Gaussian 09 GINC-KIMIK2025 CBGUSER 000028878 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:14,15,11,9,10,8,12,6,7,13,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s6;s7;s9s10;s1s3;s2s4s5;s5;s3;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16720.inp" -scrdir="/scratch/" chk=000028878.chk nprocshared=4 mem=7GB #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 000028878 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 14 14 14 15 15 15 6 12 7 13 12 15 13 13 14 22 8 9 8 10 16 11 17 11 18 19 20 21 23 24 25 26 27 28 1.3609 1.4317 1.3609 1.4084 1.4318 1.4216 1.2275 1.3798 1.4444 1.0153 1.3948 1.3948 1.395 1.395 1.0849 1.3949 1.0866 1.3948 1.0866 1.0861 1.0971 1.0957 1.0925 1.0927 1.0927 1.0944 1.094 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 12 13 13 14 1 1 8 2 2 8 6 6 7 6 6 11 7 7 11 9 9 10 1 1 1 3 3 20 2 2 4 5 5 5 23 23 24 3 3 3 26 26 27 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 15 14 22 22 8 9 9 8 10 10 7 16 16 11 17 17 11 18 18 10 19 19 3 20 21 20 21 21 4 5 5 23 24 25 24 25 25 26 27 28 27 28 28 117.3526 114.9408 112.201 123.5618 118.2196 118.2185 120.0134 119.9848 120.0018 120.0261 119.9828 119.991 120.0024 123.5332 116.4644 120.0039 120.3266 119.6695 120.0039 120.3718 119.6242 119.997 120.0011 120.0019 111.8847 111.1542 109.9648 107.9658 105.3546 110.3496 123.6508 110.7472 125.6018 111.416 108.1811 108.1734 109.8597 109.853 109.3062 110.6322 110.7881 108.2364 110.2131 108.5327 108.3576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 13 13 7 7 15 15 15 12 12 12 14 14 22 22 13 13 13 22 22 22 1 1 9 9 1 1 8 8 2 2 10 10 2 2 8 8 6 6 17 17 7 7 18 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 12 12 12 7 7 13 13 12 12 12 15 15 15 13 13 13 13 14 14 14 14 14 14 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 8 9 3 20 21 8 10 4 5 1 20 21 26 27 28 2 4 2 4 23 24 25 23 24 25 7 16 7 16 11 17 11 17 6 16 6 16 11 18 11 18 10 19 10 19 9 19 9 19 -0.0066 179.9966 177.927 -61.2854 61.2138 90.1082 -89.9991 -0.1365 179.9966 63.224 -59.3978 -177.3117 58.1967 -64.3397 176.9897 179.9915 0.1279 -0.0919 -179.9555 -0.5251 -121.3823 120.3189 179.5583 58.701 -59.5977 -179.9881 -0.0373 0.0087 179.9595 179.9947 -0.0024 -0.0021 -179.9992 179.8833 -0.0709 -0.0094 -179.9635 -179.8893 0.0514 0.0034 179.9441 -0.0038 -179.996 179.9933 0.0011 0.0031 179.9954 -179.938 0.0543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 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= 34807 LenC2= 6018 LenP2D= 19858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.66D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00363 0.00725 0.01106 0.01255 0.01417 0.01508 0.01881 0.01997 0.02146 0.02157 0.02160 0.02164 0.02169 0.02197 0.02275 0.02321 0.02509 0.07365 0.07519 0.07999 0.08474 0.08884 0.10203 0.10379 0.10716 0.14424 0.15345 0.15862 0.15934 0.15996 0.16002 0.16026 0.16046 0.16121 0.16279 0.16388 0.16490 0.20216 0.21921 0.22086 0.22469 0.23481 0.23844 0.24021 0.25677 0.25974 0.27001 0.27895 0.30588 0.34113 0.34210 0.34350 0.34404 0.34464 0.34510 0.34556 0.34912 0.35210 0.35255 0.35331 0.36766 0.38752 0.39456 0.41923 0.43009 0.43206 0.44258 0.45144 0.45871 0.46404 0.47395 0.48331 0.49507 0.49833 0.58253 0.91137 1.19949 RFO step: Lambda=-3.30203021D-08. 1 2 0.00042196 0.00000015 0.00000014 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 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 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 2.64995 2.80942 2.69324 2.68866 2.67841 2.78389 2.37368 2.59673 2.76801 1.92788 2.68103 2.67711 2.67305 2.66569 2.05947 2.66154 2.06648 2.66968 2.06561 2.06950 2.10538 2.08632 2.08116 2.08911 2.08906 2.09737 2.08622 2.07871 2.06089 2.17393 1.98536 2.13097 2.04628 2.10593 2.15038 2.01731 2.11546 2.17179 1.98088 2.13047 2.05762 2.14303 2.08251 2.08001 2.07714 2.12603 2.07014 2.08579 2.12725 2.11266 2.08620 2.08432 1.88783 1.88728 1.91985 1.96219 1.85834 1.94756 2.20901 1.86784 2.20634 1.88514 1.94125 1.94099 1.89672 1.89693 1.90177 1.93365 1.93180 1.84315 1.91381 1.91629 1.92421 -0.08963 3.06098 -3.03666 -0.90736 1.22342 0.06103 -3.09089 0.00415 -3.13817 1.17570 -0.90691 -3.04469 0.96233 -1.16457 3.03623 3.14010 -0.00223 0.00004 3.14090 0.00356 -2.07642 2.08363 -3.13963 1.06358 -1.05955 -3.13661 -0.00081 -0.00452 3.13128 3.13493 -0.00338 0.00216 -3.13615 3.13304 -0.00296 0.00262 -3.13339 -3.12993 0.00798 0.00162 3.13953 0.00227 -3.14041 3.14049 -0.00219 -0.00411 3.13856 3.14126 0.00075 -0.00003 -0.00001 0.00003 0.00002 -0.00008 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 0.00001 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 -0.00002 0.00016 -0.00001 -0.00001 -0.00013 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00005 -0.00003 -0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00006 -0.00004 0.00007 0.00005 0.00005 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00028 0.00020 -0.00001 -0.00001 -0.00001 0.00040 0.00047 0.00028 0.00013 0.00003 0.00012 -0.00003 -0.00071 -0.00068 -0.00071 0.00013 -0.00002 0.00009 -0.00006 -0.00005 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00007 -0.00005 0.00001 0.00002 0.00009 0.00003 0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00004 -0.00005 0.00000 0.00002 0.00007 -0.00001 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00003 -0.00008 0.00008 0.00006 -0.00008 0.00001 -0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00009 0.00004 0.00005 0.00003 0.00005 -0.00008 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00012 0.00000 -0.00007 -0.00006 0.00000 -0.00003 0.00004 0.00006 0.00001 0.00003 -0.00001 -0.00006 -0.00004 0.00008 0.00001 -0.00006 -0.00002 -0.00002 0.00001 -0.00026 -0.00022 0.00002 0.00003 0.00004 -0.00025 -0.00004 -0.00059 -0.00047 -0.00003 -0.00006 0.00007 -0.00035 -0.00039 -0.00037 -0.00021 -0.00009 -0.00016 -0.00004 -0.00022 -0.00025 -0.00023 -0.00027 -0.00031 -0.00029 0.00011 0.00008 0.00007 0.00003 -0.00004 -0.00014 0.00000 -0.00010 0.00013 0.00017 -0.00009 -0.00005 -0.00016 -0.00015 0.00004 0.00005 -0.00005 -0.00001 0.00005 0.00009 0.00003 0.00000 0.00001 -0.00002 -0.00005 0.00008 0.00007 0.00005 -0.00021 -0.00002 -0.00004 -0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00001 0.00003 0.00004 0.00002 0.00001 0.00001 0.00008 0.00006 0.00001 0.00004 0.00007 -0.00011 0.00003 -0.00002 -0.00001 -0.00005 -0.00002 0.00007 -0.00003 0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00006 0.00005 0.00000 0.00002 -0.00003 0.00001 -0.00007 -0.00004 0.00008 0.00007 -0.00002 -0.00001 -0.00003 -0.00004 0.00008 0.00007 0.00001 0.00004 -0.00001 -0.00007 -0.00005 0.00006 -0.00001 -0.00008 -0.00003 0.00001 0.00005 0.00002 -0.00001 0.00001 0.00003 0.00003 0.00015 0.00042 -0.00031 -0.00034 0.00000 0.00006 0.00004 -0.00107 -0.00106 -0.00108 -0.00009 -0.00011 -0.00007 -0.00009 -0.00026 -0.00031 -0.00028 -0.00029 -0.00033 -0.00031 0.00004 0.00002 0.00007 0.00006 0.00004 -0.00011 0.00001 -0.00014 0.00019 0.00020 -0.00011 -0.00009 -0.00021 -0.00014 0.00006 0.00012 -0.00006 -0.00003 0.00010 0.00013 0.00003 0.00000 -0.00004 -0.00007 2.64989 2.80950 2.69331 2.68871 2.67821 2.78387 2.37364 2.59669 2.76798 1.92788 2.68107 2.67711 2.67302 2.66571 2.05948 2.66156 2.06649 2.66969 2.06560 2.06951 2.10543 2.08632 2.08117 2.08914 2.08910 2.09738 2.08622 2.07871 2.06097 2.17399 1.98537 2.13101 2.04635 2.10582 2.15041 2.01729 2.11545 2.17174 1.98086 2.13054 2.05759 2.14304 2.08254 2.08001 2.07718 2.12599 2.07008 2.08585 2.12725 2.11269 2.08617 2.08433 1.88776 1.88724 1.91992 1.96226 1.85832 1.94755 2.20898 1.86779 2.20641 1.88521 1.94126 1.94103 1.89672 1.89686 1.90173 1.93371 1.93180 1.84307 1.91378 1.91630 1.92426 -0.08961 3.06097 -3.03665 -0.90733 1.22345 0.06118 -3.09046 0.00384 -3.13851 1.17570 -0.90685 -3.04465 0.96126 -1.16564 3.03516 3.14001 -0.00234 -0.00002 3.14081 0.00329 -2.07673 2.08335 -3.13991 1.06325 -1.05986 -3.13657 -0.00079 -0.00445 3.13134 3.13497 -0.00349 0.00216 -3.13630 3.13323 -0.00276 0.00251 -3.13348 -3.13014 0.00784 0.00168 3.13965 0.00221 -3.14043 3.14058 -0.00206 -0.00409 3.13856 3.14122 0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000012 0.001748 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.209675e-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 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 14 14 14 15 15 15 6 12 7 13 12 15 13 13 14 22 8 9 8 10 16 11 17 11 18 19 20 21 23 24 25 26 27 28 1.4023 1.4867 1.4252 1.4228 1.4174 1.4732 1.2561 1.3741 1.4648 1.0202 1.4187 1.4167 1.4145 1.4106 1.0898 1.4084 1.0935 1.4127 1.0931 1.0951 1.1141 1.104 1.1013 1.1055 1.1055 1.1099 1.104 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 12 13 13 14 1 1 8 2 2 8 6 6 7 6 6 11 7 7 11 9 9 10 1 1 1 3 3 20 2 2 4 5 5 5 23 23 24 3 3 3 26 26 27 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 15 14 22 22 8 9 9 8 10 10 7 16 16 11 17 17 11 18 18 10 19 19 3 20 21 20 21 21 4 5 5 23 24 25 24 25 25 26 27 28 27 28 28 118.0804 124.557 113.7529 122.0956 117.2433 120.661 123.2076 115.5835 121.2068 124.4345 113.496 122.0668 117.8931 122.7868 119.3193 119.1755 119.0116 121.8126 118.6102 119.5072 121.8822 121.0467 119.5305 119.4227 108.165 108.1332 109.9992 112.4253 106.4749 111.5868 126.567 107.0192 126.4138 108.0108 111.2255 111.2106 108.6742 108.686 108.9636 110.7899 110.6843 105.6047 109.6533 109.7956 110.2491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 13 13 7 7 15 15 15 12 12 12 14 14 22 22 13 13 13 22 22 22 1 1 9 9 1 1 8 8 2 2 10 10 2 2 8 8 6 6 17 17 7 7 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 6 6 12 12 12 7 7 13 13 12 12 12 15 15 15 13 13 13 13 14 14 14 14 14 14 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 8 9 3 20 21 8 10 4 5 1 20 21 26 27 28 2 4 2 4 23 24 25 23 24 25 7 16 7 16 11 17 11 17 6 16 6 16 11 18 11 18 10 19 10 19 9 19 9 -5.1353 175.3813 -173.988 -51.9878 70.0969 3.4966 -177.0949 0.2379 -179.8042 67.3625 -51.9619 -174.448 55.1373 -66.7252 173.9634 179.9145 -0.1275 0.0026 179.9606 0.2038 -118.9702 119.3833 -179.8873 60.9388 -60.7077 -179.7144 -0.0463 -0.2592 179.4089 179.6182 -0.1937 0.1236 -179.6884 179.5101 -0.1699 0.1502 -179.5298 -179.3317 0.4572 0.0927 179.8816 0.1301 -179.932 179.9366 -0.1255 -0.2357 179.8264 179.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:14,15,11,9,10,8,12,6,7,13,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s6;s7;s9s10;s1s3;s2s4s5;s5;s3;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773616 0.000000 2.372335 6.341672 0.000000 5.276100 2.325155 6.744247 0.000000 6.660382 2.294408 7.883059 2.319989 0.000000 1.360865 3.658649 3.625948 4.300247 5.680590 0.000000 3.658516 1.360938 5.536520 2.670944 3.532498 2.416025 0.000000 2.386684 2.387059 4.141786 3.304645 4.368093 1.394783 1.394968 0.000000 2.386335 4.150682 4.757834 4.719815 6.233557 1.394778 2.789745 2.415853 0.000000 4.150582 2.386561 6.335855 3.304461 4.366754 2.789717 1.394993 2.416067 2.415908 0.000000 3.658260 3.658325 6.011299 4.300039 5.679530 2.416002 2.416051 2.789753 1.394926 1.394767 0.000000 1.431678 4.920324 1.431821 5.415088 6.537784 2.385796 4.111814 2.717096 3.677526 4.973908 4.800920 0.000000 5.449873 1.408436 6.879681 1.227468 1.379776 4.414065 2.335038 3.183280 4.914695 3.181815 4.412972 5.496024 0.000000 7.742606 3.677199 8.828893 2.900183 1.444442 6.829800 4.810749 5.566376 7.380205 5.564779 6.828450 7.547466 2.488736 0.000000 2.860919 7.084929 1.421562 7.075070 8.526647 4.136125 6.194136 4.840467 5.071400 6.854128 6.376187 2.368365 7.441059 9.346848 0.000000 2.688837 2.567831 3.803813 3.445164 4.197300 2.189622 2.114703 1.084946 3.421424 3.374117 3.873214 2.410392 3.212288 5.335074 4.640218 0.000000 2.634570 5.237238 4.877078 5.690930 7.303646 2.157894 3.876303 3.402713 1.086571 3.398343 2.151039 4.057485 5.970785 8.419012 5.006548 4.331494 0.000000 5.237211 2.635597 7.408530 3.495708 4.266074 3.876348 2.158630 3.403332 3.398133 1.086648 2.150477 6.032353 3.276282 5.398633 7.926881 4.265530 4.291266 0.000000 4.536981 4.537072 6.908970 5.064308 6.449576 3.400180 3.400262 3.875810 2.154149 2.154014 1.086057 5.775522 5.226931 7.545072 7.181252 4.959145 2.475823 2.474970 0.000000 2.094502 4.657289 2.054932 4.762743 5.970294 2.708511 4.011365 2.697497 4.025961 4.996420 5.002315 1.097083 4.964775 6.834258 2.597469 2.197589 4.528972 6.005895 6.011745 0.000000 2.078787 4.645700 2.020242 5.562723 6.307876 2.689371 3.996283 2.682409 4.005492 4.978194 4.981934 1.095656 5.398519 7.414268 3.275703 2.189264 4.508840 5.987871 5.990809 1.800015 0.000000 6.946294 2.396327 8.123734 3.195268 1.015281 5.966350 3.752568 4.610846 6.538967 4.609184 5.965055 6.782256 2.063826 2.122274 8.909040 4.393579 7.624881 4.464286 6.735550 6.328499 6.392226 0.000000 7.591658 3.983571 8.695875 2.518951 2.105335 6.716546 4.895561 5.568436 7.223286 5.570667 6.718331 7.449173 2.609544 1.092517 9.052468 5.398182 8.208248 5.461591 7.405855 6.651819 7.475498 3.008791 0.000000 8.094504 4.249960 8.910050 3.645784 2.065241 7.310325 5.423589 6.000317 8.018121 6.345662 7.596295 7.708314 3.183681 1.092656 9.476099 5.578237 9.060717 6.279807 8.388205 6.953576 7.512707 2.458711 1.788453 0.000000 8.595748 4.246668 9.808502 3.636385 2.065143 7.591114 5.417690 6.342464 8.009311 5.989796 7.298990 8.491377 3.177612 1.092655 10.343338 6.211315 9.050035 5.629722 7.909846 7.828369 8.326377 2.463663 1.788379 1.782480 0.000000 3.237344 6.903331 2.077208 6.582500 8.101871 4.319585 6.121200 4.826390 5.309940 6.856103 6.509220 2.624753 7.055644 8.783459 1.094352 4.539904 5.371852 7.891661 7.348814 2.372283 3.592047 8.573279 8.408072 8.880601 9.806868 0.000000 2.575438 7.111673 2.078853 7.081462 8.704772 3.817275 6.067048 4.783411 4.493012 6.513395 5.840742 2.675030 7.514616 9.569772 1.094014 4.830702 4.239763 7.581542 6.534219 3.035074 3.650682 9.116880 9.235295 9.818098 10.517011 1.794936 0.000000 3.854172 8.122876 2.046714 8.133678 9.533994 5.171561 7.253846 5.885494 6.068508 7.918346 7.403067 3.301065 8.486911 10.331306 1.093353 5.632639 5.912746 8.995875 8.177083 3.571246 4.060345 9.893680 10.040945 10.402954 11.345667 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80784 -18.79665 -18.77679 -18.74643 -14.03437 -10.04867 -10.00141 -9.96886 -9.96315 -9.93387 -9.93114 -9.90694 -9.90322 -9.90050 -9.89756 -1.03731 -1.01163 -0.95433 -0.95352 -0.86298 -0.78510 -0.70295 -0.69025 -0.66803 -0.65061 -0.60112 -0.58126 -0.54687 -0.54105 -0.52485 -0.48246 -0.46156 -0.45768 -0.44359 -0.43795 -0.43336 -0.41694 -0.40188 -0.39122 -0.38675 -0.37733 -0.37526 -0.37114 -0.35326 -0.34181 -0.33174 -0.32981 -0.30009 -0.28795 -0.27065 -0.26016 -0.23723 -0.22649 -0.22388 -0.22244 -0.19740 -0.03781 -0.02379 -0.00230 0.05290 0.05793 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-0.55905 -0.04116 0.05438 0.26368 0.35351 -0.17253 -0.31846 -0.78188 -0.25091 -0.29877 -0.16349 0.27701 -0.14344 0.06852 -0.36271 0.03752 0.08491 -0.10309 0.17155 0.16061 -0.34658 0.22935 -0.31656 0.00333 -0.09176 0.00693 0.03583 0.56362 0.21659 -1.07482 -0.03978 -0.35138 0.37591 0.09817 -0.91417 0.50873 0.56146 0.16738 -0.22188 0.42540 -0.23148 0.31738 0.90414 1.25308 -1.07181 0.30888 -0.22373 0.29333 0.21087 -0.75498 -0.08649 0.72914 -0.90207 -0.11410 0.00021 0.15627 0.05090 0.38715 0.16429 0.35362 0.00914 -0.00040 -0.06666 -0.06084 -0.07091 -0.02838 0.00130 0.00782 -0.01168 0.01248 0.00012 0.04122 -0.02523 0.01939 0.02385 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13220 0.85946 0.93732 0.88075 1.13616 1.05005 1.29458 0.33148 0.18145 0.44093 1.13220 0.85948 0.93740 0.88380 1.10405 1.21065 1.17270 0.26941 0.37584 0.37245 1.13234 0.85940 0.94717 0.88060 1.04761 1.29295 1.09617 0.23729 0.45876 0.28642 1.13247 0.85922 0.97304 0.83762 1.20781 1.14184 1.05507 0.40110 0.40575 0.22733 1.15906 0.83133 0.81970 0.67787 1.02274 1.12637 0.99046 0.21030 0.36329 0.17032 1.17437 0.81401 0.77893 0.24305 0.80869 0.92295 0.84388 0.00434 -0.14488 0.14893 1.17433 0.81391 0.77237 0.29007 0.82944 0.91518 0.83084 -0.06619 -0.10159 0.13986 1.17423 0.81404 0.74602 0.52285 0.91204 0.92921 0.83826 0.09722 0.20582 0.28116 1.17429 0.81411 0.74806 0.54010 0.94231 0.89710 0.81419 0.13279 0.09271 0.23308 1.17431 0.81406 0.75080 0.52780 0.93992 0.90300 0.80584 0.15271 0.09784 0.21990 1.17438 0.81414 0.75758 0.49947 0.91330 0.93086 0.77885 -0.07318 0.14242 0.22293 1.17445 0.81412 0.76319 0.59559 0.79851 0.75559 0.99554 0.08338 0.07881 0.17628 1.17448 0.81441 0.79867 0.12093 0.83728 0.80642 0.84450 0.10322 0.13713 0.10598 1.17420 0.81443 0.73491 0.68854 0.88088 0.90191 0.92998 0.14326 0.15540 0.18796 1.17428 0.81434 0.74871 0.65639 0.93762 0.98085 0.75280 0.18473 0.20465 0.07802 0.51767 0.21765 0.51525 0.23053 0.51644 0.23803 0.51928 0.24589 0.52127 0.27781 0.52055 0.23407 0.49445 0.17878 0.50770 0.21939 0.51705 0.25232 0.51698 0.25102 0.51974 0.28056 0.51623 0.24232 0.51720 0.24671 -2.8248 -1.3737 -0.5907 3.1962 -73.3936 -78.6424 -92.0428 5.3487 13.1618 1.5179 7.9660 2.7172 -10.6832 5.3487 13.1618 1.5179 -105.5257 33.7129 -14.1469 -15.2094 -30.5247 17.3611 2.2742 -1.0310 12.4286 -16.1968 -3792.2624 -1223.2504 -290.6316 135.1955 214.2958 31.8493 21.1620 -3.4383 7.0542 -848.6533 -752.8586 -270.1985 -45.1550 33.2621 9.2556 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 0 198.11129999999991 AuxInfo=1/0/N:14,15,11,9,10,8,12,6,7,13,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s6;s7;s9s10;s1s3;s2s4s5;s5;s3;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.987122 0.000000 2.352221 6.684041 0.000000 4.942107 2.394059 5.817107 0.000000 6.779763 2.248776 8.033238 2.348449 0.000000 1.402292 3.770945 3.655050 4.258178 5.757415 0.000000 3.739922 1.425202 5.682350 2.984088 3.622611 2.427214 0.000000 2.481617 2.512366 4.277346 2.886187 4.361869 1.418738 1.414518 0.000000 2.385179 4.235156 4.726292 5.328418 6.427807 1.416666 2.814769 2.470327 0.000000 4.227601 2.371519 6.441128 4.364264 4.588696 2.827756 1.410622 2.471723 2.455979 0.000000 3.682429 3.679547 6.022722 5.355995 5.926294 2.436378 2.427799 2.838392 1.408425 1.412735 0.000000 1.486682 5.268784 1.417355 4.512321 6.664149 2.477757 4.296604 2.883959 3.749575 5.150570 4.912264 0.000000 5.416534 1.422777 6.680357 1.256100 1.374128 4.445365 2.521085 3.032939 5.238840 3.726166 4.936281 5.300948 0.000000 7.774558 3.655962 8.708788 2.907163 1.464768 6.904105 4.961199 5.485570 7.719797 6.021085 7.327953 7.418448 2.484490 0.000000 2.910162 7.342256 1.473171 6.629511 8.780285 4.165546 6.272884 4.945043 5.011911 6.882799 6.326031 2.420990 7.431568 9.498669 0.000000 2.788768 2.763276 3.995379 2.159085 4.102384 2.207959 2.167562 1.089824 3.471502 3.446436 3.927755 2.591222 2.730882 4.996752 4.807693 0.000000 2.571137 5.328641 4.742731 6.333848 7.517845 2.169198 3.908062 3.449864 1.093535 3.455561 2.191632 4.052685 6.313378 8.797072 4.860387 4.366152 0.000000 5.320671 2.542231 7.523387 4.844794 4.520038 3.920602 2.168766 3.451429 3.454935 1.093073 2.195875 6.215475 3.962803 5.984465 7.953307 4.330539 4.374395 0.000000 4.552617 4.542319 6.893617 6.391179 6.755334 3.429074 3.420950 3.933525 2.168744 2.171450 1.095134 5.877260 5.875742 8.192099 7.095262 5.022842 2.524763 2.528183 0.000000 2.117187 4.904016 2.110673 3.965974 6.144549 2.693673 4.081162 2.742556 4.007637 5.056293 5.008408 1.114119 4.808578 6.836609 2.664638 2.284480 4.462252 6.069426 6.014496 0.000000 2.133497 5.133138 2.028627 4.184860 6.353829 2.846999 4.312227 2.947402 4.163465 5.286658 5.207259 1.104032 5.031135 7.026477 3.343782 2.457139 4.571913 6.309476 6.207421 1.834454 0.000000 7.207502 2.302664 8.677800 3.220193 1.020192 6.054682 3.722741 4.730555 6.515020 4.403061 5.803552 7.278365 2.052435 2.170356 9.381585 4.688100 7.606176 4.096689 6.507310 6.801083 7.012430 0.000000 7.375364 3.917412 8.042801 2.441161 2.087096 6.675369 5.039802 5.276003 7.655893 6.260955 7.464859 6.829604 2.538098 1.101301 8.862069 4.596616 8.698424 6.409805 8.413579 6.223850 6.403926 3.018840 0.000000 8.439063 4.270113 9.380629 3.659953 2.130777 7.562497 5.591386 6.155822 8.346393 6.588909 7.910350 8.093961 3.211525 1.105510 10.275835 5.683327 9.422545 6.483438 8.740387 7.616130 7.584802 2.577402 1.792950 0.000000 8.477565 4.271942 9.399610 3.662865 2.130571 7.586184 5.595303 6.182558 8.354137 6.573961 7.901404 8.126151 3.213690 1.105483 10.071303 5.730346 9.432027 6.451983 8.722310 7.437794 7.836949 2.575927 1.793060 1.799596 0.000000 3.314286 7.120967 2.136060 6.286331 8.416883 4.341990 6.169072 4.900818 5.260940 6.862701 6.455848 2.676685 7.113731 9.066941 1.109878 4.674154 5.261210 7.890586 7.267285 2.436222 3.651398 9.046087 8.412809 9.917304 9.541376 0.000000 2.642278 7.289899 2.130236 6.940203 8.945324 3.835976 6.089690 4.859148 4.400431 6.481334 5.738540 2.759572 7.587837 9.806006 1.103977 4.967391 4.069595 7.542391 6.391043 3.089960 3.753978 9.443381 9.273414 10.588559 10.374070 1.809637 0.000000 3.883840 8.399156 2.062053 7.568131 9.775181 5.201045 7.342824 5.994312 6.007324 7.953777 7.353464 3.318810 8.432335 10.427876 1.100004 5.803124 5.757248 9.030101 8.086567 3.631632 4.082435 10.410711 9.734717 11.185572 11.007980 1.807974 1.808142 0.000000 0.8563263 0.2936419 0.2232889 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= 174 174 174 174 174 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 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= 34807 LenC2= 5988 LenP2D= 19688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.76D-04 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.254840646586 -743.172462851367 0.082377795219 -743.446423756353 -0.273960904986 -743.450713443030 -0.004289686677 -743.512998532082 -0.062285089051 -743.551730205664 -0.038731673583 -743.552288557646 -0.000558351982 -743.552429946273 -0.000141388627 -743.552447649473 -0.000017703200 -743.552450654937 -0.000003005464 -743.552336584045 0.000114070892 -743.552336717943 -0.000000133898 -743.552336773039 -0.000000055097 -743.552336871157 -0.000000098118 -743.552336886993 -0.000000015836 -743.552336887120 -0.000000000126 -743.552336887171 -0.000000000052 -743.552336887186 -0.000000000015 -743.552336887 18 7.410891625628e+02 -3.690382660871e+03 1.230330650085e+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. -1.11136880e+00 -5.40448772e-01 -2.32406644e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034794636 0.007116055 0.010623249 -0.033192864 -0.018952652 -0.024013192 -0.009051256 0.010221615 -0.024731237 0.010330240 -0.000978522 0.036039161 0.018477307 0.013558883 -0.007763865 -0.013772448 -0.002705564 -0.003707379 0.034122229 0.026984611 0.011454053 -0.016387695 -0.010628289 -0.007480642 0.012514944 0.013563715 0.007042505 -0.015246262 0.008359335 -0.001282425 0.002818879 0.001805721 0.000236822 0.010839045 -0.022454688 -0.013930003 -0.025658933 -0.013561655 -0.016468805 -0.003255025 -0.001225930 -0.003493809 0.013479718 -0.000205712 0.016996482 0.001380182 -0.005018022 -0.000848772 0.006092672 0.000087177 0.001227338 -0.006288425 0.000476679 -0.000453509 0.000087383 0.005326748 0.001790108 -0.010104711 -0.001941935 0.008730694 -0.001040343 -0.001260337 -0.006708276 0.001447385 0.002100177 -0.004763271 0.003264608 0.001466841 0.003415532 -0.003717937 -0.010391449 0.001903724 -0.010472439 -0.000186384 0.004204143 -0.005806960 -0.004575934 0.009331760 0.000104848 0.006095585 0.005645294 0.004241220 -0.003076072 -0.002995679 0.036039161 0.012404311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -743.572849572801 -743.572906904750 -0.000057331950 -743.572994129855 -0.000087225104 -743.572992164022 0.000001965832 -743.572994664132 -0.000002500110 -743.572994639612 0.000000024520 -743.572994692011 -0.000000052398 -743.572994694242 -0.000000002231 -743.572994694384 -0.000000000142 -743.572994694416 -0.000000000032 -743.572994694 10 7.401359672900e+02 -3.657344701375e+03 1.214546333747e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815733 -18.787470 -18.778049 -18.755259 -14.041704 -10.057995 -9.998191 -9.974825 -9.967294 -9.939657 -9.937735 -9.910367 -9.903384 -9.902315 -9.900147 -1.017999 -0.983154 -0.943901 -0.934165 -0.862972 -0.776086 -0.697352 -0.680479 -0.662593 -0.647510 -0.596222 -0.573602 -0.545479 -0.535308 -0.509533 -0.472709 -0.451941 -0.445790 -0.438983 -0.434784 -0.427112 -0.405586 -0.402636 -0.388190 -0.383457 -0.381683 -0.365105 -0.360874 -0.342065 -0.340293 -0.331145 -0.321065 -0.309912 -0.290743 -0.278136 -0.262109 -0.236684 -0.233596 -0.226281 -0.214092 -0.190062 -0.040122 -0.027799 -0.004228 0.041486 0.050684 0.057441 0.070205 0.098187 0.099753 0.105258 0.107355 0.118797 0.136093 0.140197 0.141963 0.150822 0.155170 0.164046 0.165154 0.168825 0.180121 0.187339 0.197219 0.203526 0.218160 0.220292 0.231123 0.245228 0.248687 0.255227 0.270051 0.271534 0.278165 0.289954 0.297783 0.303705 0.310489 0.323048 0.331378 0.336750 0.343827 0.355801 0.361249 0.368512 0.376081 0.389720 0.398462 0.405456 0.414612 0.424241 0.429141 0.437087 0.461007 0.476751 0.491197 0.503965 0.518562 0.534277 0.551410 0.593062 0.600128 0.604226 0.625496 0.636938 0.664863 0.691798 0.706490 0.720577 0.726469 0.775866 0.783176 0.813072 0.826752 0.845351 0.850107 0.856874 0.896810 0.900481 0.918654 0.922445 0.942460 0.958685 0.987907 1.017110 1.036715 1.050675 1.056752 1.068750 1.074145 1.077356 1.098037 1.125665 1.137052 1.161984 1.180549 1.235011 1.251452 1.291868 1.351045 1.401117 1.462983 1.659521 1.697513 1.704850 1.814853 22.268194 22.357846 22.462385 22.528777 22.533735 22.549735 22.554305 22.653045 22.687845 22.775966 31.459399 41.510158 41.520270 41.525760 41.575077 29.115418 29.115719 29.117716 29.117515 22.046213 15.960199 15.960279 15.957337 15.956924 15.958196 15.958655 15.956248 15.953073 15.954536 15.954645 2.445090 2.435448 2.748667 2.643065 2.063305 1.611655 1.737849 1.698848 1.658331 1.687886 1.709346 1.808385 1.561263 1.659711 1.555545 1.634171 1.399404 1.310158 1.368900 1.592992 1.303480 1.564728 2.074977 1.267542 1.211169 1.397329 1.349233 1.260313 1.288178 1.537348 2.063673 1.640911 1.767896 2.247369 2.063712 1.772405 2.438135 1.848821 2.259639 1.575021 1.723409 1.675706 1.624617 2.292466 2.184198 1.843225 1.838357 2.062365 1.365176 1.527348 1.768682 1.747151 1.555782 1.149499 1.196723 1.262933 1.453835 1.814573 1.580736 0.970598 1.688642 1.298670 1.691260 1.876131 1.578683 1.706360 1.355936 1.454005 1.516657 1.239498 1.451776 1.418381 1.609176 1.682552 2.002248 1.182568 1.600833 1.339074 2.144702 2.593529 1.419171 1.599816 1.630619 1.978844 1.810576 1.644327 1.558407 1.971702 1.652101 2.063830 2.322615 1.907649 2.112390 1.907529 1.659202 1.905454 2.846591 2.222385 2.091071 2.586441 2.341434 2.205875 2.412065 2.317938 2.587878 2.265432 2.908397 2.532980 2.634784 2.695677 2.398790 2.691871 2.730990 2.939145 2.868946 2.804386 2.985981 2.866447 2.929031 2.808648 2.947495 2.838615 2.832013 2.829418 2.809256 2.673419 2.537925 2.762482 2.676761 2.568657 2.647535 2.746734 2.758882 2.828482 2.627879 2.948112 2.783009 2.897728 2.790486 3.593278 3.215778 3.055770 5.214617 5.027397 5.274984 5.415705 57.408335 57.394647 57.386731 57.395870 57.392608 57.404792 57.404881 57.394933 57.398987 57.382869 80.073499 105.844541 105.847095 105.846450 105.841390 7.401359672900D+02 PT4751.400S Wed May 3 15:00:46 2017 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.244367 -0.317980 -0.238716 -0.241255 -0.371452 0.405734 0.401776 -0.520840 -0.388752 -0.386187 -0.160745 -0.235458 0.256973 -0.611468 -0.532384 0.264679 0.254229 0.245529 0.234833 0.200919 0.245387 0.326767 0.272911 0.230624 0.231998 0.199702 0.241452 0.236092 0.00000 -10.05799 -9.99819 -9.97483 -9.96729 -9.93966 -9.93773 -9.91037 -9.90338 -9.90232 -9.90015 -1.01800 -0.98315 -0.94390 -0.93416 -0.86297 -0.77609 -0.69735 -0.68048 -0.66259 -0.64751 -0.59622 -0.57360 -0.54548 -0.53531 -0.50953 -0.47271 -0.45194 -0.44579 -0.43898 -0.43478 -0.42711 -0.40559 -0.40264 -0.38819 -0.38346 -0.38168 -0.36510 -0.36087 -0.34207 -0.34029 -0.33115 -0.32107 -0.30991 -0.29074 -0.27814 -0.26211 -0.23668 -0.23360 -0.22628 -0.21409 -0.19006 -0.04012 -0.02780 -0.00423 0.04149 0.05068 0.05744 0.07020 0.09819 0.09975 0.10526 0.10735 0.11880 0.13609 0.14020 0.14196 0.15082 0.15517 0.16405 0.16515 0.16882 0.18012 0.18734 0.19722 0.20353 0.21816 0.22029 0.23112 0.24523 0.24869 0.25523 0.27005 0.27153 0.27816 0.28995 0.29778 0.30371 0.31049 0.32305 0.33138 0.33675 0.34383 0.35580 0.36125 0.36851 0.37608 0.38972 0.39846 0.40546 0.41461 0.42424 0.42914 0.43709 0.46101 0.47675 0.49120 0.50397 0.51856 0.53428 0.55141 0.59306 0.60013 0.60423 0.62550 0.63694 0.66486 0.69180 0.70649 0.72058 0.72647 0.77587 0.78318 0.81307 0.82675 0.84535 0.85011 0.85687 0.89681 0.90048 0.91865 0.92245 0.94246 0.95868 0.98791 1.01711 1.03671 1.05068 1.05675 1.06875 1.07415 1.07736 1.09804 1.12567 1.13705 1.16198 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85933 0.94481 0.90660 1.11204 1.00744 1.30770 0.35313 0.18181 0.47623 1.13229 0.85942 0.94180 0.89063 1.09670 1.07684 1.27487 0.32180 0.25831 0.48451 1.13238 0.85937 0.94992 0.88658 1.01766 1.27880 1.12167 0.21042 0.46067 0.32916 1.13251 0.85921 0.97253 0.85224 1.19199 1.11534 1.08090 0.35714 0.30994 0.41183 1.15909 0.83129 0.82072 0.69355 0.94618 0.98049 1.20058 0.11227 0.14306 0.48759 1.17447 0.81398 0.77562 0.31818 0.81766 0.90567 0.80439 -0.01901 -0.16066 0.20175 1.17448 0.81396 0.77507 0.32095 0.76004 0.93322 0.82739 -0.04558 -0.14561 0.20133 1.17424 0.81410 0.74110 0.55700 0.88272 0.96161 0.82006 0.03423 0.19463 0.28683 1.17433 0.81414 0.74784 0.55037 0.94136 0.89519 0.79677 0.14198 0.07555 0.25081 1.17432 0.81414 0.74624 0.55557 0.93592 0.89787 0.80355 0.13403 0.11511 0.25683 1.17442 0.81417 0.75677 0.50999 0.90971 0.94132 0.75275 -0.07584 0.13463 0.24765 1.17453 0.81414 0.76468 0.60078 0.79570 0.70989 1.01205 0.06560 0.07137 0.19474 1.17454 0.81437 0.80046 0.13441 0.86904 0.80180 0.78936 0.04010 0.12089 0.15568 1.17424 0.81445 0.73206 0.69912 0.92700 0.81218 0.95290 0.17821 0.11268 0.20402 1.17437 0.81434 0.74900 0.67249 0.89877 0.96870 0.76192 0.17005 0.20362 0.09678 0.50464 0.17653 0.51151 0.23665 0.51217 0.23521 0.51574 0.25461 0.51379 0.28807 0.51536 0.24065 0.48952 0.17759 0.50457 0.22321 0.51096 0.25682 0.51100 0.25725 0.51232 0.28600 0.51118 0.24470 0.51389 0.25006 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.281433 -0.337177 -0.246631 -0.283631 -0.374818 0.367957 0.384747 -0.466518 -0.388323 -0.433570 -0.165574 -0.203472 0.299356 -0.606863 -0.510051 0.318830 0.251838 0.252617 0.229648 0.198138 0.243987 0.332893 0.272221 0.232219 0.231757 0.201686 0.244121 0.236049 0.00000 -1.38965101e+00 1.68939471e-01 6.60757074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5321 0.4294 1.6795 3.9346 -65.1404 -85.0060 -90.0343 3.5266 8.0894 -2.1962 14.9198 -4.9458 -9.9740 3.5266 8.0894 -2.1962 -117.4350 62.0327 -0.2575 -10.9030 -14.0000 37.2017 3.2405 -1.3156 5.6288 -13.4016 -3534.2362 -1502.5550 -169.1547 68.9822 94.2519 -9.7579 23.2874 -81.5741 27.6973 -911.6372 -739.9050 -306.3199 -50.9788 -4.9023 -32.6786 0 -743.5729947 8.86E-9 2.009E-5 11.0925382,-3.6770825,-7.4154557,2.621908,6.0142689,-1.632843 C01 [X(C10H13N1O4)] -1.389651 0.1689395 0.6607571 @ -0.000019685 0.000007163 0.000007491 -0.000012129 -0.000004109 0.000000270 -0.000051443 0.000043445 -0.000005966 -0.000006496 0.000032696 0.000000757 0.000033038 0.000015713 0.000008515 0.000039900 0.000002159 0.000001025 0.000058397 0.000009710 -0.000026345 -0.000045013 -0.000013509 0.000015447 0.000023376 -0.000012172 -0.000010265 -0.000023918 0.000021756 0.000004522 -0.000012782 -0.000007574 0.000007012 0.000079379 -0.000020435 -0.000004820 -0.000023059 -0.000064965 -0.000001513 0.000019839 0.000035074 -0.000011243 -0.000013434 0.000002327 -0.000008578 0.000002158 -0.000006924 -0.000002984 -0.000000763 0.000006575 0.000007116 0.000003236 0.000001331 -0.000000074 0.000004243 0.000004596 -0.000002010 -0.000017990 -0.000003174 0.000015848 0.000003131 -0.000014458 0.000000428 -0.000011264 -0.000010372 -0.000007097 -0.000001250 -0.000009728 0.000000334 -0.000011746 -0.000002134 -0.000008579 -0.000007854 -0.000011362 0.000011028 -0.000003968 0.000002272 0.000011633 -0.000000708 0.000005769 0.000003728 -0.000003196 -0.000009671 -0.000005682 198.11129999999991 AuxInfo=1/0/N:14,15,11,9,10,8,12,6,7,13,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s6;s7;s9s10;s1s3;s2s4s5;s5;s3;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000028878 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:14,15,11,9,10,8,12,6,7,13,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s6;s7;s9s10;s1s3;s2s4s5;s5;s3;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19044.inp" -scrdir="/scratch/" chk=000028878-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028878 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000118 0.000030 0.036519 0.009660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.481848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 959.0893693300 176 412 176 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 198.11129999999991 AuxInfo=1/0/N:14,15,11,9,10,8,12,6,7,13,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s6;s7;s9s10;s1s3;s2s4s5;s5;s3;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.987123 0.000000 2.352222 6.684042 0.000000 4.942107 2.394059 5.817107 0.000000 6.779764 2.248776 8.033238 2.348450 0.000000 1.402292 3.770946 3.655050 4.258178 5.757416 0.000000 3.739923 1.425202 5.682350 2.984089 3.622611 2.427214 0.000000 2.481617 2.512366 4.277347 2.886187 4.361869 1.418738 1.414518 0.000000 2.385179 4.235156 4.726293 5.328418 6.427808 1.416667 2.814769 2.470327 0.000000 4.227601 2.371518 6.441128 4.364264 4.588696 2.827756 1.410621 2.471722 2.455980 0.000000 3.682429 3.679547 6.022723 5.355995 5.926294 2.436378 2.427798 2.838392 1.408425 1.412735 0.000000 1.486682 5.268785 1.417355 4.512321 6.664149 2.477757 4.296604 2.883960 3.749576 5.150570 4.912264 0.000000 5.416535 1.422777 6.680357 1.256100 1.374128 4.445365 2.521086 3.032939 5.238841 3.726165 4.936281 5.300948 0.000000 7.774558 3.655962 8.708788 2.907163 1.464768 6.904105 4.961199 5.485569 7.719797 6.021084 7.327952 7.418447 2.484489 0.000000 2.910162 7.342256 1.473170 6.629510 8.780285 4.165546 6.272884 4.945044 5.011911 6.882799 6.326031 2.420990 7.431568 9.498669 0.000000 2.788768 2.763276 3.995379 2.159085 4.102384 2.207960 2.167562 1.089824 3.471502 3.446436 3.927755 2.591222 2.730882 4.996751 4.807693 0.000000 2.571137 5.328641 4.742731 6.333848 7.517845 2.169198 3.908063 3.449864 1.093535 3.455561 2.191633 4.052685 6.313378 8.797072 4.860387 4.366152 0.000000 5.320671 2.542231 7.523387 4.844794 4.520038 3.920602 2.168766 3.451428 3.454934 1.093072 2.195874 6.215475 3.962803 5.984464 7.953307 4.330539 4.374395 0.000000 4.552616 4.542319 6.893617 6.391179 6.755333 3.429073 3.420950 3.933524 2.168743 2.171450 1.095134 5.877260 5.875742 8.192099 7.095262 5.022841 2.524763 2.528183 0.000000 2.117187 4.904017 2.110673 3.965974 6.144550 2.693673 4.081162 2.742557 4.007637 5.056293 5.008408 1.114118 4.808578 6.836608 2.664638 2.284480 4.462252 6.069426 6.014496 0.000000 2.133497 5.133138 2.028627 4.184859 6.353829 2.846999 4.312227 2.947402 4.163465 5.286657 5.207259 1.104032 5.031135 7.026477 3.343782 2.457138 4.571913 6.309475 6.207421 1.834454 0.000000 7.207502 2.302664 8.677800 3.220194 1.020192 6.054682 3.722741 4.730555 6.515020 4.403061 5.803551 7.278364 2.052435 2.170356 9.381585 4.688100 7.606176 4.096689 6.507310 6.801083 7.012430 0.000000 7.375365 3.917413 8.042802 2.441162 2.087097 6.675370 5.039803 5.276004 7.655893 6.260955 7.464859 6.829605 2.538099 1.101301 8.862069 4.596616 8.698425 6.409805 8.413580 6.223850 6.403927 3.018841 0.000000 8.439063 4.270113 9.380629 3.659953 2.130777 7.562497 5.591386 6.155821 8.346393 6.588908 7.910349 8.093961 3.211525 1.105510 10.275835 5.683326 9.422545 6.483438 8.740386 7.616130 7.584802 2.577402 1.792950 0.000000 8.477565 4.271942 9.399610 3.662865 2.130571 7.586184 5.595303 6.182558 8.354138 6.573961 7.901404 8.126151 3.213690 1.105483 10.071303 5.730345 9.432027 6.451983 8.722310 7.437794 7.836948 2.575927 1.793060 1.799596 0.000000 3.314287 7.120967 2.136060 6.286331 8.416883 4.341990 6.169072 4.900818 5.260940 6.862700 6.455848 2.676685 7.113731 9.066941 1.109878 4.674154 5.261210 7.890585 7.267285 2.436222 3.651399 9.046087 8.412809 9.917303 9.541376 0.000000 2.642278 7.289899 2.130237 6.940202 8.945325 3.835976 6.089690 4.859148 4.400431 6.481334 5.738540 2.759572 7.587837 9.806005 1.103978 4.967391 4.069595 7.542391 6.391042 3.089960 3.753978 9.443380 9.273415 10.588559 10.374070 1.809637 0.000000 3.883840 8.399156 2.062053 7.568131 9.775182 5.201045 7.342824 5.994313 6.007325 7.953778 7.353465 3.318810 8.432336 10.427876 1.100005 5.803125 5.757249 9.030101 8.086567 3.631632 4.082436 10.410712 9.734718 11.185573 11.007981 1.807975 1.808142 0.000000 C10H13NO4 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 0 198.11129999999991 AuxInfo=1/0/N:14,15,11,9,10,8,12,6,7,13,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:28OOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s6;s7;s9s10;s1s3;s2s4s5;s5;s3;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8563262 0.2936419 0.2232889 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= 34807 LenC2= 5988 LenP2D= 19688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.76D-04 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.291761416654 -743.190429659030 0.101331757624 -743.462874781404 -0.272445122374 -743.466434810769 -0.003560029365 -743.520404459331 -0.053969648563 -743.571643433689 -0.051238974358 -743.572619224435 -0.000975790746 -743.572821654347 -0.000202429912 -743.572862132833 -0.000040478486 -743.572870525100 -0.000008392267 -743.572983267293 -0.000112742193 -743.572983330481 -0.000000063189 -743.572983471842 -0.000000141360 -743.572983549417 -0.000000077575 -743.572983577590 -0.000000028173 -743.572983577941 -0.000000000351 -743.572983577981 -0.000000000040 -743.572983577962 0.000000000019 -743.572983578 18 7.401360103549e+02 -3.657344641093e+03 1.214546277830e+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= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 7.72D-15 1.15D-09 XBig12= 3.10D+02 7.79D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 1.31D+02 2.10D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 4.58D-01 9.28D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 1.63D-04 1.55D-03. 59 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 2.66D-08 2.21D-05. 8 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 2.08D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 5.49D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.093 2.803 147.821 -1.794 3.982 69.913 310.234 -12.254 270.781 -11.904 14.849 106.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.100S Wed May 3 15:05:38 2017 -18.81573 -18.78747 -18.77804 -18.75525 -14.04171 -10.05799 -9.99819 -9.97483 -9.96730 -9.93966 -9.93773 -9.91037 -9.90339 -9.90232 -9.90015 -1.01800 -0.98315 -0.94390 -0.93416 -0.86297 -0.77608 -0.69735 -0.68048 -0.66259 -0.64751 -0.59622 -0.57360 -0.54548 -0.53531 -0.50954 -0.47271 -0.45194 -0.44579 -0.43898 -0.43478 -0.42711 -0.40559 -0.40263 -0.38819 -0.38346 -0.38169 -0.36511 -0.36087 -0.34207 -0.34029 -0.33115 -0.32107 -0.30991 -0.29074 -0.27813 -0.26211 -0.23668 -0.23360 -0.22628 -0.21409 -0.19006 -0.04012 -0.02780 -0.00422 0.04149 0.05069 0.05744 0.07021 0.09819 0.09975 0.10526 0.10736 0.11880 0.13609 0.14019 0.14196 0.15082 0.15517 0.16405 0.16514 0.16883 0.18012 0.18734 0.19722 0.20353 0.21817 0.22030 0.23113 0.24523 0.24869 0.25523 0.27006 0.27154 0.27816 0.28997 0.29779 0.30372 0.31049 0.32305 0.33138 0.33674 0.34383 0.35580 0.36125 0.36852 0.37608 0.38973 0.39847 0.40544 0.41461 0.42425 0.42915 0.43709 0.46100 0.47677 0.49121 0.50396 0.51857 0.53430 0.55141 0.59306 0.60013 0.60424 0.62550 0.63693 0.66485 0.69180 0.70649 0.72059 0.72647 0.77585 0.78317 0.81310 0.82676 0.84534 0.85011 0.85688 0.89681 0.90048 0.91866 0.92243 0.94247 0.95868 0.98790 1.01711 1.03671 1.05067 1.05676 1.06877 1.07414 1.07736 1.09804 1.12569 1.13707 1.16200 1.18053 1.23502 1.25146 1.29188 1.35105 1.40112 1.46298 1.65953 1.69752 1.70489 1.81486 22.26819 22.35785 22.46239 22.52878 22.53373 22.54973 22.55430 22.65304 22.68784 22.77596 31.45940 41.51016 41.52027 41.52577 41.57507 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.281431 -0.337224 -0.246629 -0.283702 -0.374782 0.367834 0.384810 -0.466516 -0.388354 -0.433526 -0.165538 -0.203403 0.299449 -0.606892 -0.510061 0.318817 0.251843 0.252605 0.229631 0.198122 0.243981 0.332892 0.272231 0.232228 0.231759 0.201690 0.244114 0.236051 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 15 O O O O N C C C C C C C C C C -0.281431 -0.337224 -0.246629 -0.283702 -0.041890 0.367834 0.384810 -0.147699 -0.136511 -0.180921 0.064093 0.238701 0.299449 0.129326 0.171794 0.00000 -1.35670357e+00 1.88642758e-01 7.21276937e-01 1.85092539e+02 2.80346873e+00 1.47820914e+02 -1.79351667e+00 3.98206038e+00 6.99125762e+01 -6.0509 -4.9897 -0.0008 -0.0001 0.0002 4.5312 25.9369 32.2335 42.4316 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 25.8827 32.1343 42.4170 59.6181 79.4516 98.8800 142.7244 146.8378 159.7173 174.8030 232.0964 239.6336 269.6106 315.0470 322.9236 351.2728 411.2159 447.5462 467.2438 585.0779 594.3062 596.3491 602.8302 671.8808 682.4890 688.0000 744.0134 784.2364 858.3135 876.2096 878.2783 883.2475 894.1331 958.3366 965.6842 981.2227 1060.2038 1076.2925 1087.5005 1103.3948 1121.7870 1126.9301 1133.7953 1149.7616 1158.8426 1166.7441 1198.7641 1248.2864 1254.0112 1298.1573 1374.8278 1388.8156 1428.5099 1430.5630 1432.4614 1454.4346 1457.7153 1464.2313 1477.7770 1480.6868 1484.1665 1513.7354 1595.4127 1609.3139 1685.5906 2920.0327 2956.8733 2982.5182 3061.0554 3062.2446 3064.5126 3115.5008 3126.6453 3142.6839 3170.6248 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