Gaussian 09 GINC-KIMIK2125 CBGUSER 000092224 EM64L-G09RevD.01 20-Jun-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 162.12379999999996 0 1 AuxInfo=1/0/N:9,10,12,11,7,8,4,5,13,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s2;s2;s6;s11;s1s12;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17119.inp" -scrdir="/scratch/" chk=000092224.chk nprocshared=8 mem=31GB #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 000092224 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 16 14 12 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 14.0030740 12.0000000 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 2 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 3 9 10 4 5 7 14 8 15 7 8 11 16 17 18 19 20 21 22 23 12 24 13 25 26 1.2253 1.4104 1.4493 1.4495 1.3949 1.3949 1.3948 1.0864 1.3948 1.0864 1.3949 1.395 1.4544 1.0862 1.0873 1.0959 1.0959 1.0951 1.095 1.0959 1.0959 1.3503 1.0883 1.4767 1.0829 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 4 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 2 2 2 18 18 19 2 2 2 21 21 22 6 6 12 11 11 13 1 1 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 4 5 5 7 14 14 8 15 15 8 11 11 6 16 16 6 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 12 26 26 120.4206 120.4158 119.1604 120.0135 119.9949 119.9915 120.0015 121.805 118.1865 120.0132 121.8624 118.1198 119.9943 119.9817 120.0239 120.0071 117.4959 122.484 119.9923 118.9695 121.0377 111.4754 111.1594 110.7608 106.6875 109.1314 107.4555 110.7663 111.4985 111.1145 109.1528 107.4891 106.6487 125.4166 115.5127 119.0657 119.4021 124.0574 116.5324 121.9102 121.8032 116.2865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 5 5 2 2 4 4 3 3 14 14 3 3 15 15 8 8 11 11 7 7 11 11 7 7 8 8 6 6 24 24 11 11 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 4 5 4 5 18 19 20 18 19 20 21 22 23 21 22 23 7 14 7 14 8 15 8 15 6 16 6 16 6 17 6 17 4 16 4 16 5 17 5 17 12 24 12 24 13 25 13 25 1 26 1 26 30.007 -149.9155 -150.6463 29.4313 42.2528 161.1446 -79.4679 -137.1021 -18.2103 101.1772 -79.6059 42.1619 160.9902 99.7491 -138.4831 -19.6548 -179.9232 1.0615 -0.0008 -179.0161 179.9344 0.7213 0.012 -179.2012 -0.0141 -178.7348 179.0365 0.3158 -0.0083 -179.769 179.234 -0.5267 0.0178 178.6725 -179.9823 -1.3276 -0.0066 179.749 179.9935 -0.2509 -20.0017 160.8218 159.9982 -19.1783 -179.5457 -0.6172 -0.396 178.5325 -179.9831 -0.0765 1.0091 -179.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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= 5460 NPrTT= 27807 LenC2= 4937 LenP2D= 16885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.61D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00671 0.01039 0.01076 0.01162 0.01743 0.01896 0.01960 0.01969 0.02063 0.02081 0.02149 0.02156 0.02157 0.02157 0.02165 0.02256 0.02713 0.07053 0.07254 0.07295 0.07529 0.07542 0.15537 0.15764 0.15990 0.15996 0.16000 0.16000 0.16000 0.16004 0.16010 0.16023 0.16109 0.16178 0.16292 0.21925 0.21994 0.22074 0.22622 0.22756 0.23946 0.24494 0.25006 0.25121 0.25907 0.33101 0.33908 0.34125 0.34135 0.34141 0.34185 0.34239 0.34604 0.35055 0.35141 0.35244 0.35266 0.35413 0.35619 0.37565 0.38332 0.39555 0.42086 0.42130 0.44549 0.46479 0.46561 0.48756 0.54165 0.56171 0.89306 RFO step: Lambda=-1.29711391D-07. 1 2 3 0.00137165 0.00000111 0.00000000 0.00000089 0.00000031 0.00000031 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 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 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 2.39663 2.63237 2.77882 2.77809 2.71593 2.71041 2.64342 2.06608 2.64734 2.06565 2.69964 2.69657 2.75186 2.07050 2.07411 2.09421 2.08041 2.09478 2.09484 2.09458 2.08032 2.60675 2.08409 2.76143 2.07244 2.12218 2.09901 2.09570 2.08847 2.11537 2.11773 2.05009 2.11270 2.09660 2.07388 2.10543 2.10116 2.07660 2.04022 2.15612 2.08685 2.12518 2.07120 2.08680 2.13276 2.07559 2.07483 1.94945 1.90946 1.95097 1.88261 1.88594 1.88298 1.94971 1.94867 1.91015 1.88555 1.88355 1.88389 2.23727 2.01282 2.03310 2.10826 2.13995 2.03497 2.18169 2.10184 1.99965 0.00365 -3.13765 -3.13290 0.00899 1.04963 3.13274 -1.06592 -2.09699 -0.01388 2.07064 -1.06495 1.04867 3.13334 2.08166 -2.08790 -0.00324 -3.14129 0.00125 0.00002 -3.14063 3.14104 0.00087 -0.00027 -3.14044 0.00026 -3.14125 3.14092 -0.00059 0.00025 -3.14096 3.14044 -0.00077 -0.00028 3.14123 3.14098 -0.00069 0.00003 3.14124 -3.14125 -0.00004 0.00070 -3.14081 -3.14123 0.00044 3.14152 0.00024 -0.00015 -3.14144 -3.14136 0.00023 -0.00006 3.14153 0.00000 -0.00005 0.00007 0.00009 -0.00004 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00008 -0.00011 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00012 0.00017 0.00016 -0.00001 -0.00009 0.00002 0.00002 0.00003 0.00006 -0.00003 0.00006 -0.00017 0.00002 0.00000 -0.00002 -0.00001 -0.00013 -0.00013 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00012 0.00037 0.00021 -0.00058 0.00003 -0.00001 -0.00002 0.00006 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 -0.00005 0.00000 0.00005 -0.00002 -0.00011 0.00013 0.00004 -0.00007 0.00003 -0.00012 -0.00005 -0.00004 -0.00003 0.00007 0.00018 -0.00004 -0.00015 -0.00002 0.00015 0.00017 -0.00011 0.00008 -0.00001 -0.00008 0.00000 0.00001 -0.00002 -0.00004 -0.00006 0.00010 0.00075 0.00080 0.00027 0.00031 -0.00157 -0.00171 -0.00155 -0.00108 -0.00123 -0.00106 -0.00117 -0.00111 -0.00135 -0.00165 -0.00159 -0.00183 0.00044 0.00040 0.00040 0.00036 -0.00028 -0.00049 -0.00023 -0.00045 -0.00019 -0.00009 -0.00015 -0.00005 -0.00015 -0.00012 0.00006 0.00010 -0.00019 -0.00029 -0.00020 -0.00030 0.00036 0.00033 0.00037 0.00034 -0.00062 -0.00072 -0.00063 -0.00073 -0.00015 -0.00009 -0.00005 0.00001 0.00006 0.00007 0.00000 0.00002 -0.00001 -0.00007 0.00011 0.00019 -0.00008 0.00004 0.00003 0.00005 0.00002 -0.00005 0.00003 -0.00005 0.00011 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00013 0.00030 -0.00016 -0.00033 0.00028 0.00005 -0.00005 -0.00006 0.00011 0.00000 0.00010 -0.00011 0.00004 -0.00010 0.00007 0.00001 -0.00006 0.00005 -0.00005 0.00004 0.00001 -0.00009 -0.00011 -0.00007 0.00014 0.00009 0.00005 -0.00008 0.00007 -0.00017 0.00014 0.00005 0.00001 -0.00014 0.00015 -0.00001 0.00001 0.00006 -0.00007 -0.00005 0.00005 0.00000 0.00004 -0.00003 -0.00091 -0.00099 -0.00044 -0.00039 -0.00044 0.00052 0.00057 0.00051 0.00065 0.00081 0.00075 -0.00031 -0.00014 -0.00021 0.00012 0.00017 0.00019 0.00024 -0.00021 -0.00037 -0.00028 -0.00044 -0.00001 0.00003 -0.00005 -0.00002 0.00019 0.00012 0.00034 0.00028 -0.00009 -0.00013 -0.00013 -0.00017 0.00000 0.00007 0.00004 0.00010 0.00002 0.00038 -0.00002 0.00034 0.00046 0.00021 0.00009 -0.00016 -0.00006 -0.00012 0.00018 0.00011 0.00003 -0.00019 0.00028 0.00035 -0.00009 -0.00004 0.00005 0.00006 0.00005 0.00001 0.00000 0.00001 -0.00007 0.00000 0.00000 -0.00001 -0.00002 -0.00014 -0.00014 -0.00005 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00010 0.00024 0.00051 -0.00074 -0.00030 0.00027 0.00003 0.00001 -0.00011 0.00009 -0.00001 0.00013 -0.00012 -0.00001 -0.00011 0.00012 -0.00001 -0.00017 0.00018 0.00000 -0.00003 0.00004 -0.00022 -0.00016 -0.00010 0.00011 0.00017 0.00022 -0.00012 -0.00008 -0.00019 0.00029 0.00022 -0.00010 -0.00006 0.00015 -0.00009 0.00001 0.00008 -0.00009 -0.00010 -0.00001 0.00011 0.00080 0.00077 -0.00065 -0.00068 -0.00200 -0.00210 -0.00199 -0.00056 -0.00066 -0.00055 -0.00052 -0.00030 -0.00060 -0.00196 -0.00173 -0.00204 0.00057 0.00057 0.00059 0.00060 -0.00049 -0.00086 -0.00051 -0.00089 -0.00020 -0.00007 -0.00020 -0.00007 0.00004 0.00001 0.00040 0.00038 -0.00028 -0.00042 -0.00033 -0.00047 0.00037 0.00039 0.00041 0.00044 -0.00060 -0.00033 -0.00065 -0.00038 0.00030 0.00012 0.00003 -0.00015 0.00000 -0.00005 0.00018 0.00013 2.39666 2.63218 2.77910 2.77844 2.71584 2.71036 2.64347 2.06614 2.64739 2.06566 2.69965 2.69659 2.75180 2.07049 2.07411 2.09420 2.08039 2.09463 2.09470 2.09453 2.08034 2.60675 2.08411 2.76144 2.07244 2.12207 2.09925 2.09620 2.08773 2.11507 2.11800 2.05011 2.11271 2.09650 2.07398 2.10542 2.10129 2.07648 2.04020 2.15602 2.08697 2.12517 2.07104 2.08697 2.13276 2.07556 2.07487 1.94923 1.90930 1.95087 1.88272 1.88610 1.88320 1.94959 1.94859 1.90996 1.88583 1.88377 1.88379 2.23721 2.01297 2.03300 2.10828 2.14002 2.03489 2.18160 2.10184 1.99975 0.00444 -3.13688 -3.13355 0.00831 1.04763 3.13063 -1.06791 -2.09755 -0.01454 2.07009 -1.06547 1.04838 3.13274 2.07970 -2.08964 -0.00528 -3.14072 0.00182 0.00062 -3.14003 3.14055 0.00001 -0.00078 -3.14133 0.00006 -3.14132 3.14072 -0.00066 0.00028 -3.14096 3.14084 -0.00040 -0.00057 3.14081 3.14065 -0.00116 0.00040 -3.14155 -3.14083 0.00041 0.00010 -3.14114 3.14130 0.00006 -3.14136 0.00036 -0.00012 -3.14159 -3.14136 0.00019 0.00012 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.005795 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.857739e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 3 9 10 4 5 7 14 8 15 7 8 11 16 17 18 19 20 21 22 23 12 24 13 25 26 1.2682 1.393 1.4705 1.4701 1.4372 1.4343 1.3988 1.0933 1.4009 1.0931 1.4286 1.427 1.4562 1.0957 1.0976 1.1082 1.1009 1.1085 1.1085 1.1084 1.1009 1.3794 1.1029 1.4613 1.0967 1.123 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 3 3 9 2 2 4 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 2 2 2 18 18 19 2 2 2 21 21 22 6 6 12 11 11 13 1 1 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 4 5 5 7 14 14 8 15 15 8 11 11 6 16 16 6 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 12 26 26 120.2643 120.0746 119.6605 121.2018 121.3368 117.4613 121.0487 120.1265 118.8248 120.632 120.3874 118.9806 116.8958 123.5368 119.5674 121.7641 118.6713 119.5646 122.1981 118.9226 118.8793 111.6951 109.404 111.7822 107.8655 108.0561 107.8869 111.7104 111.6506 109.4437 108.0338 107.9195 107.9387 128.1859 115.3263 116.4878 120.7947 122.6099 116.5955 125.0019 120.4268 114.5713 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 5 5 2 2 4 4 3 3 14 14 3 3 15 15 8 8 11 11 7 7 11 11 7 7 8 8 6 6 24 24 11 11 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 4 5 4 5 18 19 20 18 19 20 21 22 23 21 22 23 7 14 7 14 8 15 8 15 6 16 6 16 6 17 6 17 4 16 4 16 5 17 5 17 12 24 12 24 13 25 13 25 1 26 1 0.2089 -179.7742 -179.5019 0.515 60.1395 179.4926 -61.0728 -120.1485 -0.7954 118.6392 -61.017 60.0845 179.5269 119.2705 -119.628 -0.1856 -179.9825 0.0716 0.0012 -179.9447 179.9682 0.0497 -0.0155 -179.934 0.0149 -179.9806 179.9616 -0.0339 0.0142 -179.964 179.9339 -0.0443 -0.0163 179.9792 179.9649 -0.0396 0.0017 -180.0201 -179.9802 -0.002 0.0401 -179.9553 180.0208 0.0255 -180.004 0.0137 -0.0086 -179.991 -179.9867 0.0133 -0.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:9,10,12,11,7,8,4,5,13,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s2;s2;s6;s11;s1s12;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.867186 0.000000 7.496236 1.410433 0.000000 6.609949 2.429649 1.394880 0.000000 7.236325 2.429442 1.394903 2.415919 0.000000 4.851406 4.200299 2.789867 2.416053 2.415932 0.000000 5.231080 3.705224 2.415929 1.394774 2.789571 1.394945 0.000000 6.003196 3.705221 2.416124 2.789849 1.394811 1.394974 2.416071 0.000000 9.418793 1.449298 2.481905 2.912624 3.702578 5.089720 4.284222 4.856123 0.000000 9.907839 1.449481 2.482006 3.705421 2.909685 5.090235 4.858399 4.282591 2.499729 0.000000 3.561200 5.654710 4.244278 3.746662 3.746949 1.454411 2.467566 2.468116 6.509281 6.510041 0.000000 2.365346 6.530355 5.145663 4.348703 4.889915 2.492999 2.963218 3.712373 7.174842 7.544118 1.350347 0.000000 1.225269 7.961996 6.563753 5.815982 6.173265 3.824332 4.426998 4.886991 8.646135 8.913021 2.441743 1.476728 0.000000 7.105683 2.689585 2.173312 1.086403 3.412223 3.387940 2.134745 3.875777 2.647639 4.046422 4.601057 4.987725 6.448373 0.000000 8.123466 2.690164 2.173885 3.412553 1.086353 3.387368 3.875453 2.134009 4.043404 2.641542 4.600877 5.814902 7.016579 4.331438 0.000000 4.719067 4.555195 3.382678 2.127039 3.874926 2.180224 1.086246 3.416434 4.904475 5.782230 2.726967 2.714160 4.122495 2.409445 4.961085 0.000000 6.123805 4.571412 3.394417 3.877057 2.144052 2.166198 3.408357 1.087342 5.794535 4.920899 2.703269 4.017377 4.940853 4.963082 2.433500 4.330870 0.000000 9.000475 2.112915 2.694562 2.874795 3.857105 4.949973 4.108964 4.847531 1.095900 3.327251 6.297819 6.837637 8.299465 2.594673 4.301448 4.649766 5.793055 0.000000 10.475774 2.109030 3.380090 3.987694 4.439152 6.077822 5.353247 5.697663 1.095874 2.587917 7.510902 8.221157 9.686753 3.733264 4.551689 5.997462 6.556334 1.758311 0.000000 9.454368 2.103505 2.929720 2.973413 4.277701 5.341312 4.337401 5.317161 1.095056 3.102207 6.715538 7.276303 8.748147 2.373364 4.753600 4.778416 6.322686 1.785149 1.766361 0.000000 10.166200 2.103680 2.930856 4.278557 2.975033 5.342565 5.318007 4.338945 3.091972 1.094986 6.717169 7.810418 9.134479 4.753357 2.376125 6.312478 4.804553 3.692549 3.023179 3.915105 0.000000 9.752883 2.113374 2.694552 3.863813 2.866973 4.951124 4.853330 4.104283 3.333740 1.095922 6.299358 7.406243 8.711730 4.309783 2.576945 5.785495 4.656903 4.187405 3.566209 3.713763 1.785347 0.000000 10.846401 2.108655 3.379480 4.441273 3.984567 6.077726 5.699334 5.351145 2.591273 1.095896 7.511009 8.492460 9.887079 4.554071 3.727775 6.540320 6.013075 3.565082 2.299970 3.036219 1.766702 1.757902 0.000000 3.847838 6.201993 4.814477 4.559504 4.038558 2.159439 3.395881 2.655743 7.208235 6.866040 1.088293 2.106108 2.625538 5.492577 4.706401 3.765908 2.452133 7.069674 8.158628 7.478029 6.981272 6.546195 7.908911 0.000000 2.609173 6.415513 5.105255 4.090621 5.130398 2.814473 2.768145 4.153543 6.850833 7.574543 2.152680 1.082924 2.186819 4.527976 6.135436 2.194461 4.670489 6.428266 7.916081 6.868561 7.912456 7.543248 8.449481 3.097396 0.000000 2.035046 8.288390 6.878055 6.314253 6.280749 4.088576 4.957392 4.914681 9.119431 9.097203 2.634714 2.199791 1.102732 7.061999 7.007552 4.842545 4.736088 8.841540 10.129538 9.285172 9.249820 8.810290 10.113466 2.341577 3.135062 0.000000 2.9077600 0.2899948 0.2671705 -9.93200 -9.91646 -9.91022 -9.90970 -9.90833 -9.90495 -9.90469 -9.89618 -0.95064 -0.87793 -0.79417 -0.73540 -0.69455 -0.68369 -0.66950 -0.61724 -0.56600 -0.56056 -0.52440 -0.50450 -0.48486 -0.45121 -0.43163 -0.42993 -0.41591 -0.41087 -0.39562 -0.37867 -0.37501 -0.36969 -0.35232 -0.34812 -0.34657 -0.34221 -0.33670 -0.31830 -0.31192 -0.28068 -0.23679 -0.22683 -0.18629 -0.16997 -0.08727 -0.04404 -0.01389 0.03060 0.07219 0.07690 0.08798 0.08958 0.10224 0.11303 0.12509 0.12862 0.13412 0.13842 0.14220 0.15232 0.15872 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73862 -14.02274 -9.96229 -9.94993 -9.93224 -9.93200 -9.91646 -9.91022 -9.90970 -9.90833 -9.90495 -9.90469 -9.89618 -0.95064 -0.87793 -0.79417 -0.73540 -0.69455 -0.68369 -0.66950 -0.61724 -0.56600 -0.56056 -0.52440 -0.50450 -0.48486 -0.45121 -0.43163 -0.42993 -0.41591 -0.41087 -0.39562 -0.37867 -0.37501 -0.36969 -0.35232 -0.34812 -0.34657 -0.34221 -0.33670 -0.31830 -0.31192 -0.28068 -0.23679 -0.22683 -0.18629 -0.16997 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5.950879 6.261566 3.863544 4.556933 4.947771 8.826128 9.043569 2.470252 1.461283 0.000000 7.361586 2.718743 2.199604 1.093320 3.453913 3.448385 2.151004 3.904854 2.526941 4.183020 4.690788 5.151784 6.610497 0.000000 8.296082 2.722885 2.199584 3.455844 1.093095 3.452914 3.913933 2.154370 4.187643 2.529369 4.645726 5.944702 7.099519 4.376307 0.000000 4.918205 4.614919 3.451658 2.151253 3.916648 2.187680 1.095659 3.433666 4.892143 5.916756 2.785952 2.819165 4.246582 2.451643 5.009563 0.000000 6.210545 4.619430 3.450551 3.909282 2.157424 2.180307 3.431187 1.097574 5.919784 4.900493 2.693010 4.071826 4.955552 5.002427 2.461352 4.347420 0.000000 9.506523 2.143660 2.818152 2.865954 4.175347 5.220011 4.191293 5.166670 1.108209 3.288374 6.594894 7.242079 8.692784 2.322189 4.675991 4.667221 6.178738 0.000000 10.797637 2.109498 3.386323 3.963331 4.574341 6.197665 5.361127 5.822883 1.100904 2.574905 7.642791 8.451710 9.897660 3.615085 4.735150 5.993025 6.727685 1.785690 0.000000 9.520094 2.144965 2.825863 2.876831 4.183297 5.232075 4.203427 5.177009 1.108508 3.280340 6.607761 7.255346 8.706356 2.331410 4.682118 4.679417 6.188915 1.793999 1.786174 0.000000 10.157001 2.143768 2.820987 4.182349 2.869806 5.231073 5.180033 4.200251 3.283491 1.108543 6.576937 7.756465 9.028550 4.678269 2.326938 6.187138 4.684910 3.763953 3.341933 4.163512 0.000000 10.144061 2.142924 2.813757 4.172396 2.863384 5.220153 5.168529 4.191661 3.284925 1.108405 6.565683 7.744107 9.016283 4.668530 2.326639 6.174844 4.677870 4.167868 3.352735 3.755367 1.793933 0.000000 11.122578 2.109629 3.384915 4.575363 3.960674 6.198289 5.825940 5.360194 2.575424 1.100859 7.628950 8.701219 10.061040 4.731606 3.617144 6.723447 6.001342 3.355493 2.131855 3.339532 1.786537 1.786643 0.000000 3.901017 6.267513 4.899874 4.640572 4.043353 2.170454 3.488431 2.643437 7.298943 6.918790 1.102850 2.115688 2.633124 5.598822 4.696818 3.866644 2.371891 7.352706 8.275602 7.365430 6.797900 6.787844 7.997255 0.000000 2.680358 6.632320 5.326016 4.248472 5.305689 2.879190 2.890903 4.281569 7.089081 7.789955 2.176257 1.096686 2.184713 4.692300 6.323548 2.242349 4.772510 6.869902 8.187093 6.882820 7.924016 7.910957 8.704886 3.116820 0.000000 2.076576 8.372338 6.980458 6.415421 6.295452 4.093672 5.067109 4.910755 9.243082 9.154724 2.639553 2.182031 1.123007 7.199439 7.003477 4.971042 4.669536 9.180205 10.280423 9.193804 9.059457 9.048146 10.214053 2.312231 3.140147 0.000000 2.9208934 0.2780900 0.2547462 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= 152 152 153 153 153 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 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= 5460 NPrTT= 27807 LenC2= 4915 LenP2D= 16776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.25D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.927886272944 -555.946871711066 -0.018985438121 -556.069469114537 -0.122597403471 -554.242144986765 1.827324127772 -555.977958575644 -1.735813588879 -556.151829651130 -0.173871075486 -556.157288267788 -0.005458616658 -556.157790330621 -0.000502062833 -556.157966943762 -0.000176613141 -556.157969070887 -0.000002127125 -556.158053864474 -0.000084793587 -556.158053685473 0.000000179001 -556.158054078771 -0.000000393299 -556.158054093150 -0.000000014378 -556.158054111683 -0.000000018534 -556.158054112552 -0.000000000869 -556.158054112597 -0.000000000045 -556.158054112607 -0.000000000010 -556.158054113 18 5.541363177194e+02 -2.717897571625e+03 8.958484461716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13201542e+00 -5.55613121e-01 -8.61284761e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049336086 0.034916168 0.005469123 -0.010040527 -0.002000086 -0.001008033 0.043205116 0.005756250 0.002180548 -0.018013268 0.018946817 -0.000368717 -0.009200201 -0.024082756 0.000780193 -0.031642044 -0.003846257 -0.001710227 0.017035472 0.017507033 -0.000126414 0.014123715 -0.009874182 -0.001900922 0.001293248 0.004885059 -0.002774336 0.002647448 -0.003724215 0.002847918 0.017732401 -0.007459544 0.000915517 -0.025558145 -0.006438982 -0.002324960 0.046249969 -0.011247656 -0.003010901 0.004916281 0.003672404 -0.000941270 0.005933677 -0.001843492 0.000965141 -0.006607436 0.001464845 -0.001633807 -0.004238248 -0.004633864 0.001067615 -0.004858341 0.003010481 0.003733110 0.004616609 -0.002904988 0.000430255 0.001004824 0.011241680 -0.004782590 0.004376623 -0.010440723 0.005150233 -0.003569512 -0.004370206 -0.003783719 0.003521374 0.004197911 -0.000300768 -0.005025367 -0.008059585 0.000998721 0.001492244 0.007945235 0.001639173 -0.000059826 -0.012617347 -0.001510882 0.049336086 0.013063973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -556.175827529630 -556.175981735650 -0.000154206020 -556.175981477292 0.000000258358 -556.175981937042 -0.000000459750 -556.175956239054 0.000025697988 -556.175956214517 0.000000024537 -556.175956360144 -0.000000145627 -556.175956445738 -0.000000085594 -556.175956474100 -0.000000028363 -556.175956474913 -0.000000000812 -556.175956475006 -0.000000000094 -556.175956475011 -0.000000000005 -556.175956475016 -0.000000000005 -556.175956475 13 5.533345735541e+02 -2.695755947827e+03 8.851716706340e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.733054 -14.045088 -9.963269 -9.959367 -9.946901 -9.946807 -9.922611 -9.916772 -9.916439 -9.915851 -9.913191 -9.911825 -9.899044 -0.919453 -0.887466 -0.784193 -0.728857 -0.695263 -0.683020 -0.672852 -0.625479 -0.567804 -0.558894 -0.522636 -0.496332 -0.490427 -0.453405 -0.434456 -0.432698 -0.414030 -0.411322 -0.388804 -0.382133 -0.377916 -0.374100 -0.357241 -0.350654 -0.345436 -0.331680 -0.324911 -0.324128 -0.302156 -0.286384 -0.237014 -0.231583 -0.180446 -0.176409 -0.092873 -0.045747 -0.015659 0.033229 0.053193 0.066843 0.079412 0.082930 0.101038 0.106105 0.117069 0.119548 0.125423 0.125977 0.135881 0.148139 0.156173 0.168710 0.175012 0.186545 0.199879 0.203188 0.212590 0.216203 0.226279 0.259012 0.261276 0.276228 0.281953 0.291800 0.298232 0.306702 0.307519 0.312124 0.323235 0.332789 0.335432 0.338401 0.349822 0.357556 0.365995 0.367179 0.377683 0.403130 0.406282 0.414644 0.422545 0.427994 0.432130 0.444041 0.449391 0.452634 0.465602 0.480954 0.496135 0.516090 0.548056 0.569554 0.586083 0.598860 0.640388 0.648384 0.662807 0.703637 0.721974 0.739174 0.742466 0.760311 0.791650 0.824325 0.856094 0.869391 0.898173 0.918625 0.923711 0.962302 0.981031 0.995177 1.018287 1.038696 1.039234 1.081600 1.083883 1.097427 1.111823 1.130016 1.150639 1.194347 1.253802 1.293609 1.313518 1.348141 1.430977 1.455081 1.543384 1.692322 22.267497 22.458999 22.509073 22.522099 22.552720 22.565885 22.595266 22.646314 22.739003 22.742643 22.780469 31.531273 41.553854 29.117880 22.047336 15.957175 15.956710 15.957690 15.957821 15.954813 15.954486 15.954329 15.954529 15.954353 15.954411 15.954011 2.660529 1.834788 1.516424 1.583390 1.491858 1.636143 1.550819 1.590974 1.635980 1.468867 1.491989 1.256525 1.225873 1.334407 1.508705 1.007355 1.217580 1.302053 1.174629 0.996980 1.389053 1.350625 1.177967 1.784778 0.981829 1.505085 1.418907 1.833410 1.390117 1.282937 1.135103 1.441829 2.256932 1.557305 1.697428 1.366198 1.758552 1.577890 1.464422 1.136451 1.219758 1.094117 1.186322 1.641127 1.104683 1.349752 1.093801 0.859660 1.385819 1.141029 1.271376 1.404924 1.227273 1.260833 1.563722 1.309465 1.442007 1.494529 1.481683 1.546101 1.324621 1.615620 1.522144 1.335252 1.426282 2.197188 1.097247 1.450678 1.277669 2.377178 1.264220 1.420333 1.445583 1.882121 1.595754 1.512791 2.301084 2.135282 1.469713 1.467495 1.718110 2.073330 2.532965 1.566677 1.499548 2.348544 2.198454 2.332471 1.517979 2.504197 2.516027 2.634186 2.466551 2.693577 2.977058 2.251097 2.025047 2.150314 2.592209 2.672020 2.420139 2.337464 2.327161 3.065186 2.533484 2.920903 2.876187 3.002334 2.837077 2.881655 2.877854 2.831426 2.691827 3.021512 2.556031 2.944459 2.555447 2.881955 2.701998 2.723927 2.658726 2.629628 2.784161 2.662273 2.775325 2.749565 2.805863 3.124569 3.938097 5.042129 57.412021 57.406917 57.391445 57.405606 57.394851 57.405746 57.398622 57.393970 57.395168 57.401273 57.380049 80.069677 105.844792 5.533345735541D+02 PT1352.600S 2017-06-20T04:27:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C H H H H H H H H H H H H H 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0.00002 -0.00003 -0.00010 -0.01665 -0.00423 -0.06272 0.15728 -0.48197 0.00461 0.04171 0.20020 0.17510 0.11646 -0.58074 -0.03125 -0.46826 0.00107 0.14182 0.26872 -0.01376 0.57820 0.41046 0.18732 -0.12922 0.26272 -0.00208 0.94562 0.04822 0.00276 1.03111 0.37771 0.05205 -0.68675 -0.02329 0.26915 0.01771 0.00677 -0.45832 0.98069 -0.43893 -0.01775 1.16069 0.07916 0.00500 1.52872 -0.42315 0.05035 -0.55217 -0.00850 0.02882 0.76951 0.14680 -1.67820 -0.01529 0.17535 0.47233 0.40552 0.17641 0.12436 0.03430 -0.00134 0.02779 -0.73924 -0.43879 -0.00309 0.30388 -0.19312 1.33100 0.15762 -0.46380 -1.64241 0.04651 -0.18620 0.74709 0.00184 -0.69369 0.07506 0.33006 -0.34223 -0.10424 0.34769 0.04389 0.11492 -0.23126 -0.47235 1.33305 2.50985 0.48949 -0.16160 -0.62556 -0.49429 -0.59493 0.06859 -0.14621 -1.72670 -0.07840 -0.02477 0.00309 0.01145 0.00164 0.01180 0.01021 -0.05021 -0.05350 0.00603 0.01664 0.00903 -0.12941 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13256 0.85915 0.97872 0.86155 1.16492 1.24075 0.94913 0.31000 0.37080 0.36346 1.15908 0.83121 0.80940 0.70250 0.94480 0.93413 1.21316 0.07705 0.04266 0.43310 1.17443 0.81409 0.76808 0.32498 0.83477 0.94549 0.78147 -0.08574 -0.15680 0.19147 1.17432 0.81407 0.74617 0.53956 0.91688 0.91865 0.79910 0.02746 0.13130 0.28099 1.17431 0.81409 0.74440 0.54491 0.92878 0.90469 0.80476 0.06700 0.09737 0.28173 1.17432 0.81400 0.75402 0.40261 0.90657 0.91030 0.80452 -0.12329 -0.38320 0.21596 1.17439 0.81395 0.75127 0.58095 0.93093 0.93183 0.74317 0.12799 0.11410 0.23148 1.17441 0.81397 0.75271 0.57418 0.92684 0.93268 0.74205 0.11822 0.13543 0.24578 1.17425 0.81439 0.73366 0.70777 0.92860 0.80403 0.95435 0.21299 0.10100 0.21497 1.17425 0.81439 0.73373 0.70752 0.87730 0.85542 0.95419 0.17616 0.13712 0.21452 1.17447 0.81393 0.76283 0.53485 0.92645 0.94569 0.71058 0.04014 0.14508 0.25463 1.17439 0.81406 0.75502 0.50297 0.90679 0.93479 0.77494 0.01668 0.12191 0.24356 1.17464 0.81402 0.79403 0.45534 0.88709 0.92567 0.67532 0.08864 0.12941 0.19055 0.51759 0.24212 0.51764 0.24191 0.51665 0.25422 0.51583 0.25677 0.51045 0.24938 0.51300 0.26604 0.51036 0.24994 0.51034 0.25047 0.51035 0.25010 0.51303 0.26605 0.51462 0.26588 0.51291 0.24054 0.51238 0.33930 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 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.231040 -0.147110 0.407765 -0.348491 -0.362034 0.524194 -0.400059 -0.416273 -0.646016 -0.644587 -0.308634 -0.245130 -0.134709 0.240297 0.240444 0.229129 0.227405 0.240171 0.220963 0.239706 0.239191 0.239545 0.220920 0.219491 0.246549 0.148312 0.00000 3.90615034e+00 -4.59224626e-01 1.04610353e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9284 -1.1672 0.0266 9.9969 -95.7137 -67.9338 -82.2950 10.3273 0.1737 0.5389 -13.7329 14.0470 -0.3141 10.3273 0.1737 0.5389 339.2013 -2.7342 0.7683 3.3987 -45.7872 1.2360 -8.5820 0.8253 0.1614 0.1085 -5884.3402 -529.9062 -102.0357 275.5562 -15.6238 -13.9912 -6.1754 -16.6507 -8.4759 -831.4361 -820.3962 -116.8697 1.9601 -4.2366 -12.6615 0 -556.1759565 5.567E-9 4.1E-5 -10.2100383,10.4436009,-0.2335626,7.6780907,0.1291644,0.4006651 C01 [X(C11H13N1O1)] 3.9061503 -0.4592246 0.010461 @ 0.000009678 0.000012396 -0.000002949 -0.000233347 -0.000005113 -0.000040597 0.000004072 -0.000018328 0.000023462 0.000057142 -0.000018294 -0.000010073 0.000037020 0.000039897 0.000022282 0.000017148 -0.000013084 -0.000004254 -0.000063871 -0.000019064 0.000007656 -0.000029919 -0.000004122 0.000002845 0.000090308 0.000110208 -0.000018852 0.000109937 -0.000111691 0.000053374 0.000001823 0.000012393 0.000001214 0.000041557 0.000013302 -0.000002837 -0.000020798 -0.000032093 0.000011179 0.000019998 0.000012276 -0.000003823 -0.000014144 -0.000010285 -0.000028059 0.000018978 0.000013615 -0.000002544 0.000001593 0.000000599 -0.000002403 -0.000013809 -0.000018623 0.000010190 -0.000002303 -0.000026344 0.000003846 0.000008035 -0.000037463 0.000022658 -0.000008166 0.000034083 -0.000017936 0.000000065 0.000012990 -0.000005500 -0.000001547 0.000011242 -0.000012050 -0.000016596 0.000001405 -0.000001744 -0.000008926 0.000008908 -0.000002225 -0.000003926 0.000031190 -0.000002859 162.12379999999996 AuxInfo=1/0/N:9,10,12,11,7,8,4,5,13,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s2;s2;s6;s11;s1s12;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000092224 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:9,10,12,11,7,8,4,5,13,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s2;s2;s6;s11;s1s12;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21000.inp" -scrdir="/scratch/" chk=000092224-Freq.chk nprocshared=8 mem=31GB #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 000092224 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 16 14 12 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 14.0030740 12.0000000 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 2 0 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 (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| 0.000229 0.000042 0.026885 0.006481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.691822e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.0737792642 156 364 156 47 47 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 0 162.12379999999996 AuxInfo=1/0/N:9,10,12,11,7,8,4,5,13,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s2;s2;s6;s11;s1s12;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.114627 0.000000 7.749954 1.392990 0.000000 6.835092 2.465826 1.437209 0.000000 7.413796 2.464901 1.434286 2.454373 0.000000 4.964000 4.285176 2.892191 2.470138 2.475715 0.000000 5.440500 3.742723 2.469034 1.398837 2.821080 1.428590 0.000000 6.141981 3.740118 2.463190 2.811718 1.400912 1.426965 2.433403 0.000000 9.707390 1.470486 2.483439 2.878944 3.810540 5.182074 4.277717 4.946259 0.000000 10.135319 1.470100 2.480739 3.810339 2.876032 5.182716 4.949537 4.276930 2.542255 0.000000 3.650498 5.740707 4.347762 3.820069 3.791607 1.456223 2.541677 2.491498 6.612744 6.593440 0.000000 2.422781 6.706558 5.333781 4.496876 5.018108 2.550903 3.100095 3.806104 7.374831 7.712928 1.379430 0.000000 1.268243 8.108761 6.723535 5.950879 6.261565 3.863543 4.556933 4.947770 8.826127 9.043569 2.470252 1.461283 0.000000 7.361586 2.718743 2.199603 1.093320 3.453912 3.448385 2.151004 3.904853 2.526941 4.183019 4.690788 5.151784 6.610497 0.000000 8.296082 2.722885 2.199584 3.455843 1.093096 3.452915 3.913933 2.154370 4.187642 2.529369 4.645727 5.944702 7.099519 4.376306 0.000000 4.918205 4.614919 3.451658 2.151253 3.916648 2.187679 1.095659 3.433666 4.892143 5.916756 2.785951 2.819165 4.246582 2.451644 5.009563 0.000000 6.210545 4.619430 3.450551 3.909282 2.157424 2.180307 3.431187 1.097574 5.919784 4.900493 2.693011 4.071826 4.955552 5.002427 2.461352 4.347420 0.000000 9.506523 2.143660 2.818152 2.865954 4.175347 5.220011 4.191293 5.166670 1.108209 3.288374 6.594895 7.242079 8.692784 2.322189 4.675991 4.667222 6.178739 0.000000 10.797637 2.109497 3.386323 3.963331 4.574341 6.197665 5.361127 5.822882 1.100904 2.574904 7.642790 8.451710 9.897660 3.615084 4.735149 5.993025 6.727684 1.785690 0.000000 9.520094 2.144965 2.825863 2.876831 4.183297 5.232075 4.203428 5.177010 1.108508 3.280340 6.607761 7.255346 8.706356 2.331410 4.682118 4.679418 6.188915 1.793999 1.786173 0.000000 10.157000 2.143767 2.820986 4.182349 2.869806 5.231073 5.180033 4.200250 3.283490 1.108543 6.576937 7.756465 9.028549 4.678268 2.326937 6.187137 4.684910 3.763953 3.341933 4.163512 0.000000 10.144061 2.142923 2.813757 4.172396 2.863384 5.220153 5.168529 4.191661 3.284924 1.108405 6.565683 7.744106 9.016283 4.668529 2.326638 6.174844 4.677870 4.167867 3.352734 3.755367 1.793933 0.000000 11.122579 2.109629 3.384915 4.575363 3.960675 6.198290 5.825941 5.360194 2.575423 1.100859 7.628951 8.701219 10.061040 4.731605 3.617143 6.723447 6.001343 3.355493 2.131854 3.339531 1.786537 1.786644 0.000000 3.901018 6.267512 4.899873 4.640571 4.043353 2.170454 3.488431 2.643437 7.298942 6.918790 1.102851 2.115688 2.633124 5.598822 4.696818 3.866644 2.371891 7.352707 8.275601 7.365430 6.797900 6.787844 7.997255 0.000000 2.680358 6.632319 5.326016 4.248471 5.305688 2.879190 2.890903 4.281568 7.089081 7.789955 2.176257 1.096686 2.184714 4.692300 6.323548 2.242348 4.772510 6.869901 8.187093 6.882819 7.924015 7.910957 8.704886 3.116820 0.000000 2.076576 8.372338 6.980457 6.415420 6.295452 4.093671 5.067108 4.910754 9.243081 9.154723 2.639552 2.182031 1.123007 7.199438 7.003477 4.971041 4.669536 9.180204 10.280422 9.193804 9.059456 9.048145 10.214053 2.312231 3.140146 0.000000 C11H13NO 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 0 162.12379999999996 AuxInfo=1/0/N:9,10,12,11,7,8,4,5,13,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s2;s2;s6;s11;s1s12;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9208944 0.2780900 0.2547462 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= 5460 NPrTT= 27807 LenC2= 4915 LenP2D= 16776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.25D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.949727301437 -555.922011815433 0.027715486004 -556.077665616486 -0.155653801053 -556.086931235803 -0.009265619317 -556.167392033726 -0.080460797923 -556.174215060209 -0.006823026483 -556.175722417311 -0.001507357102 -556.175951954907 -0.000229537596 -556.175972035128 -0.000020080221 -556.175972935447 -0.000000900318 -556.175965691776 0.000007243671 -556.175965851555 -0.000000159779 -556.175965801986 0.000000049569 -556.175965927053 -0.000000125067 -556.175965940245 -0.000000013192 -556.175965940643 -0.000000000398 -556.175965940796 -0.000000000154 -556.175965940813 -0.000000000016 -556.175965940810 0.000000000003 -556.175965941 19 5.533345511437e+02 -2.695756025890e+03 8.851717295411e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 4160749568 MDV= 4085667134 LenX= 4085667134 LenY= 4085642357 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= 12246 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930989. 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= 12246 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= 6.32D-15 1.23D-09 XBig12= 1.89D+03 4.13D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 4.66D+02 3.96D+00. 78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 2.28D+00 2.12D-01. 78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 8.70D-04 4.52D-03. 50 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 6.18D-08 3.10D-05. 8 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 3.23D-12 2.56D-07. 2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 1.02D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.505 6.044 122.111 -0.019 -0.102 61.402 779.400 49.544 246.817 -0.230 -0.290 92.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT696.700S 2017-06-20T04:29:30.000+02:00 -18.73305 -14.04509 -9.96327 -9.95937 -9.94690 -9.94681 -9.92261 -9.91677 -9.91644 -9.91585 -9.91319 -9.91183 -9.89904 -0.91945 -0.88746 -0.78419 -0.72886 -0.69526 -0.68302 -0.67285 -0.62548 -0.56780 -0.55889 -0.52264 -0.49633 -0.49043 -0.45340 -0.43446 -0.43270 -0.41403 -0.41132 -0.38880 -0.38213 -0.37792 -0.37410 -0.35724 -0.35065 -0.34543 -0.33168 -0.32491 -0.32413 -0.30216 -0.28638 -0.23701 -0.23158 -0.18045 -0.17641 -0.09287 -0.04575 -0.01566 0.03323 0.05319 0.06684 0.07941 0.08293 0.10104 0.10611 0.11707 0.11955 0.12543 0.12599 0.13588 0.14814 0.15617 0.16871 0.17501 0.18654 0.19988 0.20319 0.21259 0.21620 0.22628 0.25901 0.26128 0.27623 0.28195 0.29181 0.29824 0.30670 0.30751 0.31213 0.32323 0.33279 0.33543 0.33840 0.34982 0.35756 0.36600 0.36718 0.37769 0.40313 0.40628 0.41464 0.42255 0.42799 0.43213 0.44404 0.44939 0.45263 0.46560 0.48095 0.49613 0.51609 0.54806 0.56955 0.58608 0.59885 0.64039 0.64839 0.66280 0.70363 0.72197 0.73917 0.74246 0.76031 0.79165 0.82432 0.85609 0.86939 0.89817 0.91863 0.92371 0.96230 0.98103 0.99518 1.01829 1.03869 1.03924 1.08160 1.08388 1.09743 1.11182 1.13002 1.15065 1.19435 1.25381 1.29361 1.31352 1.34814 1.43098 1.45509 1.54338 1.69232 22.26750 22.45900 22.50907 22.52210 22.55272 22.56589 22.59527 22.64631 22.73900 22.74264 22.78047 31.53128 41.55385 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 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.231041 -0.147110 0.407736 -0.348505 -0.362034 0.524237 -0.400110 -0.416254 -0.646047 -0.644548 -0.308638 -0.245131 -0.134706 0.240298 0.240457 0.229127 0.227410 0.240185 0.220969 0.239710 0.239189 0.239542 0.220909 0.219493 0.246553 0.148310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.231041 -0.147110 0.407736 -0.108207 -0.121577 0.524237 -0.170983 -0.188844 0.054816 0.055092 -0.089145 0.001422 0.013604 0.00000 3.90028955e+00 5.06417727e-01 -8.79431244e-05 3.29504814e+02 6.04389131e+00 1.22111129e+02 -1.93121033e-02 -1.02073071e-01 6.14022520e+01 -7.4095 -1.3409 -0.0005 -0.0002 0.0005 4.9371 42.9797 70.1095 83.4065 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 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 42.9600 69.7068 83.4058 105.1899 129.9054 141.3631 197.4744 198.4623 216.2574 259.5168 286.4786 326.0888 406.4452 420.9295 431.9782 472.7086 525.1038 546.5385 571.4288 636.2340 717.6108 740.1112 805.6741 821.9726 840.7419 868.9901 941.8341 948.1653 961.0982 963.1592 994.5916 1001.4978 1054.2158 1104.4509 1111.1550 1128.2841 1151.6556 1166.3223 1201.7385 1227.3852 1257.2573 1275.9144 1292.3191 1333.3586 1370.6546 1372.4809 1389.6843 1429.5153 1452.9182 1458.6984 1464.8948 1477.4668 1492.1984 1505.2193 1530.0884 1548.8390 1587.3460 1617.1378 1640.7245 2838.5876 2948.0074 2955.2392 3016.8693 3020.1794 3064.6693 3100.8988 3111.5414 3120.7907 3132.4828 3139.4638 3168.6486 3172.4355 4.9806 2.2547 6.0179 3.2762 1.4295 2.1821 1.2086 2.2235 3.7505 5.3534 2.8831 4.3281 3.2012 3.4706 3.0221 3.6808 2.1383 4.1059 3.9476 6.7215 4.8603 3.0798 1.2931 1.6631 5.3534 1.6930 3.1016 1.3707 1.5949 1.3941 2.9058 1.2492 1.5094 1.2371 1.3283 1.9489 2.2842 1.7104 1.1776 1.2281 2.8266 2.1574 1.6844 1.3668 2.8901 2.0201 2.0239 1.2086 2.3650 1.3707 1.0403 1.0457 1.1202 1.1374 2.6608 6.0065 6.2427 5.2178 5.8818 1.0838 1.0366 1.0391 1.0998 1.1026 1.0882 1.0968 1.0947 1.0895 1.0913 1.0884 1.0933 1.0940 0.0054 0.0065 0.0247 0.0214 0.0142 0.0257 0.0278 0.0516 0.1033 0.2124 0.1394 0.2712 0.3116 0.3623 0.3323 0.4846 0.3474 0.7226 0.7595 1.6031 1.4747 0.9939 0.4945 0.6620 2.2295 0.7532 1.6210 0.7261 0.8680 0.7620 1.6936 0.7382 0.9884 0.8891 0.9663 1.4617 1.7850 1.3708 1.0020 1.0900 2.6325 2.0693 1.6574 1.4317 3.1991 2.2420 2.3028 1.4551 2.9415 1.7184 1.3152 1.3449 1.4696 1.5183 3.6702 8.4896 9.2676 8.0395 9.3290 5.1453 5.3078 5.3466 5.8976 5.9258 6.0217 6.2140 6.2445 6.2520 6.3092 6.3204 6.4676 6.4872 0.0872 0.4821 2.5337 12.2786 0.0930 0.2441 0.1412 0.4055 3.8964 1.6649 10.5553 6.2787 0.0058 0.1079 0.0137 2.6909 15.9171 16.7865 16.4106 0.6533 9.7089 0.3690 6.1675 81.8746 0.4095 0.0018 25.4278 8.2403 3.7578 0.4369 0.1004 50.7547 25.7505 0.0204 0.9998 63.3695 251.4355 0.0186 64.7431 36.5742 26.1781 23.9531 5.2871 26.9720 140.1304 177.9635 4.3114 9.1374 24.4010 6.4853 0.0544 23.9365 1.8534 62.9912 202.1033 4.6433 603.0589 781.1132 31.4792 163.8482 93.1382 131.6670 8.7779 69.2785 18.9000 4.3601 42.1159 10.5005 9.9296 6.1872 22.9198 12.5828 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.28 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 -0.21 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 0.30 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 -0.28 0.00 0.00 -0.13 0.06 0.03 0.03 0.00 0.00 0.13 -0.05 -0.03 0.03 0.16 0.06 0.32 -0.16 -0.06 0.32 0.00 0.00 0.46 0.00 0.00 -0.17 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 0.01 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