Gaussian 09 GINC-KIMIK2033 CBGUSER 000298751 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.0965999999999 0 1 AuxInfo=1/0/N:14,11,12,9,10,7,8,13,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s5;s6s7;s7;s8;s9;s10s11;s1s4s5;s1;s9;s10;s5;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7278.inp" -scrdir="/scratch/" chk=000298751.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 (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 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 14 14 14 13 14 6 6 13 7 13 17 8 8 9 10 11 15 12 16 12 18 19 20 21 22 1.3801 1.4574 1.2187 1.2318 1.2095 1.409 1.4119 1.0528 1.4597 1.4225 1.4183 1.4195 1.3833 1.0994 1.3808 1.0984 1.4106 1.0934 1.0892 1.0948 1.0948 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 13 2 2 3 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 4 1 1 1 20 20 21 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 13 17 17 3 8 8 8 9 9 7 10 10 11 15 15 12 16 16 12 18 18 11 19 19 4 5 5 20 21 22 21 22 22 115.1023 124.9194 118.1206 116.96 123.1838 118.316 118.5001 120.2098 121.1763 118.6139 123.9883 116.583 119.4287 120.6958 119.556 119.7482 120.9458 118.2481 120.8061 120.7686 119.8045 119.4269 119.5471 120.5877 119.8652 124.4559 106.3982 129.1459 109.6924 109.6931 101.6991 111.1524 112.0948 112.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 13 13 17 17 7 7 17 17 2 2 3 3 5 5 9 9 5 5 8 8 6 6 7 7 7 7 15 15 8 8 16 16 9 9 18 18 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 14 14 14 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 5 20 21 22 8 9 8 9 1 4 1 4 7 10 7 10 6 10 6 10 11 15 11 15 12 16 12 16 12 18 12 18 11 19 11 19 10 19 10 19 -0.0011 179.9954 61.1817 -61.1739 -179.9961 179.9953 -0.0059 -0.0051 179.9937 179.9994 -0.0043 -0.0003 179.996 -179.9916 0.0085 0.0091 -179.9909 -0.0025 179.9975 179.9987 -0.0014 -179.9976 0.0021 0.0012 -179.9991 -179.9993 -0.0005 0.0007 179.9996 -0.0004 179.9991 180.0 -0.0006 0.0001 -180.0 -179.9987 0.0012 -0.0003 179.9998 -179.9998 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4613 LenP2D= 15909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.59D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00903 0.00932 0.01535 0.01547 0.01553 0.01572 0.01666 0.01748 0.01819 0.01955 0.02007 0.02028 0.02090 0.02127 0.02160 0.02219 0.09800 0.10098 0.10647 0.13345 0.15796 0.16000 0.16000 0.16000 0.16004 0.16107 0.16524 0.19403 0.22001 0.22149 0.22918 0.23769 0.24926 0.25001 0.25297 0.28193 0.28931 0.33301 0.33806 0.34026 0.34269 0.34411 0.34420 0.34868 0.34944 0.37772 0.38525 0.39654 0.40554 0.42482 0.43150 0.43608 0.47062 0.47273 0.50052 0.55696 0.58657 0.87668 0.97079 1.00228 RFO step: Lambda=-2.09277225D-06. 1 2 0.00092417 0.00000044 0.00000116 0.00000113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64228 2.79538 2.43363 2.47803 2.37267 2.64534 2.63239 1.96086 2.77423 2.72341 2.69720 2.68230 2.65175 2.06291 2.64596 2.06506 2.68277 2.06978 2.06687 2.08386 2.08386 2.07589 2.00791 2.22167 2.00175 2.05977 2.12394 2.07795 2.08130 2.10412 2.13121 2.04786 2.14120 2.02807 2.11391 2.10851 2.06345 2.11123 2.09963 2.05792 2.12563 2.11619 2.07490 2.09209 2.08027 2.09747 2.10545 2.16939 1.87400 2.23979 1.92532 1.92532 1.82443 1.90812 1.93982 1.93982 -0.00009 -3.14146 1.05497 -1.05489 -3.14155 3.14158 -0.00003 -0.00015 3.14143 3.14142 0.00006 -0.00004 -3.14139 -3.14124 0.00028 -0.00064 3.14088 -0.00011 3.14156 3.14150 -0.00002 -3.14155 0.00001 0.00002 3.14158 -3.14152 0.00006 0.00000 3.14159 -0.00001 3.14158 -3.14157 0.00002 0.00001 3.14159 -3.14157 0.00001 -0.00001 -3.14158 3.14159 0.00001 0.00021 0.00003 0.00038 0.00053 0.00031 0.00009 0.00013 -0.00022 0.00053 0.00001 0.00003 -0.00015 0.00017 -0.00004 0.00010 0.00001 0.00011 0.00001 0.00002 0.00009 0.00009 0.00002 -0.00004 0.00030 -0.00004 -0.00026 0.00014 0.00001 -0.00016 -0.00001 0.00010 -0.00008 -0.00008 -0.00007 0.00015 0.00002 -0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00009 -0.00002 -0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00004 0.00005 0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00068 -0.00003 0.00048 -0.00033 0.00024 0.00001 -0.00007 -0.00033 0.00214 -0.00026 0.00009 -0.00059 0.00020 0.00001 0.00034 0.00001 -0.00018 0.00000 0.00000 0.00008 0.00008 0.00004 -0.00020 0.00069 0.00048 -0.00116 0.00042 -0.00056 0.00012 0.00053 0.00012 -0.00065 -0.00019 -0.00068 0.00088 0.00015 -0.00011 -0.00004 -0.00034 0.00013 0.00021 0.00010 -0.00017 0.00008 -0.00014 -0.00003 0.00017 -0.00033 0.00007 0.00026 0.00011 0.00012 0.00022 -0.00018 -0.00012 -0.00012 0.00003 -0.00003 -0.00004 0.00004 0.00000 0.00002 0.00003 0.00008 0.00009 0.00006 0.00000 0.00000 -0.00007 -0.00051 -0.00048 0.00056 0.00059 0.00005 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00026 0.00084 0.00025 0.00000 0.00010 -0.00030 -0.00001 0.00018 -0.00003 0.00005 0.00023 -0.00009 0.00005 -0.00001 0.00037 0.00003 0.00007 0.00019 0.00019 0.00002 -0.00011 0.00025 -0.00008 -0.00016 0.00013 0.00042 -0.00054 -0.00010 -0.00005 0.00015 -0.00013 0.00025 -0.00012 -0.00003 -0.00024 0.00026 0.00011 -0.00014 0.00003 -0.00008 0.00014 -0.00006 -0.00003 0.00005 -0.00002 0.00039 0.00003 -0.00042 0.00001 0.00002 0.00034 -0.00002 -0.00016 -0.00017 0.00027 -0.00035 -0.00001 0.00000 -0.00001 0.00007 0.00009 0.00028 0.00031 0.00044 -0.00021 0.00021 -0.00044 0.00031 0.00040 0.00021 0.00030 0.00019 0.00009 0.00017 0.00007 -0.00008 -0.00002 -0.00006 0.00000 -0.00013 -0.00009 -0.00004 0.00000 0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00002 -0.00005 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00068 0.00005 0.00073 0.00051 0.00049 0.00001 0.00003 -0.00063 0.00213 -0.00008 0.00006 -0.00054 0.00043 -0.00007 0.00039 0.00000 0.00018 0.00003 0.00007 0.00028 0.00028 0.00006 -0.00032 0.00094 0.00039 -0.00133 0.00055 -0.00013 -0.00042 0.00043 0.00007 -0.00050 -0.00032 -0.00043 0.00076 0.00012 -0.00035 0.00023 -0.00022 -0.00002 0.00024 0.00001 -0.00003 0.00002 -0.00016 0.00002 0.00014 0.00006 0.00010 -0.00016 0.00012 0.00013 0.00056 -0.00021 -0.00029 -0.00029 0.00030 -0.00038 -0.00005 0.00004 -0.00001 0.00008 0.00011 0.00036 0.00039 0.00050 -0.00022 0.00021 -0.00051 -0.00021 -0.00007 0.00076 0.00089 0.00024 0.00010 0.00021 0.00007 -0.00010 -0.00003 -0.00007 0.00000 -0.00016 -0.00012 -0.00003 0.00001 0.00002 0.00004 -0.00005 -0.00003 -0.00002 0.00001 -0.00006 -0.00003 0.00003 -0.00001 0.00001 -0.00003 2.64295 2.79542 2.43436 2.47854 2.37316 2.64535 2.63242 1.96022 2.77636 2.72333 2.69725 2.68176 2.65218 2.06284 2.64636 2.06506 2.68295 2.06981 2.06694 2.08414 2.08414 2.07595 2.00759 2.22260 2.00214 2.05844 2.12449 2.07782 2.08088 2.10455 2.13128 2.04736 2.14088 2.02764 2.11467 2.10863 2.06311 2.11145 2.09941 2.05791 2.12587 2.11621 2.07487 2.09211 2.08011 2.09749 2.10559 2.16945 1.87410 2.23963 1.92544 1.92545 1.82499 1.90791 1.93953 1.93953 0.00021 3.14134 1.05491 -1.05485 -3.14156 -3.14152 0.00008 0.00021 -3.14137 -3.14127 -0.00016 0.00018 3.14128 -3.14145 0.00021 0.00012 -3.14141 0.00013 -3.14153 -3.14147 0.00005 3.14153 -0.00003 -0.00005 3.14158 3.14150 -0.00006 -0.00003 -3.14159 0.00001 -3.14157 3.14157 -0.00001 -0.00001 -3.14159 3.14155 -0.00002 0.00002 -3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000531 0.000115 0.002414 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.820277e-06 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 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 14 14 14 13 14 6 6 13 7 13 17 8 8 9 10 11 15 12 16 12 18 19 20 21 22 1.3982 1.4793 1.2878 1.3113 1.2556 1.3999 1.393 1.0376 1.4681 1.4412 1.4273 1.4194 1.4032 1.0916 1.4002 1.0928 1.4197 1.0953 1.0937 1.1027 1.1027 1.0985 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 13 7 7 13 2 2 3 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 4 1 1 1 20 20 21 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 13 17 17 3 8 8 8 9 9 7 10 10 11 15 15 12 16 16 12 18 18 11 19 19 4 5 5 20 21 22 21 22 22 115.0447 127.292 114.6917 118.0163 121.6926 119.0578 119.2495 120.5571 122.1093 117.3336 122.682 116.1999 121.1182 120.8086 118.227 120.9644 120.3 117.9102 121.7898 121.249 118.8832 119.8677 119.1906 120.176 120.6334 124.297 107.3725 128.3305 110.3127 110.3126 104.5322 109.3272 111.1435 111.1436 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 14 14 13 13 13 13 13 17 17 7 7 17 17 2 2 3 3 5 5 9 9 5 5 8 8 6 6 7 7 7 7 15 15 8 8 16 16 9 9 18 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 14 14 14 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 5 20 21 22 8 9 8 9 1 4 1 4 7 10 7 10 6 10 6 10 11 15 11 15 12 16 12 16 12 18 12 18 11 19 11 19 10 19 10 -0.0051 180.0077 60.4452 -60.4407 -179.9978 -180.0009 -0.0019 -0.0086 -180.0096 -180.01 0.0034 -0.0021 180.0114 -179.9799 0.016 -0.0369 -180.041 -0.0063 -180.0021 -180.0054 -0.0012 180.0022 0.0003 0.0012 179.9994 180.0042 0.0035 0.0002 -180.0004 -0.0004 -180.0008 180.0015 0.0012 0.0006 -180.0004 180.0013 0.0003 -0.0005 -179.9995 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:14,11,12,9,10,7,8,13,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s5;s6s7;s7;s8;s9;s10s11;s1s4s5;s1;s9;s10;s5;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.060582 0.000000 4.083106 2.155380 0.000000 2.292665 6.436017 4.976729 0.000000 2.235682 4.162131 2.614303 2.369034 0.000000 4.863152 1.218693 1.231757 5.246262 2.947452 0.000000 3.598404 3.619204 2.844275 2.989857 1.408968 2.544725 0.000000 4.667736 2.302905 2.315952 4.400808 2.454731 1.459656 1.422512 0.000000 4.288585 4.744750 4.254869 2.843736 2.462900 3.813413 1.418332 2.442883 0.000000 5.980607 2.680146 3.567610 5.350484 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0.11161 0.02093 0.00642 -0.00175 0.02075 -0.00210 -0.00172 0.00060 0.00064 -0.00063 0.00038 0.00466 0.00162 0.00582 -0.00367 -0.00043 -0.00053 0.00002 0.00001 -0.00037 0.00012 0.00034 -0.00013 0.00015 0.00048 0.00238 0.00022 0.00017 0.00015 0.00039 -0.00049 0.00178 0.00021 -0.00548 -0.00433 -0.00086 0.00015 0.00147 0.00537 0.00837 0.01230 0.00823 -0.01010 0.00000 -0.00954 0.00234 0.01158 0.01031 0.00000 -0.02434 -0.00462 -0.02508 0.11127 0.00003 0.11322 0.00000 0.01927 -0.05704 -0.12028 0.00000 0.00000 -0.00001 -0.01006 0.00000 -0.00078 0.01456 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.19136 0.14364 0.00293 -0.47163 0.16838 0.12717 -0.11885 -0.75226 0.51470 -0.79980 1.44431 0.00050 0.49051 0.68353 -0.40883 0.00006 -0.13330 0.46665 -0.19029 0.00003 -0.51867 0.17728 0.00019 -0.35520 -0.37676 -0.88901 0.00096 0.43145 0.00012 -0.78227 -0.05162 -0.23667 -0.55691 0.00244 0.06653 0.21379 -0.00010 0.73441 -0.64489 0.24954 0.00009 0.19886 0.00003 0.04783 -0.50313 -0.12784 0.05451 -0.00006 -0.09744 0.10729 0.11425 -0.04156 -0.00002 -0.16473 -0.13393 -0.00009 -0.12979 0.00096 0.57424 -0.06498 0.27202 -0.00011 -1.35806 0.44124 -0.37377 -0.48359 -0.05485 -0.07981 -0.21135 0.29178 -0.26335 -0.00022 0.03231 1.95025 0.99420 0.22703 -0.53373 -0.76846 -0.30539 -0.44842 -0.04850 0.29421 -0.04434 0.10031 0.42776 0.00530 -0.01927 -0.02916 0.01777 -0.11247 0.01626 0.00965 -0.00729 -0.00034 0.01133 -0.00550 -0.01881 -0.00001 0.05015 0.00701 0.00068 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85936 0.94864 0.87573 0.98777 1.17052 1.28429 0.16477 0.37754 0.48121 1.13259 0.85893 0.98202 0.90978 1.00089 1.29857 1.05203 0.20821 0.38182 0.35168 1.13255 0.85900 0.97356 0.92029 1.04118 1.24887 1.07451 0.22754 0.37466 0.38217 1.13243 0.85925 0.97123 0.83354 1.28387 1.07742 1.06047 0.40640 0.21947 0.38989 1.15912 0.83113 0.82036 0.76043 0.94101 1.02356 1.15505 0.10104 0.22689 0.46727 1.15948 0.83054 0.89934 0.56030 0.96605 1.03047 0.99061 0.03082 0.19060 0.29382 1.17439 0.81400 0.76886 0.29872 0.84767 0.93602 0.79196 -0.08351 -0.09892 0.18660 1.17425 0.81393 0.75635 0.37245 0.94582 0.77647 0.89161 -0.09759 -0.01579 0.23869 1.17430 0.81407 0.75121 0.55094 0.97460 0.89803 0.77416 0.09729 0.03835 0.23419 1.17437 0.81403 0.75642 0.55489 0.93543 0.94484 0.74172 0.12341 0.07656 0.21667 1.17442 0.81405 0.75969 0.54293 0.92537 0.95586 0.72687 -0.03866 0.14377 0.22819 1.17435 0.81415 0.75331 0.52321 0.93976 0.92336 0.77100 0.09225 -0.00872 0.24058 1.17444 0.81430 0.80099 0.12404 0.85307 0.85689 0.79279 0.08991 0.08238 0.15007 1.17435 0.81430 0.75464 0.66658 0.68333 0.97500 0.98585 0.06141 0.18338 0.19690 0.50029 0.18930 0.50543 0.21203 0.45348 0.15445 0.51554 0.24349 0.51644 0.24030 0.51360 0.24403 0.51360 0.24403 0.51371 0.24765 1.4013 -2.8402 -0.0004 3.1671 -66.1266 -87.7527 -80.8431 12.7312 0.0009 -0.0003 12.1142 -9.5119 -2.6023 12.7312 0.0009 -0.0003 54.5634 -40.7906 -0.0379 -6.8405 -7.6098 -0.0142 2.2572 8.3529 -0.0175 0.0065 -2259.6136 -1164.4024 -83.8311 142.8010 0.0468 98.0162 -0.0214 0.0368 -0.0092 -691.8749 -471.8838 -211.7375 -0.0106 0.0176 -19.1117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:14,11,12,9,10,7,8,13,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s5;s6s7;s7;s8;s9;s10s11;s1s4s5;s1;s9;s10;s5;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.083434 0.000000 3.985473 2.269896 0.000000 2.347332 6.537677 4.981761 0.000000 2.249138 4.231118 2.613770 2.384604 0.000000 4.828384 1.287819 1.311317 5.271926 2.945719 0.000000 3.614079 3.703579 2.887802 3.022579 1.399854 2.552847 0.000000 4.682004 2.377008 2.399166 4.451240 2.467358 1.468058 1.441166 0.000000 4.355486 4.826316 4.308540 2.912788 2.474022 3.823043 1.427295 2.450129 0.000000 6.014071 2.724233 3.650758 5.430633 3.767053 2.451512 2.491194 1.419411 2.830589 0.000000 5.745893 4.985228 5.088489 4.251358 3.750885 4.274659 2.461273 2.808741 1.403244 2.432056 0.000000 6.465055 4.124278 4.838731 5.358603 4.270445 3.751857 2.870752 2.445541 2.459959 1.400183 1.419661 0.000000 1.398233 5.618293 3.850571 1.255565 1.392998 4.330998 2.502589 3.791912 3.004189 4.990796 4.405920 5.244275 0.000000 1.479251 7.562588 5.450327 2.748667 3.616940 6.305166 4.900187 6.082848 5.382927 7.365147 6.783847 7.671954 2.427837 0.000000 4.073346 5.803490 4.983993 2.156934 2.696989 4.711675 2.168575 3.437263 1.091645 3.922229 2.176479 3.452370 2.676512 4.845888 0.000000 6.838102 2.322102 3.911299 6.460280 4.624646 2.602932 3.463691 2.158937 3.922821 1.092782 3.438133 2.183301 5.924818 8.241200 5.014388 0.000000 2.335672 3.749879 1.769039 3.268714 1.037642 2.493603 2.061517 2.583274 3.368724 3.997547 4.522475 4.786998 2.091662 3.813956 3.717725 4.667130 0.000000 6.445711 6.052710 6.164878 4.648622 4.628184 5.369826 3.444862 3.904000 2.157196 3.424937 1.095278 2.182607 5.059068 7.329523 2.494054 4.349836 5.483275 0.000000 7.554652 4.759371 5.790490 6.362182 5.364187 4.618312 3.964477 3.438235 3.449558 2.167110 2.189540 1.093742 6.317855 8.743487 4.355852 2.525698 5.863157 2.522432 0.000000 2.129961 8.007435 5.977315 2.733551 3.979695 6.742891 5.149172 6.398236 5.460227 7.611973 6.829697 7.804347 2.720984 1.102732 4.818811 8.529289 4.309365 7.283601 8.849625 0.000000 2.129961 8.007451 5.977087 2.733550 3.979755 6.742974 5.149295 6.398379 5.460376 7.612156 6.829886 7.804551 2.720950 1.102732 4.818941 8.529473 4.309464 7.283799 8.849846 1.799152 0.000000 2.051930 7.920464 5.702364 3.813380 4.300052 6.716481 5.663200 6.713268 6.310186 8.061364 7.712666 8.502776 3.307118 1.098516 5.861513 8.861628 4.252551 8.323661 9.588749 1.815667 1.815669 0.000000 1.0869925 0.4617222 0.3247471 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4609 LenP2D= 15846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.94D-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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.716681219511 -718.710280300379 0.006400919133 -716.341259614265 2.369020686113 -718.773185207401 -2.431925593136 -719.027253368157 -0.254068160756 -718.560290392825 0.466962975332 -719.046762334693 -0.486471941867 -719.098292856589 -0.051530521897 -719.101419108458 -0.003126251869 -719.102041960068 -0.000622851609 -719.102076620417 -0.000034660349 -719.102080252487 -0.000003632070 -719.102040018502 0.000040233985 -719.102027980385 0.000012038117 -719.102041626808 -0.000013646423 -719.102042198705 -0.000000571897 -719.102042193509 0.000000005196 -719.102042262288 -0.000000068779 -719.102042264472 -0.000000002185 -719.102042264651 -0.000000000178 -719.102042264679 -0.000000000028 -719.102042264688 -0.000000000009 -719.102042265 22 7.167894892959e+02 -3.430893431098e+03 1.121090952107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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. 5.51324588e-01 -1.11742380e+00 -1.37984642e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004187133 0.012801378 -0.000002567 -0.087789913 0.038944311 0.000017510 0.082198019 0.051077223 -0.000013083 0.015581951 -0.064815654 0.000004504 0.007662252 0.002171285 -0.000002440 0.005399314 -0.070435748 -0.000004223 0.016662497 0.014097936 -0.000003052 -0.010608310 -0.019451480 -0.000000646 0.016134580 -0.006661188 -0.000000890 -0.007093600 0.019349013 0.000003230 -0.009040556 -0.009608398 -0.000000037 -0.005537195 -0.013152094 -0.000000575 -0.030780670 0.060785962 0.000000901 0.002521790 0.009161067 -0.000001910 -0.004379954 0.005189477 0.000000424 0.003625907 -0.000659436 -0.000000642 -0.003638811 -0.017530473 0.000001886 0.001014219 -0.001177138 0.000000263 -0.003424496 -0.000750772 -0.000000073 0.004285281 -0.003546025 -0.002837257 0.004283787 -0.003545936 0.002838583 0.007111043 -0.002243310 0.000000093 0.087789913 0.023226078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -719.120878545531 -719.121156450290 -0.000277904760 -719.121156554889 -0.000000104598 -719.121153421763 0.000003133126 -719.121157389651 -0.000003967888 -719.121159972738 -0.000002583086 -719.121139894298 0.000020078439 -719.121140078944 -0.000000184645 -719.121140027830 0.000000051114 -719.121140088097 -0.000000060267 -719.121140089855 -0.000000001758 -719.121140091149 -0.000000001294 -719.121140091202 -0.000000000053 -719.121140091181 0.000000000021 -719.121140091 14 7.159770760462e+02 -3.408956732914e+03 1.110681465025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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 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 -18.820386 -18.808516 -18.807691 -18.772340 -14.220382 -14.061688 -10.070061 -10.001824 -9.987424 -9.961091 -9.942458 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0.836922 0.871195 0.877140 0.918141 0.933676 0.938669 0.980149 0.993132 1.035213 1.038326 1.046983 1.074685 1.118213 1.144393 1.175548 1.236484 1.244939 1.322548 1.371753 1.407932 1.463872 1.571139 1.654525 1.694417 1.741512 22.236619 22.362143 22.495086 22.527347 22.550645 22.630915 22.640161 22.739810 31.336468 31.484263 41.445370 41.489691 41.518629 41.545972 29.116289 29.116757 29.116707 29.117262 22.047087 22.043430 15.959015 15.956727 15.954217 15.958541 15.954192 15.955513 15.955487 15.953942 2.480272 2.422086 2.782201 2.782797 2.052732 1.688770 1.826428 1.713127 1.791567 1.907400 1.612174 1.789534 1.612782 1.694960 2.201394 1.759793 1.673620 2.059069 1.361844 1.534901 2.030575 1.335999 1.812798 1.205495 1.789489 1.462388 1.241956 1.446565 2.087354 1.464488 2.385520 2.397582 2.245814 1.408559 2.512820 2.568535 1.639983 2.458539 1.722153 1.791564 2.240471 2.235261 2.848267 1.940558 2.015086 1.471121 1.736727 1.738853 1.655514 1.925283 1.505227 1.897242 1.117962 2.223235 1.664731 1.992476 1.794914 1.108882 2.319337 1.971128 1.396560 1.269495 1.624039 1.783973 1.284127 2.167594 1.306378 1.385589 2.234787 2.113092 1.375310 2.392956 1.671162 1.771366 1.544319 1.614525 2.194863 1.540102 2.244718 2.377138 2.078979 1.646173 2.448342 3.316951 2.016741 2.127045 2.507720 2.209500 2.085560 1.982131 3.204670 2.122827 2.404691 2.674780 2.902529 2.535651 2.657688 2.332238 2.431720 2.696578 2.384006 2.674676 2.346794 2.867048 2.911042 2.618627 2.849569 2.906367 2.794312 2.946359 2.873672 2.508302 2.850518 2.663675 2.659530 2.955442 2.738465 2.764753 3.171413 2.732353 2.936261 3.899927 3.347514 3.523976 4.884464 5.070833 5.264864 5.329742 57.410706 57.396425 57.391161 57.410909 57.402479 57.395918 57.398965 57.382185 80.066008 80.072882 105.851360 105.848312 105.843234 105.838586 7.159770760462D+02 PT996.300S 2018-04-18T19:50:47.000+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 O O O O N N C C C C C C C C H H H H H H H H -0.282168 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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|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 -18.82039 -18.80852 -18.80769 -18.77234 -14.22038 -14.06169 -10.07006 -10.00182 -9.98742 -9.96109 -9.94246 -9.94132 -9.93428 -9.93074 -1.11608 -1.03135 -0.96003 -0.94936 -0.89706 -0.81578 -0.75227 -0.71776 -0.67431 -0.64743 -0.60566 -0.57100 -0.55007 -0.50568 -0.49784 -0.48724 -0.47688 -0.46319 -0.44421 -0.44395 -0.42428 -0.41258 -0.40876 -0.39601 -0.39142 -0.36060 -0.35993 -0.34406 -0.32514 -0.30606 -0.27631 -0.27007 -0.26997 -0.26369 -0.25284 -0.24391 -0.22642 -0.14591 -0.07124 -0.05476 -0.01601 0.02767 0.04697 0.07968 0.08456 0.08712 0.10843 0.11366 0.12792 0.13151 0.15044 0.16430 0.16517 0.17027 0.17826 0.18271 0.20420 0.21248 0.22590 0.23298 0.23616 0.24351 0.25119 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0.00902 0.00665 0.00079 0.01035 -0.00733 -0.01907 -0.00104 0.04651 0.01408 0.00363 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13238 0.85933 0.95088 0.88676 0.98205 1.15610 1.28231 0.18035 0.37513 0.48187 1.13276 0.85882 0.99139 0.93349 0.96711 1.27310 1.04741 0.23022 0.39495 0.36868 1.13272 0.85889 0.98295 0.94453 0.99224 1.22957 1.07678 0.23425 0.39830 0.40423 1.13252 0.85918 0.97424 0.85573 1.27934 1.04563 1.05839 0.42016 0.23871 0.40316 1.15909 0.83113 0.82309 0.74278 0.94777 1.04372 1.14636 0.08227 0.21727 0.45621 1.15966 0.83048 0.89244 0.65213 0.93839 1.00059 0.96910 0.03722 0.17793 0.31331 1.17439 0.81402 0.76822 0.31015 0.84335 0.93412 0.79005 -0.08818 -0.08989 0.18773 1.17431 0.81395 0.75778 0.38228 0.94359 0.76333 0.88499 -0.09979 -0.04879 0.23689 1.17433 0.81408 0.75250 0.55849 0.96917 0.89390 0.76873 0.10347 0.04509 0.23538 1.17439 0.81404 0.75751 0.56217 0.93313 0.94149 0.73876 0.11657 0.07695 0.21652 1.17445 0.81407 0.76058 0.54965 0.91683 0.95378 0.72133 -0.03965 0.13802 0.23022 1.17438 0.81417 0.75357 0.53656 0.93710 0.91429 0.76481 0.08988 -0.00231 0.24211 1.17450 0.81433 0.80134 0.14738 0.84296 0.84339 0.78504 0.09269 0.07651 0.15842 1.17437 0.81433 0.75254 0.67232 0.67468 0.97202 0.98195 0.06185 0.18742 0.20050 0.50340 0.18241 0.50631 0.20565 0.45918 0.15611 0.51404 0.24572 0.51369 0.24298 0.51001 0.24591 0.51001 0.24591 0.51254 0.24699 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 O O O O N N C C C C C C C C H H H H H H H H -0.287167 -0.197922 -0.254465 -0.267069 -0.449689 0.028753 0.356037 0.191461 -0.315147 -0.331526 -0.219294 -0.224553 0.263424 -0.491974 0.314192 0.288036 0.384701 0.240249 0.243330 0.244072 0.244077 0.240471 0.00000 4.28100701e-01 -1.25329039e+00 -7.75242707e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0881 -3.1855 -0.0020 3.3663 -65.0165 -88.8930 -81.3546 14.0139 0.0000 -0.0047 13.4049 -10.4717 -2.9332 14.0139 0.0000 -0.0047 55.8407 -44.8403 -0.0489 -8.5654 -5.4795 -0.0237 2.0958 8.2534 -0.0308 0.0062 -2241.1240 -1196.0883 -84.6824 148.9037 0.0064 92.4062 -0.0744 0.0118 -0.0278 -704.5162 -482.2974 -218.2824 -0.0128 0.0081 -22.4234 0 -719.1211401 7.119E-9 1.572E-4 9.9661933,-7.7854284,-2.180765,10.4189697,0.0000284,-0.0035219 C01 [X(C8H8N2O4)] 0.4281007 -1.2532904 -0.0007752 @ 0.000102173 0.000157355 0.000007021 -0.000357767 0.000120956 -0.000041620 0.000513979 0.000177239 -0.000050674 0.000062013 -0.000301122 0.000012419 -0.000215540 0.000013754 -0.000006861 -0.000231692 0.000234418 0.000121180 0.000037906 0.000140903 -0.000000801 -0.000075853 -0.000752769 -0.000025626 0.000060973 0.000007968 -0.000000253 0.000099688 0.000218449 -0.000007814 -0.000033872 -0.000116259 -0.000000577 -0.000094205 -0.000046734 0.000002499 0.000012315 0.000298087 -0.000030459 -0.000121554 0.000108617 0.000001589 -0.000012405 0.000055788 0.000001112 0.000003143 0.000026927 0.000000159 0.000131503 -0.000209985 0.000018425 -0.000012463 -0.000009686 -0.000000106 -0.000024129 -0.000004992 0.000000501 0.000042987 -0.000048005 -0.000072426 0.000044011 -0.000047468 0.000072020 0.000068789 -0.000023440 0.000000292 188.0965999999999 AuxInfo=1/0/N:14,11,12,9,10,7,8,13,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s5;s6s7;s7;s8;s9;s10s11;s1s4s5;s1;s9;s10;s5;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000298751 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:14,11,12,9,10,7,8,13,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s5;s6s7;s7;s8;s9;s10s11;s1s4s5;s1;s9;s10;s5;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7778.inp" -scrdir="/scratch/" chk=000298751-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 000298751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 (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| 0.000755 0.000158 0.002415 0.001049 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.936299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.1769971939 156 368 156 51 51 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 22 22 22 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 0 188.0965999999999 AuxInfo=1/0/N:14,11,12,9,10,7,8,13,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s5;s6s7;s7;s8;s9;s10s11;s1s4s5;s1;s9;s10;s5;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.083434 0.000000 3.985473 2.269896 0.000000 2.347332 6.537678 4.981761 0.000000 2.249138 4.231118 2.613770 2.384604 0.000000 4.828384 1.287820 1.311317 5.271925 2.945718 0.000000 3.614079 3.703580 2.887803 3.022579 1.399853 2.552847 0.000000 4.682005 2.377009 2.399167 4.451240 2.467358 1.468058 1.441167 0.000000 4.355486 4.826317 4.308540 2.912788 2.474022 3.823043 1.427295 2.450129 0.000000 6.014072 2.724233 3.650759 5.430634 3.767053 2.451513 2.491195 1.419411 2.830589 0.000000 5.745894 4.985228 5.088488 4.251359 3.750885 4.274659 2.461273 2.808740 1.403244 2.432056 0.000000 6.465056 4.124278 4.838732 5.358603 4.270445 3.751858 2.870752 2.445541 2.459960 1.400183 1.419660 0.000000 1.398233 5.618293 3.850571 1.255565 1.392999 4.330997 2.502589 3.791912 3.004189 4.990796 4.405920 5.244276 0.000000 1.479251 7.562588 5.450327 2.748667 3.616941 6.305166 4.900187 6.082849 5.382927 7.365148 6.783847 7.671954 2.427837 0.000000 4.073346 5.803491 4.983993 2.156935 2.696989 4.711675 2.168575 3.437263 1.091644 3.922230 2.176480 3.452370 2.676512 4.845889 0.000000 6.838102 2.322103 3.911300 6.460280 4.624646 2.602932 3.463691 2.158936 3.922821 1.092782 3.438132 2.183301 5.924818 8.241201 5.014388 0.000000 2.335673 3.749879 1.769038 3.268714 1.037642 2.493602 2.061516 2.583274 3.368724 3.997547 4.522475 4.786998 2.091662 3.813957 3.717725 4.667130 0.000000 6.445712 6.052711 6.164879 4.648623 4.628184 5.369826 3.444862 3.904000 2.157196 3.424938 1.095279 2.182607 5.059068 7.329523 2.494054 4.349837 5.483275 0.000000 7.554652 4.759371 5.790490 6.362182 5.364187 4.618312 3.964477 3.438234 3.449558 2.167109 2.189540 1.093742 6.317855 8.743487 4.355853 2.525698 5.863157 2.522433 0.000000 2.129961 8.007435 5.977315 2.733551 3.979695 6.742891 5.149172 6.398236 5.460227 7.611974 6.829697 7.804347 2.720984 1.102732 4.818811 8.529289 4.309365 7.283601 8.849625 0.000000 2.129960 8.007451 5.977087 2.733550 3.979756 6.742974 5.149294 6.398379 5.460376 7.612156 6.829886 7.804551 2.720950 1.102733 4.818941 8.529473 4.309464 7.283799 8.849846 1.799152 0.000000 2.051929 7.920464 5.702364 3.813380 4.300052 6.716481 5.663200 6.713268 6.310186 8.061364 7.712666 8.502776 3.307117 1.098516 5.861513 8.861628 4.252551 8.323661 9.588749 1.815668 1.815670 0.000000 C8H8N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:14,11,12,9,10,7,8,13,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s5;s6s7;s7;s8;s9;s10s11;s1s4s5;s1;s9;s10;s5;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0869924 0.4617221 0.3247471 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= 5050 NPrTT= 26424 LenC2= 4609 LenP2D= 15846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.94D-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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.710933819942 -718.712607368778 -0.001673548836 -716.390937249340 2.321670119438 -718.735919223344 -2.344981974003 -718.862434082595 -0.126514859251 -718.971380861243 -0.108946778648 -719.062202475725 -0.090821614481 -719.114212710500 -0.052010234775 -719.119524077215 -0.005311366715 -719.121067671926 -0.001543594711 -719.121141074577 -0.000073402651 -719.121160666071 -0.000019591494 -719.121166291520 -0.000005625449 -719.121168731100 -0.000002439580 -719.121136141641 0.000032589458 -719.121130470846 0.000005670795 -719.121136531665 -0.000006060819 -719.121136929552 -0.000000397887 -719.121136973559 -0.000000044007 -719.121137002732 -0.000000029173 -719.121137004848 -0.000000002116 -719.121137005112 -0.000000000264 -719.121137005148 -0.000000000036 -719.121137005166 -0.000000000018 -719.121137005 24 7.159770834441e+02 -3.408956651483e+03 1.110681433839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 6.20D+02 1.55D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 7.11D+02 8.28D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 1.70D+00 1.34D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 1.26D-03 4.72D-03. 55 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 2.75D-07 6.36D-05. 13 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 2.07D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 4.09D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.888 -2.435 145.578 -0.003 0.006 50.006 401.245 17.327 346.048 -0.025 0.019 72.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT866.600S 2018-04-18T19:54:50.000+02:00 -18.82039 -18.80851 -18.80769 -18.77234 -14.22038 -14.06169 -10.07006 -10.00182 -9.98742 -9.96109 -9.94246 -9.94132 -9.93428 -9.93074 -1.11608 -1.03135 -0.96003 -0.94936 -0.89706 -0.81578 -0.75227 -0.71776 -0.67431 -0.64743 -0.60566 -0.57100 -0.55007 -0.50568 -0.49784 -0.48724 -0.47688 -0.46319 -0.44421 -0.44395 -0.42428 -0.41258 -0.40876 -0.39601 -0.39143 -0.36060 -0.35993 -0.34406 -0.32514 -0.30606 -0.27631 -0.27007 -0.26997 -0.26368 -0.25284 -0.24391 -0.22642 -0.14591 -0.07124 -0.05476 -0.01601 0.02767 0.04697 0.07968 0.08456 0.08712 0.10843 0.11366 0.12792 0.13151 0.15044 0.16430 0.16517 0.17027 0.17826 0.18271 0.20420 0.21248 0.22590 0.23298 0.23616 0.24351 0.25119 0.27138 0.27913 0.28458 0.30408 0.30633 0.31147 0.33456 0.33572 0.34812 0.35490 0.36570 0.36793 0.36887 0.38763 0.39952 0.40675 0.42152 0.44671 0.46210 0.48921 0.50282 0.51845 0.53361 0.54393 0.56904 0.57756 0.58070 0.59011 0.60800 0.62591 0.66625 0.66910 0.68880 0.70349 0.71873 0.72160 0.75402 0.77985 0.80091 0.80553 0.83692 0.87120 0.87714 0.91814 0.93367 0.93867 0.98015 0.99313 1.03521 1.03832 1.04698 1.07469 1.11821 1.14439 1.17555 1.23648 1.24494 1.32255 1.37175 1.40793 1.46387 1.57114 1.65453 1.69442 1.74151 22.23662 22.36214 22.49508 22.52735 22.55065 22.63092 22.64016 22.73981 31.33647 31.48426 41.44537 41.48969 41.51863 41.54597 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 O O O O N N C C C C C C C C H H H H H H H H -0.287169 -0.197924 -0.254468 -0.267073 -0.449704 0.028759 0.356024 0.191463 -0.315149 -0.331513 -0.219288 -0.224558 0.263443 -0.491985 0.314199 0.288034 0.384703 0.240248 0.243331 0.244074 0.244078 0.240475 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 O O O O N N C C C C C C C C -0.287169 -0.197924 -0.254468 -0.267073 -0.065001 0.028759 0.356024 0.191463 -0.000951 -0.043479 0.020960 0.018773 0.263443 0.236643 0.00000 4.39227310e-01 1.24943777e+00 7.75901848e-04 1.85888476e+02 -2.43459629e+00 1.45577609e+02 -3.02764662e-03 6.01994148e-03 5.00055500e+01 -13.8758 -8.9911 -4.7916 -0.0005 -0.0003 0.0005 29.8339 51.0894 63.1137 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 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 28.9729 51.0055 63.1092 101.3332 112.8198 130.4844 175.9016 237.2819 276.8414 277.5676 330.7470 345.5197 415.3997 424.3164 523.4826 525.9148 599.7128 658.2406 663.6818 683.4309 699.0110 721.9006 781.6074 782.6667 841.8316 892.9789 901.5609 908.2419 982.8995 1005.4748 1022.3804 1037.3438 1069.5071 1118.9663 1134.8169 1145.2540 1154.7304 1181.3569 1208.5123 1242.3717 1309.4013 1346.6366 1384.0413 1425.6439 1438.9631 1452.0455 1465.4242 1481.7850 1524.5875 1585.2004 1618.4445 1654.3352 3007.0601 3109.4098 3146.4380 3153.2633 3167.2495 3186.6342 3191.1384 3274.0923 1.2087 5.2285 5.0685 5.8940 4.9966 4.1249 5.2385 6.2033 5.8125 5.4346 9.2678 6.9046 8.8085 3.7591 7.7430 3.4250 6.2871 8.1806 5.6309 6.0906 9.6022 4.7468 9.4162 1.3585 6.0039 1.3628 7.4787 1.1131 1.3397 1.3175 6.8120 2.9741 2.8753 1.2557 2.7143 1.7110 1.5839 1.2486 5.4367 1.6956 2.6080 3.4016 4.5583 1.2373 2.6324 1.0495 1.0594 2.8980 2.6055 4.1737 6.2755 7.3015 1.0297 1.1049 1.0881 1.1046 1.0919 1.0942 1.0981 1.0790 0.0006 0.0080 0.0119 0.0357 0.0375 0.0414 0.0955 0.2058 0.2625 0.2467 0.5973 0.4857 0.8955 0.3988 1.2501 0.5581 1.3323 2.0884 1.4613 1.6761 2.7643 1.4575 3.3892 0.4903 2.5069 0.6403 3.5815 0.5410 0.7626 0.7847 4.1952 1.8856 1.9378 0.9263 2.0595 1.3222 1.2443 1.0267 4.6783 1.5420 2.6346 3.6344 5.1446 1.4816 3.2115 1.3038 1.3405 3.7491 3.5682 6.1793 9.6848 11.7736 5.4860 6.2942 6.3466 6.4711 6.4538 6.5465 6.5887 6.8149 0.2163 0.1705 5.7917 0.0618 3.2972 0.8971 6.9117 10.3241 17.3571 1.7019 2.8594 4.7738 0.5640 1.0094 1.4575 12.5104 0.9887 5.4208 14.2461 6.1201 4.1818 12.4832 12.5230 79.7538 1.9168 6.2715 3.6830 108.1238 4.9331 1.6685 122.1277 7.8628 14.3431 0.2925 202.7682 106.3549 31.8152 79.6339 380.4972 107.3443 89.8156 363.3239 53.9777 18.7844 41.0646 15.0031 19.9168 77.5756 350.6284 297.2538 124.4265 185.4939 42.0443 26.2330 8.2854 13.6225 7.4965 4.7792 12.0624 143.1956 8 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