028 0.000000 2.972136 6.699889 4.010000 4.854382 5.653776 7.868796 2.216480 3.517374 2.794325 1.105495 2.792026 4.553787 6.675894 9.082442 3.821461 4.383669 3.780333 3.816064 3.130728 2.593174 0.000000 3.674924 6.359954 3.538873 4.558704 5.892392 7.979716 2.207813 2.798963 3.516943 1.104342 2.761893 4.683692 6.647978 9.048382 2.598738 3.814187 3.138782 4.380000 3.800214 3.816560 1.790124 0.000000 4.386488 7.869985 4.496507 5.675015 7.002989 9.244511 2.190902 2.764967 2.788842 1.105384 3.468807 5.743774 7.977036 10.435993 3.120887 3.785101 2.530235 3.803260 2.566758 3.149662 1.790483 1.792060 0.000000 2.971605 3.223389 4.326468 3.251517 1.021214 2.509247 5.736610 6.811580 6.061935 6.283015 4.342384 2.072962 2.119806 3.951220 6.929895 6.791797 7.787453 6.023242 7.144539 5.619343 5.869253 6.388213 7.337650 0.000000 5.192347 3.229429 5.886740 4.540801 2.478869 1.020750 7.766422 8.627108 8.180276 8.391070 6.283095 3.813329 2.090578 2.151137 8.608437 8.466057 9.675561 8.000709 9.281317 7.837694 8.070049 8.355225 9.470827 2.310309 0.000000 6.517971 2.394986 6.633823 5.323745 3.935588 2.084538 8.746266 9.377111 9.613753 9.098113 7.270869 4.988752 2.527169 1.101320 9.000949 9.368183 10.447641 9.610661 10.662632 9.436623 8.909908 8.692058 10.196523 4.368356 3.003361 0.000000 7.007581 3.708290 7.646407 6.297300 4.354222 2.131774 9.582425 10.405142 10.233845 9.936330 8.099962 5.661985 3.258573 1.105159 10.176440 10.380909 11.461439 10.206240 11.308938 9.887999 9.582894 9.674001 11.039823 4.371409 2.575898 1.797673 0.000000 7.165183 3.539528 7.221012 5.825505 4.354636 2.136811 9.444069 10.049023 10.120341 10.029299 7.926566 5.522335 3.178065 1.106015 9.795425 9.860812 11.144246 9.935434 11.209525 9.937984 9.852806 9.763408 11.126735 4.601972 2.533911 1.788786 1.801629 0.000000 C8H14N4OS 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 0 0 0 0 200.1767999999999 AuxInfo=1/0/N:8,9,10,14,11,13,12,7,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:28SO1N2N2NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s7;s7;s1s3s7;s1s4s5;s2s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8599748 0.2477664 0.2369271 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= 6786 NPrTT= 33746 LenC2= 5956 LenP2D= 19198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.76D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1004.27100451420 -1003.70587166715 0.565132847056 -1004.34536033898 -0.639488671832 -1004.64048682907 -0.295126490087 -1004.64421214488 -0.003725315811 -1004.65869735636 -0.014485211477 -1004.65959539590 -0.000898039547 -1004.65992657047 -0.000331174568 -1004.66003348253 -0.000106912058 -1004.66004817468 -0.000014692149 -1004.66005059626 -0.000002421586 -1004.66004834976 0.000002246500 -1004.66004848270 -0.000000132934 -1004.66004835832 0.000000124380 -1004.66004854790 -0.000000189587 -1004.66004856679 -0.000000018889 -1004.66004856723 -0.000000000440 -1004.66004856733 -0.000000000092 -1004.66004856733 -0.000000000002 -1004.66004856734 -0.000000000009 -1004.66004857 20 1.000730685944e+03 -4.346427725200e+03 1.347862575483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094580. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.80D-15 1.15D-09 XBig12= 3.05D+02 8.46D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.80D-15 1.15D-09 XBig12= 2.36D+02 2.43D+00. 84 vectors produced by pass 2 Test12= 7.80D-15 1.15D-09 XBig12= 8.18D-01 1.10D-01. 84 vectors produced by pass 3 Test12= 7.80D-15 1.15D-09 XBig12= 4.00D-04 1.87D-03. 54 vectors produced by pass 4 Test12= 7.80D-15 1.15D-09 XBig12= 5.58D-08 2.33D-05. 7 vectors produced by pass 5 Test12= 7.80D-15 1.15D-09 XBig12= 4.50D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 1.15D-09 XBig12= 7.71D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 400 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.931 3.532 120.912 5.405 -1.077 93.275 313.137 6.226 290.062 18.112 -14.184 162.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.800S Sat Oct 7 20:15:25 2017 -88.12468 -18.74022 -14.05587 -14.03874 -14.03339 -14.03053 -10.04036 -10.00659 -9.97075 -9.93917 -9.93424 -9.89356 -9.89216 -9.88230 -7.72591 -5.74696 -5.74401 -5.73760 -0.97344 -0.94971 -0.87842 -0.85048 -0.77750 -0.73349 -0.71757 -0.65915 -0.62470 -0.61893 -0.58267 -0.57435 -0.53773 -0.52907 -0.49434 -0.45318 -0.43184 -0.41821 -0.40573 -0.40320 -0.39093 -0.38221 -0.37862 -0.36791 -0.35793 -0.34916 -0.34642 -0.33811 -0.32222 -0.31643 -0.30100 -0.29532 -0.28219 -0.25451 -0.25306 -0.22971 -0.22161 -0.21678 -0.21031 -0.07172 -0.03683 -0.02005 0.00100 0.02236 0.03883 0.07713 0.08627 0.09814 0.10947 0.11670 0.11778 0.12127 0.13117 0.14026 0.15835 0.15958 0.16314 0.17011 0.17157 0.17409 0.18173 0.18875 0.20214 0.20499 0.22186 0.22827 0.23640 0.24046 0.25153 0.26958 0.27485 0.28293 0.28529 0.29131 0.30683 0.30942 0.32092 0.33150 0.33582 0.35681 0.36113 0.36657 0.37761 0.38347 0.39819 0.41460 0.42252 0.42818 0.45113 0.46806 0.47904 0.49591 0.50462 0.51823 0.52125 0.55029 0.55264 0.56239 0.57248 0.58893 0.60504 0.61525 0.63544 0.64391 0.65384 0.67637 0.70518 0.76358 0.78227 0.79786 0.81460 0.82677 0.85065 0.87756 0.88617 0.89715 0.90582 0.92001 0.94436 0.96921 1.00987 1.04245 1.05829 1.07174 1.08447 1.09240 1.09445 1.12755 1.13419 1.14406 1.14734 1.16790 1.25519 1.25947 1.31413 1.32850 1.39013 1.41384 1.50509 1.66948 5.10122 5.10458 5.20921 7.44404 22.37353 22.41503 22.44688 22.53774 22.59182 22.62124 22.64161 22.69642 31.43680 31.45187 31.47103 31.54041 41.54062 191.70483 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 25 26 27 28 S O N N N N C C C C C C C C H H H H H H H H H H H H H H 0.185124 -0.229976 -0.047600 -0.018985 -0.434507 -0.400432 0.213670 -0.682025 -0.681535 -0.678161 -0.147090 -0.109313 0.284683 -0.597518 0.233057 0.229945 0.199363 0.229356 0.218543 0.214215 0.213741 0.233676 0.216842 0.316206 0.301565 0.279861 0.226260 0.231035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N N N N C C C C C C C C 0.185124 -0.229976 -0.047600 -0.018985 -0.118301 -0.098867 0.213670 -0.019661 -0.019421 -0.013901 -0.147090 -0.109313 0.284683 0.139638 0.00000 -4.30727805e-01 -2.18188067e+00 -5.72248573e-01 2.10930618e+02 3.53214497e+00 1.20911581e+02 5.40536598e+00 -1.07673986e+00 9.32747467e+01 -6.8452 -3.9815 -0.0007 0.0010 0.0013 3.2676 21.5427 29.7954 42.3032 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 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|A|A|A|A|A|A|A|A|A|A|A|A 21.3589 29.7338 42.2978 67.3017 91.6842 113.0162 148.0638 181.2114 189.9710 217.4274 236.3895 252.0864 266.1037 294.7876 309.8169 319.7929 347.1039 386.9320 418.7101 426.2787 461.3703 515.8694 527.9268 568.3497 596.4441 617.5895 621.7058 680.4780 727.2859 791.2870 813.4434 904.5214 924.8539 931.9377 953.4104 972.9494 1003.6582 1021.6860 1035.3111 1073.3245 1125.7526 1138.1394 1150.1024 1204.6943 1207.8032 1218.4979 1252.4989 1374.6533 1378.1116 1399.2379 1425.9944 1438.6099 1450.1422 1451.2422 1454.5807 1462.6892 1462.9215 1472.0490 1477.8158 1485.5161 1497.2592 1502.3265 1514.8060 1683.4872 2977.5068 2980.0910 2981.1648 2991.9021 3060.8175 3074.5631 3079.7157 3084.3994 3087.9475 3093.1512 3105.4142 3114.7241 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