Gaussian 09 GINC-KIMIK2025 CBGUSER 000055960 EM64L-G09RevD.01 24-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 251.12110959999984 0 1 AuxInfo=1/0/N:17,16,14,13,11,9,10,12,15,18,1,2,3,6,7,8,4,5/E:(11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26FFFO1O1NN2NC3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;s4s5;s6;s7s9;;s8s10s11;s11;s9s13;s6s7;s11;s13;s1s2s3s15;s14;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9118.inp" -scrdir="/scratch/" chk=000055960.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 000055960 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 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 11 13 13 14 15 16 16 16 17 17 17 18 18 18 8 8 9 15 20 10 15 12 10 14 12 12 13 16 14 17 19 18 21 22 23 24 25 26 1.3659 1.3658 1.3646 1.2548 1.255 1.3713 1.3671 1.0115 1.376 1.3142 1.4184 1.3921 1.3953 1.4051 1.4005 1.3968 1.4988 1.3988 1.4962 1.0846 1.4746 1.0956 1.0928 1.0956 1.095 1.0962 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 10 4 4 5 6 6 10 7 7 9 12 12 13 8 8 10 11 11 14 9 9 13 6 6 7 11 11 11 21 21 22 13 13 13 24 24 25 1 1 1 2 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 20 20 15 5 12 12 10 14 14 9 12 12 13 16 16 10 11 11 14 17 17 13 19 19 7 18 18 21 22 23 22 23 23 24 25 26 25 26 26 2 3 15 3 15 15 107.777 125.9666 126.2563 105.0472 122.4114 118.8025 118.7861 104.3922 132.2862 123.3215 110.8252 130.0033 119.1715 121.0092 119.566 119.4247 118.7264 122.7753 118.4979 121.2563 120.6036 118.1401 116.7436 120.9988 122.2576 111.9584 121.3059 126.7357 111.2134 113.9243 111.2178 104.0647 112.0457 104.0077 110.9268 111.3921 110.9195 106.5642 110.3061 106.5599 105.4861 105.9857 113.2607 105.9767 113.3304 112.1615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 20 20 9 9 20 20 15 15 10 10 4 4 5 5 6 6 14 14 6 6 10 10 7 7 9 9 13 13 16 16 12 12 16 16 12 12 12 13 13 13 11 11 17 17 11 11 11 14 14 14 6 6 6 7 7 7 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 9 15 15 15 15 10 10 15 15 12 12 12 12 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 10 14 10 14 7 18 7 18 9 12 6 18 10 11 10 11 7 12 7 12 13 19 13 19 8 11 8 11 8 10 8 10 14 17 14 17 21 22 23 21 22 23 9 19 9 19 24 25 26 24 25 26 1 2 3 1 2 3 -0.005 179.9933 179.9878 -0.0139 0.0111 179.9382 -179.9816 -0.0546 0.0088 -179.9932 -0.0121 -179.9343 179.7615 -0.0091 -0.2696 179.9598 -0.0023 179.9995 179.9992 0.001 179.9968 0.0022 -0.0052 -179.9998 0.2243 -179.9952 -179.7778 0.0026 179.7691 -0.0019 -0.0991 -179.8701 -0.0024 179.9996 179.866 -0.132 62.9709 -179.8109 -62.6624 -116.8994 0.3188 117.4672 0.0058 -179.9997 -179.9962 -0.0016 61.4791 -179.9917 -61.4728 -118.5189 0.0103 118.5292 -179.9287 -59.8028 60.1534 -0.0131 120.1128 -119.9311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6846 LenP2D= 22936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.11D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00061 0.00252 0.00544 0.01069 0.01554 0.01659 0.01753 0.01949 0.02008 0.02070 0.02138 0.02195 0.02526 0.03046 0.04442 0.06004 0.07150 0.07194 0.07376 0.09819 0.10436 0.10983 0.14458 0.15542 0.15956 0.16000 0.16014 0.16053 0.16187 0.16335 0.19608 0.20649 0.22234 0.23399 0.23574 0.23856 0.24498 0.24761 0.24972 0.25781 0.27526 0.28037 0.29118 0.30179 0.32605 0.33237 0.33739 0.34048 0.34103 0.34234 0.34836 0.35146 0.35439 0.36793 0.37049 0.40533 0.42000 0.43450 0.44454 0.44767 0.45723 0.46286 0.46854 0.48351 0.50323 0.51147 0.51197 0.55492 0.61621 0.67494 0.75335 RFO step: Lambda=-5.60912208D-08. 1 2 0.00106283 0.00000097 0.00000094 0.00000012 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 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 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 2.65781 2.65740 2.70430 2.44391 2.42917 2.64172 2.64104 1.92672 2.65426 2.53149 2.79995 2.70896 2.66111 2.67964 2.66783 2.73436 2.86743 2.66370 2.86759 2.06818 2.82573 2.09125 2.08608 2.07675 2.08900 2.08353 2.09138 1.86093 2.23058 2.19163 1.81588 2.17651 2.05293 2.05374 1.82836 2.32006 2.13468 1.93584 2.28330 2.06355 2.07163 2.13236 2.07912 2.05729 2.11054 2.11536 2.11729 2.08732 2.07858 2.06381 2.12529 2.09408 1.98375 2.11884 2.18060 1.92985 1.93275 1.96883 1.87341 1.86309 1.89206 1.94735 1.94036 1.94762 1.88317 1.86329 1.87836 1.86543 1.86468 1.97642 1.86387 1.97803 1.90873 -0.00624 3.12096 -3.13771 -0.01051 0.00330 -3.13907 3.13505 -0.00731 -0.00542 -3.11159 0.00130 -3.13949 2.20132 -0.94227 -0.93934 2.20026 0.00740 3.11858 -3.12172 -0.01055 -3.12151 0.01968 0.00361 -3.13838 -0.03200 3.11159 -3.13604 0.00755 -3.13761 0.00192 -0.00948 3.13005 -0.00916 3.13380 -3.13771 0.00525 1.86617 -2.34274 -0.21866 -1.28894 0.78534 2.90942 0.00637 -3.13483 -3.13657 0.00541 0.94994 3.05309 -1.13288 -2.19033 -0.08717 2.01005 2.08927 -2.06521 0.01203 -1.05319 1.07552 -3.13042 0.00000 -0.00002 0.00004 -0.00001 0.00006 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00002 0.00005 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 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 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 0.00006 -0.00001 -0.00012 0.00007 0.00000 0.00009 -0.00001 0.00004 -0.00004 -0.00006 0.00002 0.00004 -0.00001 -0.00006 0.00004 -0.00011 0.00002 0.00002 0.00001 0.00013 0.00003 0.00006 0.00007 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00006 0.00008 -0.00002 0.00011 -0.00009 0.00000 0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00003 0.00001 -0.00004 0.00008 -0.00007 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00008 -0.00002 0.00009 0.00001 -0.00006 -0.00001 -0.00004 0.00009 0.00001 0.00007 -0.00007 -0.00002 0.00000 0.00004 -0.00001 -0.00004 -0.00004 0.00006 -0.00005 0.00004 0.00001 0.00011 -0.00013 -0.00004 -0.00029 -0.00015 -0.00006 0.00001 0.00010 -0.00003 0.00008 0.00011 0.00002 -0.00029 0.00001 -0.00017 0.00013 -0.00005 -0.00015 0.00016 0.00006 0.00038 0.00005 0.00010 -0.00023 -0.00004 -0.00035 0.00008 -0.00022 -0.00010 0.00022 -0.00045 -0.00014 -0.00005 0.00011 0.00029 0.00046 0.00028 0.00020 0.00017 -0.00007 -0.00016 -0.00019 -0.00010 0.00022 -0.00027 0.00006 -0.00071 -0.00071 -0.00079 -0.00055 -0.00055 -0.00063 0.00195 0.00198 0.00196 0.00205 0.00208 0.00206 -0.00001 -0.00003 0.00011 0.00001 0.00006 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00010 0.00008 -0.00001 0.00000 0.00005 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00005 0.00008 -0.00005 0.00000 0.00004 -0.00006 0.00018 -0.00012 -0.00005 -0.00003 -0.00006 0.00009 0.00002 -0.00006 0.00003 0.00000 0.00012 -0.00012 -0.00001 -0.00002 0.00003 0.00010 -0.00020 0.00010 -0.00005 0.00011 -0.00006 0.00006 -0.00008 0.00002 0.00008 0.00008 -0.00016 0.00016 -0.00001 0.00001 0.00009 -0.00026 -0.00001 0.00006 -0.00004 0.00004 0.00000 0.00001 -0.00008 0.00001 0.00011 0.00002 -0.00006 -0.00003 -0.00003 0.00018 -0.00011 -0.00061 -0.00090 -0.00016 0.00006 0.00061 0.00083 0.00006 -0.00011 0.00006 -0.00017 0.00114 0.00101 0.00099 0.00085 -0.00016 0.00000 0.00010 0.00025 -0.00003 0.00010 -0.00036 -0.00023 0.00011 0.00025 -0.00007 0.00006 -0.00011 -0.00025 -0.00014 -0.00028 0.00013 -0.00005 0.00016 -0.00002 -0.00273 -0.00252 -0.00253 -0.00276 -0.00255 -0.00256 0.00016 0.00003 0.00035 0.00022 -0.00078 -0.00076 -0.00086 -0.00096 -0.00094 -0.00104 -0.00054 -0.00054 -0.00066 -0.00030 -0.00030 -0.00042 -0.00010 0.00003 0.00010 -0.00010 0.00013 -0.00003 0.00012 0.00000 0.00004 -0.00005 0.00004 0.00011 0.00003 -0.00001 0.00000 0.00004 -0.00007 0.00002 0.00000 0.00001 0.00009 -0.00001 0.00001 0.00015 -0.00006 0.00001 0.00006 -0.00002 0.00020 -0.00017 0.00003 -0.00005 0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00014 -0.00009 0.00001 -0.00001 -0.00001 0.00017 -0.00027 0.00010 -0.00008 0.00013 -0.00005 0.00007 -0.00010 0.00003 0.00000 0.00006 -0.00007 0.00017 -0.00006 0.00001 0.00004 -0.00017 0.00001 0.00013 -0.00011 0.00002 0.00000 0.00005 -0.00010 -0.00003 0.00006 0.00007 -0.00010 0.00001 -0.00002 0.00029 -0.00024 -0.00065 -0.00119 -0.00030 0.00001 0.00062 0.00092 0.00003 -0.00003 0.00017 -0.00015 0.00086 0.00102 0.00082 0.00099 -0.00021 -0.00015 0.00026 0.00031 0.00035 0.00015 -0.00026 -0.00046 0.00007 -0.00009 0.00001 -0.00016 -0.00020 -0.00003 -0.00058 -0.00041 0.00008 0.00006 0.00045 0.00043 -0.00245 -0.00233 -0.00236 -0.00283 -0.00271 -0.00274 0.00006 0.00025 0.00008 0.00027 -0.00149 -0.00147 -0.00166 -0.00151 -0.00149 -0.00168 0.00141 0.00144 0.00130 0.00175 0.00178 0.00164 2.65771 2.65744 2.70440 2.44380 2.42929 2.64169 2.64116 1.92672 2.65430 2.53144 2.79999 2.70907 2.66113 2.67963 2.66782 2.73440 2.86735 2.66372 2.86759 2.06820 2.82583 2.09124 2.08609 2.07690 2.08894 2.08354 2.09144 1.86091 2.23078 2.19145 1.81591 2.17646 2.05298 2.05374 1.82838 2.32003 2.13468 1.93580 2.28344 2.06345 2.07164 2.13235 2.07911 2.05746 2.11027 2.11545 2.11721 2.08745 2.07852 2.06388 2.12519 2.09411 1.98375 2.11890 2.18053 1.93002 1.93268 1.96884 1.87345 1.86293 1.89207 1.94748 1.94025 1.94764 1.88317 1.86333 1.87826 1.86540 1.86474 1.97650 1.86377 1.97804 1.90871 -0.00595 3.12072 -3.13836 -0.01169 0.00300 -3.13906 3.13567 -0.00639 -0.00539 -3.11162 0.00147 -3.13964 2.20218 -0.94124 -0.93852 2.20125 0.00720 3.11843 -3.12146 -0.01023 -3.12116 0.01984 0.00335 -3.13884 -0.03193 3.11150 -3.13603 0.00739 -3.13782 0.00189 -0.01007 3.12964 -0.00907 3.13386 -3.13725 0.00568 1.86373 -2.34506 -0.22102 -1.29177 0.78263 2.90667 0.00643 -3.13457 -3.13649 0.00569 0.94845 3.05162 -1.13453 -2.19184 -0.08867 2.00837 2.09068 -2.06377 0.01333 -1.05144 1.07730 -3.12878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.004990 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334634e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 11 13 13 14 15 16 16 16 17 17 17 18 18 18 8 8 9 15 20 10 15 12 10 14 12 12 13 16 14 17 19 18 21 22 23 24 25 26 1.4065 1.4062 1.4311 1.2933 1.2855 1.3979 1.3976 1.0196 1.4046 1.3396 1.4817 1.4335 1.4082 1.418 1.4118 1.447 1.5174 1.4096 1.5175 1.0944 1.4953 1.1066 1.1039 1.099 1.1055 1.1026 1.1067 -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 = 0.0001|-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 9 9 15 10 4 4 5 6 6 10 7 7 9 12 12 13 8 8 10 11 11 14 9 9 13 6 6 7 11 11 11 21 21 22 13 13 13 24 24 25 1 1 1 2 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 20 20 15 5 12 12 10 14 14 9 12 12 13 16 16 10 11 11 14 17 17 13 19 19 7 18 18 21 22 23 22 23 23 24 25 26 25 26 26 2 3 15 3 15 15 106.6233 127.8029 125.571 104.0421 124.7048 117.6243 117.6709 104.7572 132.9299 122.308 110.9154 130.8233 118.2324 118.6954 122.1752 119.125 117.8739 120.9251 121.2009 121.3116 119.5947 119.0936 118.2478 121.7703 119.9818 113.6603 121.4005 124.9392 110.5724 110.7381 112.8057 107.3383 106.7473 108.4072 111.5748 111.1745 111.5904 107.8975 106.7584 107.622 106.8813 106.8382 113.2407 106.7921 113.3326 109.3624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 20 20 9 9 20 20 15 15 10 10 4 4 5 5 6 6 14 14 6 6 10 10 7 7 9 9 13 13 16 16 12 12 16 16 12 12 12 13 13 13 11 11 17 17 11 11 11 14 14 14 6 6 6 7 7 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 9 9 9 9 15 15 15 15 10 10 15 15 12 12 12 12 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 10 14 10 14 7 18 7 18 9 12 6 18 10 11 10 11 7 12 7 12 13 19 13 19 8 11 8 11 8 10 8 10 14 17 14 17 21 22 23 21 22 23 9 19 9 19 24 25 26 24 25 26 1 2 3 1 2 -0.3575 178.8178 -179.7773 -0.602 0.1889 -179.8555 179.6253 -0.419 -0.3104 -178.2811 0.0745 -179.8793 126.1264 -53.9878 -53.8201 126.0657 0.4242 178.6813 -178.8614 -0.6043 -178.8493 1.1277 0.2071 -179.8159 -1.8335 178.2811 -179.6819 0.4327 -179.772 0.11 -0.5432 179.3387 -0.5246 179.5534 -179.7773 0.3007 106.9239 -134.229 -12.5282 -73.8506 44.9965 166.6973 0.3651 -179.6122 -179.7124 0.3102 54.4274 174.9291 -64.909 -125.4964 -4.9947 115.1672 119.7061 -118.3278 0.6894 -60.3435 61.6226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.12110959999984 AuxInfo=1/0/N:17,16,14,13,11,9,10,12,15,18,1,2,3,6,7,8,4,5/E:(11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26FFFO1O1NN2NC3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;s4s5;s6;s7s9;;s8s10s11;s11;s9s13;s6s7;s11;s13;s1s2s3s15;s14;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.174209 0.000000 2.180445 2.180244 0.000000 6.725332 7.577600 7.555310 0.000000 4.673975 5.837912 5.820224 2.199430 0.000000 3.645981 2.982321 2.963274 5.747877 4.659933 0.000000 2.807363 3.443307 3.426046 4.230445 2.614570 2.222585 0.000000 5.500605 6.339308 6.318500 1.254772 1.254977 4.603184 2.977397 0.000000 4.569908 4.206649 4.185439 4.713621 4.092640 1.371341 2.278912 3.700788 0.000000 4.140057 4.381728 4.361116 3.566141 2.701287 2.183496 1.375994 2.429375 1.392135 0.000000 6.538179 6.665658 6.643382 2.782199 3.594459 4.094156 3.737566 2.474690 2.751917 2.411134 0.000000 5.315924 5.729898 5.708860 2.302445 2.302423 3.517811 2.520577 1.418396 2.412297 1.405084 1.400526 0.000000 6.802269 6.533906 6.511473 4.177407 4.737118 3.716370 4.150634 3.748530 2.379054 2.790792 1.396825 2.434802 0.000000 5.957653 5.417685 5.396112 5.007493 4.970751 2.530241 3.608746 4.262120 1.395264 2.453337 2.436255 2.844133 1.398793 0.000000 2.372989 2.373864 2.356873 5.468718 3.927080 1.367138 1.314203 4.228851 2.212341 2.135282 4.495685 3.516772 4.521690 3.589886 0.000000 7.821273 8.090087 8.066912 2.514814 4.164560 5.590180 5.020761 2.910018 4.250596 3.787131 1.498764 2.505839 2.500882 3.798605 5.915214 0.000000 8.262643 7.851052 7.828569 5.144879 6.084220 5.003198 5.644244 4.988081 3.747845 4.286939 2.513471 3.805971 1.496167 2.483790 5.945261 2.894884 0.000000 1.365876 1.365787 1.364593 6.716062 4.912634 2.477653 2.493999 5.461318 3.618897 3.580957 5.964896 4.927468 5.971385 4.949074 1.474649 7.368082 7.366647 0.000000 6.503271 5.662826 5.642533 6.076017 6.026655 2.877796 4.441035 5.346370 2.163774 3.430945 3.429396 3.928600 2.180018 1.084610 4.148633 4.679880 2.713275 5.351581 0.000000 4.091854 2.969671 2.953969 6.718526 5.669824 1.011513 3.189831 5.596612 2.129107 3.168468 4.868878 4.455068 4.254898 2.912038 2.127884 6.364405 5.364785 2.767480 2.878900 0.000000 8.025423 8.537714 8.278775 2.327296 4.127726 6.049337 5.282024 2.929498 4.760405 4.157075 2.152911 2.843422 3.211177 4.430732 6.256785 1.095622 3.612232 7.671918 5.329450 6.860412 0.000000 8.709291 8.805598 8.782889 3.571811 5.248175 6.161997 5.902864 3.995455 4.791385 4.593942 2.183818 3.442134 2.637183 4.034803 6.672353 1.092849 2.414274 8.144312 4.729679 6.826538 1.725300 0.000000 8.024149 8.304451 8.516594 2.325304 4.124110 6.051513 5.281179 2.926698 4.762619 4.156968 2.152965 2.841392 3.214634 4.434500 6.257457 1.095620 3.617019 7.672164 5.334184 6.863364 1.817110 1.724628 0.000000 8.797883 8.571333 8.316743 5.212193 6.350469 5.647072 6.143478 5.208965 4.381123 4.790365 2.840565 4.162028 2.146575 3.202986 6.525486 2.876195 1.094978 7.953331 3.457417 6.038904 3.301905 2.233742 3.768247 0.000000 8.521956 7.870194 7.848534 6.151714 6.890056 5.035621 6.081907 5.873213 3.954598 4.792804 3.426132 4.587636 2.153259 2.564549 6.154205 3.981553 1.096173 7.493783 2.327249 5.189399 4.674845 3.492435 4.680301 1.756402 0.000000 8.797269 8.340424 8.549840 5.215275 6.351365 5.647024 6.143346 5.210471 4.381071 4.790258 2.840439 4.161901 2.146527 3.203013 6.525431 2.877911 1.095034 7.952969 3.457502 6.038834 3.766619 2.233166 3.309502 1.797301 1.756397 0.000000 0.7760404 0.2596112 0.2020691 -14.20796 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125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V -24.32383 -24.32377 -24.31305 -18.78185 -18.78034 -14.20796 -14.09684 -14.02518 -10.17589 -10.01107 -9.98268 -9.97744 -9.96599 -9.95358 -9.95065 -9.94975 -9.91488 -9.89843 -1.24096 -1.14911 -1.14076 -1.13614 -1.00756 -0.96528 -0.86452 -0.84164 -0.77167 -0.76661 -0.71095 -0.68717 -0.65045 -0.63923 -0.60993 -0.59511 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-0.00985 -0.02928 -0.00068 -0.12953 0.02141 0.00305 0.01754 -0.03783 -0.00494 0.00124 0.02225 -0.01401 -0.00939 -0.00222 0.00287 0.00971 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13100 0.86122 1.03336 0.89898 1.38697 1.12730 1.41251 0.46145 0.30344 0.49199 1.13098 0.86126 1.02950 0.90415 1.35013 1.36005 1.22239 0.44463 0.46466 0.36573 1.13098 0.86126 1.02947 0.90378 1.35757 1.35832 1.21730 0.44815 0.46435 0.36203 1.13265 0.85890 0.98242 0.92267 0.96977 1.31539 1.04678 0.18299 0.40746 0.37689 1.13271 0.85881 0.99054 0.92238 1.06753 1.21646 1.02755 0.23823 0.34594 0.35291 1.15908 0.83107 0.83342 0.71230 0.99610 1.01008 1.14889 0.10808 0.15822 0.44670 1.15977 0.83019 0.89393 0.74938 0.90662 1.16478 0.85780 -0.12290 0.21327 0.25593 1.15951 0.83051 0.89526 0.59081 0.96565 1.01990 0.99091 0.04023 0.18554 0.31027 1.17422 0.81385 0.76411 0.24184 0.84288 0.96046 0.84570 -0.06978 -0.13544 0.19381 1.17418 0.81380 0.75915 0.38669 0.90751 0.90813 0.84910 -0.07190 0.25124 0.22308 1.17433 0.81377 0.75818 0.39478 0.92566 0.92716 0.75683 -0.07538 -0.06106 0.18335 1.17421 0.81373 0.75749 0.37361 0.95842 0.81349 0.86534 -0.07823 -0.03710 0.20341 1.17434 0.81385 0.75668 0.38939 0.92010 0.92075 0.76802 -0.13803 -0.28441 0.21055 1.17430 0.81399 0.74791 0.55944 0.91755 0.94558 0.78325 0.24995 0.23250 0.23559 1.17417 0.81413 0.77493 0.25697 0.91446 0.83682 0.88732 -0.07241 0.18149 0.21090 1.17413 0.81423 0.72367 0.72208 0.86702 0.95077 0.94041 0.16119 0.21102 0.26339 1.17413 0.81425 0.72347 0.72717 0.91181 0.91066 0.93592 0.20262 0.23626 0.22070 1.17465 0.81377 0.81257 0.31355 0.92073 0.72583 0.72097 0.11813 0.07858 0.06739 0.51792 0.22090 0.48928 0.17654 0.50806 0.22770 0.52008 0.23375 0.50810 0.22780 0.51141 0.24226 0.51621 0.24531 0.51139 0.24233 -2.8466 8.9355 -0.0083 9.3780 -103.5141 -105.5926 -101.5236 -3.5140 0.0125 0.0092 0.0293 -2.0492 2.0199 -3.5140 0.0125 0.0092 -28.7625 67.3557 -0.0134 32.2219 33.8727 0.0010 6.1595 -13.7225 -0.0265 -0.0869 -4340.7982 -1546.8298 -176.0602 -52.2105 0.7856 -23.9695 0.2452 -0.2018 -0.0120 -988.3698 -741.7155 -282.0504 0.1162 0.2317 15.4399 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 0 251.12110959999984 AuxInfo=1/0/N:17,16,14,13,11,9,10,12,15,18,1,2,3,6,7,8,4,5/E:(11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26FFFO1O1NN2NC3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;s4s5;s6;s7s9;;s8s10s11;s11;s9s13;s6s7;s11;s13;s1s2s3s15;s14;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259265 0.000000 2.278612 2.277759 0.000000 6.602775 6.941128 7.634255 0.000000 5.801182 5.454590 6.659716 2.284280 0.000000 3.512952 3.504707 2.702551 5.666043 5.014535 0.000000 3.067560 3.078126 3.672175 4.033404 3.075750 2.291391 0.000000 5.871177 5.896030 6.691251 1.293260 1.285460 4.717631 3.039215 0.000000 4.526740 4.524810 4.082096 4.696080 4.317066 1.397937 2.337816 3.794297 0.000000 4.280617 4.284281 4.493051 3.479772 2.949367 2.242793 1.404572 2.484081 1.433520 0.000000 6.680583 6.702731 6.785289 3.004363 3.499904 4.195514 3.816233 2.517614 2.828037 2.465339 0.000000 5.524599 5.543596 5.909606 2.375887 2.369968 3.580302 2.566634 1.481672 2.447222 1.418006 1.411754 0.000000 6.810505 6.824259 6.483001 4.380110 4.714950 3.781058 4.229419 3.831230 2.418428 2.841662 1.446962 2.459353 0.000000 5.871698 5.875853 5.245345 5.079684 5.055366 2.572711 3.671991 4.338904 1.408197 2.489145 2.490081 2.857587 1.409568 0.000000 2.423594 2.424694 2.388053 5.284488 4.370061 1.397581 1.339609 4.309723 2.241718 2.163434 4.577251 3.561686 4.585628 3.635633 0.000000 8.034536 8.060675 8.279778 2.991974 3.971253 5.711636 5.127559 2.981284 4.344733 3.868366 1.517378 2.564554 2.556050 3.861962 6.022964 0.000000 8.248008 8.261989 7.768968 5.436311 6.001808 5.088016 5.745005 5.079845 3.808523 4.359098 2.562254 3.847571 1.517462 2.523820 6.032671 2.934925 0.000000 1.406453 1.406237 1.431055 6.482729 5.413101 2.523263 2.514943 5.543719 3.671696 3.624234 6.064280 4.987430 6.059152 5.023302 1.495314 7.492205 7.479977 0.000000 6.359555 6.359336 5.397237 6.150549 6.126966 2.938111 4.529079 5.433335 2.191738 3.486284 3.479429 3.951970 2.174051 1.094434 4.222336 4.729643 2.720728 5.460256 0.000000 3.819810 3.808795 2.428218 6.651955 6.020989 1.019577 3.258931 5.723703 2.177392 3.241418 4.995754 4.533292 4.347488 2.990538 2.156519 6.508352 5.480809 2.805611 2.982503 0.000000 8.425482 8.713524 8.763641 3.244055 4.723332 6.197577 5.693823 3.584705 4.842942 4.448633 2.169609 3.207362 2.959285 4.267611 6.552718 1.106643 3.076323 8.011903 5.049085 6.953578 0.000000 8.814283 8.649686 8.838615 4.011746 4.688562 6.211955 5.860102 3.872784 4.828488 4.553111 2.169632 3.360137 2.764644 4.128003 6.660353 1.103907 2.687795 8.141333 4.846662 6.928756 1.780839 0.000000 8.149861 8.115584 8.613572 2.403950 3.402404 6.188627 5.201871 2.546831 4.897056 4.122014 2.191548 2.711901 3.482260 4.670262 6.268242 1.098971 4.011936 7.676995 5.622532 7.070628 1.770106 1.786758 0.000000 8.729350 8.960053 8.454310 5.350121 6.321494 5.784568 6.259228 5.259794 4.485368 4.876653 2.845512 4.186381 2.181373 3.294393 6.648450 2.822352 1.105453 8.104789 3.541286 6.218549 2.562410 2.681323 3.910944 0.000000 8.428122 8.460537 7.698713 6.388285 6.859823 5.118607 6.187874 5.971422 4.014619 4.869968 3.483625 4.631956 2.174165 2.610900 6.245101 4.026675 1.102558 7.613987 2.340392 5.306992 4.111274 3.769072 5.101654 1.785157 0.000000 8.927452 8.704986 8.398987 5.740093 6.123643 5.727819 6.255243 5.331769 4.440592 4.871867 2.917155 4.230773 2.182527 3.235223 6.616843 2.961755 1.106710 8.068748 3.445659 6.143946 3.307831 2.320613 3.945052 1.775484 1.783044 0.000000 0.7156734 0.2516222 0.1977211 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6792 LenP2D= 22677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.51D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -998.404506260050 -998.559731039008 -0.155224778959 -998.775228121805 -0.215497082797 -997.804404817167 0.970823304639 -998.738566590825 -0.934161773659 -998.854220627769 -0.115654036944 -998.857039378881 -0.002818751112 -998.857538636324 -0.000499257443 -998.857566896280 -0.000028259956 -998.857582876328 -0.000015980048 -998.857584838924 -0.000001962596 -998.857591512502 -0.000006673578 -998.857591098512 0.000000413990 -998.857591494647 -0.000000396135 -998.857591799641 -0.000000304994 -998.857591816531 -0.000000016890 -998.857591817148 -0.000000000617 -998.857591817221 -0.000000000074 -998.857591817225 -0.000000000004 -998.857591817220 0.000000000005 -998.857591817 20 9.962019244838e+02 -5.064196413569e+03 1.710175799453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11993575e+00 3.51551399e+00 -3.25485106e-03 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 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.001679007 -0.032712250 0.000498052 0.013634593 0.025652069 -0.037953898 0.015298635 0.025250767 0.039183632 -0.049272331 -0.025487753 0.000234104 0.036204960 -0.026631775 -0.000037528 0.014784986 0.032264428 0.000029887 0.011506083 -0.031564178 -0.000172296 0.007038328 0.000533403 -0.000231600 -0.004894349 0.022602408 -0.000016240 -0.010695620 -0.023680673 0.000005450 -0.019067973 -0.025536169 0.000120514 0.008170494 0.024119854 0.000195257 0.007703551 0.028993328 -0.000060947 0.004170646 -0.000078847 -0.000016190 0.006010094 0.001707074 -0.001487697 -0.018707065 0.011739556 -0.000240707 -0.000652481 0.009454320 -0.000016684 -0.013284124 -0.022678772 -0.000236297 -0.001883995 0.006810393 0.000019998 0.003750851 0.006679679 0.000035561 -0.000145511 -0.010400079 -0.002359317 0.000739113 0.011560370 0.000016536 -0.000128597 -0.010418502 0.002461772 -0.007417966 -0.001245480 0.002149087 0.002861178 0.004306282 0.000009224 -0.007402507 -0.001239453 -0.002129673 0.049272331 0.015616232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.890708238846 -998.890721093541 -0.000012854695 -998.890716475361 0.000004618180 -998.890721004102 -0.000004528741 -998.890721265760 -0.000000261658 -998.890721271359 -0.000000005600 -998.890721272338 -0.000000000978 -998.890721272349 -0.000000000011 -998.890721272379 -0.000000000030 -998.890721272 9 9.946071633347e+02 -5.000978967849e+03 1.679503581540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -24.328621 -24.321476 -24.321227 -18.807458 -18.805769 -14.215234 -14.100990 -14.037882 -10.181541 -10.020247 -9.989767 -9.986293 -9.975387 -9.960241 -9.956875 -9.949772 -9.921054 -9.913955 -1.209627 -1.134048 -1.130769 -1.114907 -0.987507 -0.959241 -0.857807 -0.828793 -0.759388 -0.757299 -0.707166 -0.681618 -0.646229 -0.636401 -0.603827 -0.589081 -0.570980 -0.537535 -0.536924 -0.531099 -0.502706 -0.486435 -0.475831 -0.471406 -0.454067 -0.438987 -0.432997 -0.419891 -0.412058 -0.408999 -0.406339 -0.386992 -0.380966 -0.379529 -0.376783 -0.370272 -0.368605 -0.362020 -0.352965 -0.349768 -0.331212 -0.315018 -0.274125 -0.265966 -0.257102 -0.250598 -0.243552 -0.231373 -0.137146 -0.100304 -0.056606 -0.043396 -0.010364 0.024579 0.033640 0.049912 0.062239 0.067919 0.077345 0.081341 0.095997 0.108282 0.117936 0.119797 0.125869 0.142023 0.144372 0.157566 0.167139 0.173582 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0.20401 1.17431 0.81404 0.74524 0.56927 0.90523 0.93715 0.79525 0.22372 0.22124 0.24430 1.17426 0.81420 0.77371 0.27896 0.89239 0.82128 0.88461 -0.10196 0.14078 0.21866 1.17416 0.81430 0.72095 0.74403 0.86372 0.94848 0.92991 0.15509 0.22138 0.22774 1.17417 0.81430 0.72177 0.74602 0.90306 0.90638 0.92796 0.19300 0.21100 0.22964 1.17484 0.81373 0.80608 0.39560 0.89418 0.68931 0.70879 0.11056 0.07870 0.06716 0.51346 0.23327 0.48122 0.17261 0.50489 0.24464 0.50935 0.26671 0.50899 0.23131 0.50751 0.25349 0.51214 0.25056 0.50685 0.25289 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 F F F O O N N N C C C C C C C C C C H H H H H H H H -0.130901 -0.130031 -0.171175 -0.189009 -0.156865 -0.445557 0.040013 0.001187 0.356502 -0.151789 0.202195 0.153913 0.464046 -0.629754 0.103103 -0.799750 -0.827303 0.261051 0.253278 0.346168 0.250475 0.223938 0.259700 0.239006 0.237292 0.240266 0.00000 -1.30012529e+00 3.32761261e+00 2.57404767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3046 8.4579 0.6543 9.1041 -99.6555 -104.1406 -106.0132 -3.5265 1.9655 -0.1508 3.6143 -0.8708 -2.7434 -3.5265 1.9655 -0.1508 -58.6322 60.0311 11.0254 27.5453 28.3164 -2.6016 11.2934 -0.6082 9.6312 -3.8442 -4351.3064 -1566.7877 -255.2815 -28.8221 -1.4752 -32.0238 -60.1938 -14.7257 -68.4996 -990.6870 -773.7214 -326.0636 -3.6023 6.8553 9.5934 0 -998.8907213 6.054E-9 2.667E-5 2.6871296,-0.6474499,-2.0396798,-2.6218615,1.46132,-0.1120808 C01 [X(C10H8F3N3O2)] -1.3001253 3.3276126 0.2574048 @ 0.000009853 0.000007010 -0.000007171 0.000003660 0.000021278 0.000021468 0.000026649 0.000039526 0.000003111 0.000007359 0.000000431 -0.000009387 0.000031465 -0.000034111 -0.000048662 -0.000054171 0.000035818 0.000075994 0.000020845 0.000005694 0.000005058 -0.000053162 0.000025055 0.000052323 -0.000008272 0.000033984 -0.000046353 -0.000006001 -0.000049208 0.000009208 -0.000011001 -0.000043615 0.000038504 0.000011189 0.000041399 -0.000011852 -0.000025527 0.000018467 -0.000006487 -0.000016904 -0.000001717 -0.000009777 0.000018206 0.000006411 -0.000040556 0.000039295 0.000046382 0.000016025 0.000006730 -0.000021276 0.000028624 -0.000002522 -0.000069493 -0.000006001 0.000005613 0.000000853 0.000012752 0.000020050 -0.000006241 -0.000026127 -0.000002327 -0.000016432 -0.000013259 -0.000005131 0.000015718 -0.000008759 -0.000001495 -0.000056455 -0.000009544 -0.000002093 0.000001404 -0.000008152 -0.000001944 -0.000005268 0.000000737 -0.000010365 0.000004388 -0.000011719 251.12110959999984 AuxInfo=1/0/N:17,16,14,13,11,9,10,12,15,18,1,2,3,6,7,8,4,5/E:(11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26FFFO1O1NN2NC3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;s4s5;s6;s7s9;;s8s10s11;s11;s9s13;s6s7;s11;s13;s1s2s3s15;s14;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000055960 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H8F3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.12110959999984 0 1 AuxInfo=1/0/N:17,16,14,13,11,9,10,12,15,18,1,2,3,6,7,8,4,5/E:(11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26FFFO1O1NN2NC3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;s4s5;s6;s7s9;;s8s10s11;s11;s9s13;s6s7;s11;s13;s1s2s3s15;s14;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1415.inp" -scrdir="/scratch/" chk=000055960-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 000055960 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 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000121 0.000042 0.094327 0.020230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.655818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.9774827758 196 464 196 66 66 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 26 26 26 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 0 251.12110959999984 AuxInfo=1/0/N:17,16,14,13,11,9,10,12,15,18,1,2,3,6,7,8,4,5/E:(11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26FFFO1O1NN2NC3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;s4s5;s6;s7s9;;s8s10s11;s11;s9s13;s6s7;s11;s13;s1s2s3s15;s14;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259266 0.000000 2.278612 2.277759 0.000000 6.602774 6.941128 7.634255 0.000000 5.801182 5.454591 6.659716 2.284280 0.000000 3.512952 3.504706 2.702550 5.666043 5.014535 0.000000 3.067560 3.078126 3.672175 4.033404 3.075750 2.291391 0.000000 5.871177 5.896030 6.691251 1.293260 1.285460 4.717631 3.039215 0.000000 4.526741 4.524810 4.082097 4.696079 4.317066 1.397937 2.337817 3.794297 0.000000 4.280618 4.284282 4.493052 3.479771 2.949366 2.242794 1.404572 2.484080 1.433520 0.000000 6.680583 6.702731 6.785290 3.004363 3.499904 4.195514 3.816234 2.517614 2.828037 2.465339 0.000000 5.524599 5.543596 5.909606 2.375887 2.369968 3.580303 2.566634 1.481672 2.447222 1.418006 1.411754 0.000000 6.810506 6.824259 6.483001 4.380110 4.714950 3.781058 4.229419 3.831230 2.418428 2.841662 1.446962 2.459353 0.000000 5.871698 5.875853 5.245345 5.079683 5.055366 2.572712 3.671991 4.338904 1.408197 2.489146 2.490081 2.857587 1.409568 0.000000 2.423594 2.424695 2.388053 5.284488 4.370062 1.397580 1.339610 4.309723 2.241718 2.163434 4.577250 3.561686 4.585627 3.635632 0.000000 8.034536 8.060675 8.279778 2.991974 3.971252 5.711636 5.127559 2.981284 4.344732 3.868365 1.517378 2.564553 2.556050 3.861962 6.022964 0.000000 8.248009 8.261989 7.768968 5.436311 6.001808 5.088017 5.745005 5.079844 3.808522 4.359098 2.562254 3.847571 1.517462 2.523820 6.032671 2.934925 0.000000 1.406453 1.406237 1.431055 6.482729 5.413100 2.523263 2.514942 5.543719 3.671696 3.624234 6.064281 4.987430 6.059152 5.023302 1.495314 7.492205 7.479977 0.000000 6.359555 6.359337 5.397237 6.150549 6.126967 2.938112 4.529080 5.433335 2.191738 3.486285 3.479429 3.951970 2.174052 1.094435 4.222336 4.729643 2.720728 5.460256 0.000000 3.819810 3.808795 2.428219 6.651954 6.020989 1.019576 3.258931 5.723702 2.177392 3.241418 4.995754 4.533292 4.347488 2.990538 2.156519 6.508352 5.480809 2.805611 2.982503 0.000000 8.425483 8.713525 8.763641 3.244055 4.723332 6.197577 5.693824 3.584705 4.842941 4.448632 2.169609 3.207362 2.959285 4.267610 6.552718 1.106643 3.076322 8.011903 5.049085 6.953578 0.000000 8.814284 8.649686 8.838616 4.011746 4.688562 6.211956 5.860102 3.872784 4.828488 4.553111 2.169632 3.360137 2.764644 4.128003 6.660352 1.103907 2.687795 8.141333 4.846662 6.928756 1.780839 0.000000 8.149860 8.115584 8.613572 2.403949 3.402403 6.188627 5.201871 2.546831 4.897056 4.122013 2.191548 2.711900 3.482261 4.670262 6.268241 1.098971 4.011937 7.676994 5.622532 7.070628 1.770106 1.786758 0.000000 8.729350 8.960053 8.454311 5.350121 6.321494 5.784569 6.259229 5.259793 4.485368 4.876653 2.845512 4.186381 2.181373 3.294393 6.648449 2.822352 1.105453 8.104789 3.541286 6.218548 2.562410 2.681323 3.910944 0.000000 8.428122 8.460537 7.698713 6.388284 6.859823 5.118607 6.187874 5.971421 4.014618 4.869968 3.483625 4.631956 2.174165 2.610900 6.245100 4.026675 1.102557 7.613986 2.340391 5.306991 4.111274 3.769072 5.101654 1.785157 0.000000 8.927453 8.704986 8.398988 5.740093 6.123644 5.727819 6.255244 5.331769 4.440592 4.871867 2.917155 4.230773 2.182527 3.235224 6.616843 2.961756 1.106710 8.068748 3.445659 6.143946 3.307831 2.320613 3.945053 1.775484 1.783043 0.000000 C10H8F3N3O2 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 0 251.12110959999984 AuxInfo=1/0/N:17,16,14,13,11,9,10,12,15,18,1,2,3,6,7,8,4,5/E:(11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26FFFO1O1NN2NC3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;s4s5;s6;s7s9;;s8s10s11;s11;s9s13;s6s7;s11;s13;s1s2s3s15;s14;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7156734 0.2516221 0.1977211 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= 7750 NPrTT= 40872 LenC2= 6792 LenP2D= 22677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.51D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -998.426581143873 -998.581578305483 -0.154997161610 -998.846264193187 -0.264685887705 -998.868967231824 -0.022703038636 -998.871625415242 -0.002658183418 -998.886195111669 -0.014569696428 -998.890518178052 -0.004323066382 -998.890690876900 -0.000172698848 -998.890710793459 -0.000019916559 -998.890713756366 -0.000002962907 -998.890711263546 0.000002492819 -998.890711361299 -0.000000097752 -998.890711491363 -0.000000130064 -998.890711597389 -0.000000106026 -998.890711601479 -0.000000004090 -998.890711605505 -0.000000004026 -998.890711605817 -0.000000000312 -998.890711605839 -0.000000000022 -998.890711605855 -0.000000000016 -998.890711606 19 9.946072232147e+02 -5.000978931875e+03 1.679503514279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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=190201012. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.06D-14 1.23D-09 XBig12= 5.09D+02 1.32D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.06D-14 1.23D-09 XBig12= 3.62D+02 5.95D+00. 78 vectors produced by pass 2 Test12= 1.06D-14 1.23D-09 XBig12= 9.39D-01 1.17D-01. 78 vectors produced by pass 3 Test12= 1.06D-14 1.23D-09 XBig12= 1.09D-03 3.47D-03. 66 vectors produced by pass 4 Test12= 1.06D-14 1.23D-09 XBig12= 2.66D-07 4.34D-05. 20 vectors produced by pass 5 Test12= 1.06D-14 1.23D-09 XBig12= 2.99D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.23D-09 XBig12= 7.79D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.934 -5.950 152.787 6.284 -0.322 79.866 395.717 -9.531 323.795 46.315 -5.381 179.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1473.300S 2017-05-24T21:16:24.000+02:00 -24.32863 -24.32147 -24.32122 -18.80745 -18.80576 -14.21523 -14.10099 -14.03788 -10.18154 -10.02025 -9.98977 -9.98630 -9.97539 -9.96024 -9.95687 -9.94977 -9.92106 -9.91396 -1.20963 -1.13405 -1.13077 -1.11490 -0.98751 -0.95924 -0.85781 -0.82879 -0.75939 -0.75730 -0.70717 -0.68162 -0.64623 -0.63640 -0.60383 -0.58908 -0.57098 -0.53754 -0.53692 -0.53110 -0.50270 -0.48644 -0.47583 -0.47141 -0.45407 -0.43899 -0.43300 -0.41989 -0.41206 -0.40901 -0.40634 -0.38699 -0.38097 -0.37953 -0.37678 -0.37027 -0.36861 -0.36202 -0.35296 -0.34977 -0.33121 -0.31502 -0.27412 -0.26596 -0.25710 -0.25060 -0.24355 -0.23137 -0.13714 -0.10030 -0.05661 -0.04340 -0.01037 0.02458 0.03364 0.04991 0.06224 0.06791 0.07734 0.08134 0.09599 0.10828 0.11793 0.11980 0.12587 0.14201 0.14438 0.15756 0.16713 0.17358 0.18534 0.19355 0.19986 0.21596 0.22169 0.22569 0.23793 0.24637 0.25859 0.26579 0.26866 0.28054 0.29106 0.29646 0.31722 0.32100 0.33083 0.33251 0.34131 0.34445 0.35354 0.36760 0.37552 0.38282 0.39133 0.39560 0.41019 0.41273 0.42678 0.43478 0.43799 0.46222 0.46914 0.50300 0.50889 0.53287 0.54636 0.55103 0.55645 0.58715 0.59198 0.61044 0.61536 0.63962 0.64613 0.68519 0.68819 0.70275 0.73037 0.74950 0.75526 0.75704 0.77155 0.80128 0.81737 0.82994 0.84471 0.84749 0.87106 0.88930 0.89462 0.91475 0.93564 0.94744 0.96237 1.00451 1.00789 1.02403 1.05168 1.07056 1.07717 1.07836 1.10251 1.11961 1.13722 1.15309 1.15663 1.19722 1.19890 1.25277 1.30543 1.36121 1.36727 1.42504 1.47586 1.59388 1.70794 1.77956 1.81850 2.18071 22.22819 22.35859 22.47095 22.54325 22.55842 22.60090 22.62448 22.65157 22.67240 22.77673 31.32584 31.44202 31.52450 41.45812 41.53054 52.89031 52.89896 53.04362 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 F F F O O N N N C C C C C C C C C C H H H H H H H H -0.130888 -0.130018 -0.171169 -0.189013 -0.156873 -0.445510 0.040027 0.001178 0.356458 -0.151699 0.202247 0.153894 0.463956 -0.629768 0.103017 -0.799681 -0.827247 0.261036 0.253290 0.346158 0.250451 0.223930 0.259696 0.238983 0.237288 0.240257 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 16 17 18 F F F O O N N N C C C C C C C C C C -0.130888 -0.130018 -0.171169 -0.189013 -0.156873 -0.099352 0.040027 0.001178 0.356458 -0.151699 0.202247 0.153894 0.463956 -0.376478 0.103017 -0.065604 -0.110718 0.261036 0.00000 1.30691882e+00 -3.33462447e+00 -4.82740770e-02 2.02933571e+02 -5.94981828e+00 1.52787030e+02 6.28404593e+00 -3.21761736e-01 7.98662543e+01 -9.9685 -7.6285 -3.4399 -0.0008 0.0004 0.0011 16.1540 40.7582 60.3805 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 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