Gaussian 09 GINC-KIMIK2069 CBGUSER 000136937 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:12,11,9,10,6,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20ON2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s2s3;s6;s7;s9s10;s8;s6;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1974.inp" -scrdir="/scratch/" chk=000136937.chk nprocshared=4 mem=3GB #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 000136937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 6 6 7 7 8 9 9 10 10 11 12 12 12 3 5 5 8 8 5 6 7 9 13 10 14 12 11 15 11 16 17 18 19 20 1.4007 1.3554 1.3039 1.3645 1.3364 1.4428 1.3949 1.3948 1.3949 1.0869 1.3949 1.0874 1.4668 1.3949 1.0862 1.3948 1.0862 1.0861 1.0946 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 5 5 6 1 1 2 4 4 9 4 4 10 2 2 3 6 6 11 7 7 11 9 9 10 8 8 8 18 18 19 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 8 8 6 7 7 2 4 4 9 13 13 10 14 14 3 12 12 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 105.7641 101.0913 102.6079 119.9933 120.0047 120.002 114.7545 115.3177 129.9279 119.9952 122.1868 117.818 120.0028 121.2614 118.7358 115.7822 122.2029 122.0149 120.0045 120.0344 119.9611 120.0009 120.016 119.9832 119.9946 120.0001 120.0053 110.7338 110.7328 111.0847 108.3771 107.9002 107.896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 8 8 5 5 1 1 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 2 2 2 3 3 3 6 6 15 15 7 7 16 16 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 3 5 5 5 5 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 8 2 4 1 4 3 12 2 12 1 2 1 2 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 18 19 20 18 19 20 10 17 10 17 9 17 9 17 0.0365 -0.0295 179.9639 0.0082 -179.984 0.0185 -179.9726 -0.0354 179.9557 -0.0104 179.9817 179.9899 -0.018 179.9813 -0.0042 -0.019 179.9955 -179.9813 0.0043 0.019 -179.9954 0.0047 -179.9892 179.9909 -0.003 -0.0047 179.9892 -179.9908 0.0032 119.8299 -119.923 -0.0495 -60.1606 60.0865 179.96 0.0095 -179.9973 -179.9966 -0.0034 -0.0095 179.9973 179.9966 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3656 LenP2D= 12996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.09D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01205 0.01522 0.01631 0.01962 0.01988 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02206 0.02537 0.07521 0.07687 0.13743 0.16000 0.16000 0.16000 0.16000 0.16004 0.16044 0.16071 0.19539 0.22010 0.22089 0.23564 0.24935 0.25045 0.25227 0.32385 0.34288 0.34300 0.34340 0.35065 0.35150 0.35253 0.35259 0.35290 0.35836 0.37387 0.40663 0.42266 0.42639 0.46292 0.46482 0.46493 0.48182 0.51514 0.54192 0.55908 0.64476 RFO step: Lambda=-3.78375913D-06. 1 2 0.00054578 0.00000026 0.00000043 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.78659 2.66477 2.53044 2.65451 2.56276 2.75709 2.68634 2.68721 2.66278 2.06834 2.66137 2.06823 2.83363 2.67432 2.06943 2.67534 2.06945 2.07007 2.08514 2.08512 2.07891 1.85270 1.82285 1.79526 2.11142 2.07703 2.09473 1.95189 2.07782 2.25347 2.09005 2.08561 2.10753 2.09057 2.07417 2.11844 2.00207 2.14861 2.13250 2.09837 2.08996 2.09485 2.09805 2.09019 2.09495 2.09460 2.09409 2.09450 1.93954 1.93954 1.90247 1.87760 1.90196 1.90203 0.00023 -0.00017 3.14149 0.00004 3.14156 0.00013 -3.14153 -0.00022 3.14144 -0.00010 3.14157 3.14150 -0.00002 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 2.09547 -2.09744 -0.00094 -1.04619 1.04409 3.14059 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00001 0.00039 -0.00039 -0.00059 0.00025 -0.00019 0.00050 0.00015 0.00008 0.00029 0.00004 0.00029 0.00007 -0.00007 0.00027 0.00003 0.00022 0.00003 0.00008 0.00006 0.00006 0.00003 0.00041 -0.00010 -0.00068 0.00006 0.00000 -0.00006 -0.00002 0.00000 0.00002 0.00004 0.00016 -0.00020 0.00011 0.00009 -0.00020 0.00038 -0.00016 -0.00022 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00019 -0.00006 0.00019 0.00005 -0.00030 -0.00019 -0.00013 -0.00024 -0.00002 -0.00022 -0.00007 -0.00019 -0.00022 -0.00003 -0.00018 -0.00004 -0.00007 -0.00005 -0.00005 0.00001 0.00079 0.00000 -0.00071 -0.00011 0.00002 0.00008 -0.00054 0.00043 0.00011 -0.00005 -0.00020 0.00025 -0.00010 -0.00015 0.00025 0.00046 -0.00016 -0.00030 0.00001 -0.00003 0.00002 0.00003 -0.00006 0.00003 0.00002 -0.00004 0.00002 -0.00011 -0.00011 -0.00012 0.00003 0.00016 0.00016 -0.00006 0.00005 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00006 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00001 0.00008 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00195 -0.00060 -0.00087 0.00006 -0.00066 0.00122 0.00044 0.00029 0.00067 0.00009 0.00062 0.00021 0.00018 0.00062 0.00006 0.00052 0.00009 0.00021 0.00014 0.00014 0.00002 0.00003 -0.00036 -0.00117 0.00031 0.00001 -0.00032 0.00044 -0.00054 0.00010 0.00017 0.00084 -0.00101 0.00041 0.00052 -0.00093 0.00105 -0.00062 -0.00043 0.00000 0.00007 -0.00007 -0.00017 0.00027 -0.00010 -0.00008 0.00015 -0.00007 0.00025 0.00027 -0.00010 0.00014 -0.00029 -0.00029 -0.00037 0.00029 0.00016 -0.00008 0.00007 -0.00019 -0.00002 0.00035 0.00018 0.00009 -0.00007 0.00009 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00045 0.00007 -0.00018 -0.00026 0.00026 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00177 -0.00042 -0.00093 0.00025 -0.00061 0.00092 0.00025 0.00016 0.00043 0.00007 0.00040 0.00014 -0.00001 0.00041 0.00004 0.00034 0.00006 0.00014 0.00009 0.00009 0.00002 0.00082 -0.00036 -0.00188 0.00020 0.00003 -0.00023 -0.00010 -0.00011 0.00021 0.00012 0.00065 -0.00076 0.00031 0.00037 -0.00068 0.00151 -0.00078 -0.00073 0.00001 0.00004 -0.00005 -0.00014 0.00021 -0.00007 -0.00007 0.00011 -0.00005 0.00014 0.00016 -0.00023 0.00017 -0.00012 -0.00012 -0.00043 0.00033 0.00019 -0.00009 0.00008 -0.00022 -0.00002 0.00041 0.00021 0.00009 -0.00008 0.00010 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00040 0.00001 -0.00019 -0.00018 0.00023 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 2.78836 2.66436 2.52951 2.65476 2.56215 2.75801 2.68658 2.68737 2.66321 2.06841 2.66176 2.06837 2.83362 2.67473 2.06946 2.67567 2.06950 2.07022 2.08523 2.08521 2.07894 1.85352 1.82249 1.79338 2.11163 2.07706 2.09450 1.95180 2.07771 2.25368 2.09017 2.08626 2.10676 2.09088 2.07454 2.11776 2.00359 2.14783 2.13177 2.09838 2.09001 2.09480 2.09791 2.09040 2.09488 2.09454 2.09420 2.09445 1.93968 1.93970 1.90224 1.87777 1.90183 1.90191 -0.00020 0.00016 -3.14151 -0.00005 -3.14155 -0.00010 -3.14156 0.00019 -3.14154 0.00000 3.14149 -3.14159 -0.00009 -3.14159 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 2.09507 -2.09742 -0.00112 -1.04637 1.04432 3.14061 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000675 0.000156 0.003272 0.000546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.157125e-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 1 1 2 2 3 4 4 4 6 6 7 7 8 9 9 10 10 11 12 12 12 3 5 5 8 8 5 6 7 9 13 10 14 12 11 15 11 16 17 18 19 20 1.4746 1.4101 1.3391 1.4047 1.3562 1.459 1.4215 1.422 1.4091 1.0945 1.4083 1.0945 1.4995 1.4152 1.0951 1.4157 1.0951 1.0954 1.1034 1.1034 1.1001 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0 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 3 5 1 5 5 6 1 1 2 4 4 9 4 4 10 2 2 3 6 6 11 7 7 11 9 9 10 8 8 8 18 18 19 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 8 8 6 7 7 2 4 4 9 13 13 10 14 14 3 12 12 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 106.152 104.4417 102.8607 120.9756 119.0052 120.0192 111.8353 119.0504 129.1143 119.7509 119.4966 120.7525 119.781 118.8412 121.3778 114.7103 123.1063 122.1833 120.2278 119.7462 120.0261 120.2092 119.759 120.0317 120.0119 119.9823 120.0058 111.1274 111.1274 109.0035 107.5786 108.9741 108.9782 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0007|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 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 5 3 3 8 8 5 5 1 1 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 2 2 2 3 3 3 6 6 15 15 7 7 16 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 3 5 5 5 5 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 8 2 4 1 4 3 12 2 12 1 2 1 2 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 18 19 20 18 19 20 10 17 10 17 9 17 9 0.0131 -0.0098 -180.0061 0.0023 -180.0019 0.0072 -179.9966 -0.0127 -180.009 -0.0055 179.9989 -180.0054 -0.0009 -179.9996 0.0005 0.0003 180.0004 179.9998 -0.0003 -0.0001 179.9998 -0.0002 -180.0 -180.0003 -0.0002 -0.0002 179.9998 -180.0001 -0.0001 120.0617 -120.1743 -0.0537 -59.9423 59.8217 179.9423 -0.0001 179.9999 -180.0002 -0.0003 0.0003 -179.9997 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:12,11,9,10,6,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20ON2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s2s3;s6;s7;s9s10;s8;s6;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.239879 0.000000 1.400737 2.287779 0.000000 2.364604 2.489297 3.545556 0.000000 1.355381 1.303851 2.197886 1.442824 0.000000 2.719783 3.706384 4.106690 1.394872 2.457551 0.000000 3.649322 2.984395 4.654292 1.394752 2.457589 2.415909 0.000000 2.136620 1.364482 1.336373 3.491716 2.060664 4.450799 4.261365 0.000000 4.114643 4.897771 5.500137 2.415936 3.735741 1.394878 2.789628 5.778840 0.000000 4.780261 4.376960 5.920247 2.415925 3.735803 2.789728 1.394878 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5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13252 0.85897 0.97493 0.89594 0.98901 1.17820 1.22652 0.20160 0.30055 0.43737 1.15978 0.83018 0.89530 0.74893 0.92400 1.12979 0.89126 -0.05967 0.29232 0.28913 1.16026 0.82970 0.93767 0.81808 0.75510 1.06799 0.94359 0.03758 0.18570 0.28585 1.17425 0.81383 0.75654 0.42205 0.89688 0.94993 0.81139 -0.08191 -0.24046 0.21895 1.17437 0.81367 0.79753 0.28599 0.96529 0.78375 0.82227 -0.09724 0.14788 0.18695 1.17434 0.81399 0.75342 0.54404 0.93656 0.94892 0.74906 0.03468 0.15742 0.22354 1.17435 0.81398 0.75458 0.54792 0.93925 0.94544 0.74582 0.08352 0.15710 0.21907 1.17438 0.81392 0.79410 0.28358 0.92864 0.85718 0.79964 -0.02568 0.07776 0.22763 1.17437 0.81410 0.75546 0.51621 0.93111 0.94172 0.75406 0.01541 0.09228 0.23885 1.17437 0.81410 0.75558 0.51145 0.92809 0.94398 0.75460 -0.00068 0.10786 0.23991 1.17440 0.81411 0.75928 0.51121 0.95179 0.92337 0.74353 0.15463 -0.03349 0.23370 1.17410 0.81435 0.72686 0.68790 0.89110 0.93863 0.94536 0.15658 0.21579 0.20710 0.51608 0.21226 0.51550 0.21308 0.51967 0.24134 0.51955 0.24098 0.51980 0.24043 0.50887 0.24070 0.50889 0.24068 0.50870 0.23211 -1.6634 -1.2599 -0.0008 2.0867 -56.4128 -69.1912 -71.4477 -5.7400 -0.0006 0.0004 9.2711 -3.5073 -5.7638 -5.7400 -0.0006 0.0004 -14.9428 0.2302 -0.0009 -26.8604 -21.0474 -0.0127 9.5114 2.8594 0.0014 -0.0004 -2294.9276 -461.8118 -79.8049 -57.3849 0.0328 5.2382 -0.0047 0.0004 -0.0007 -508.3733 -466.2810 -102.8918 0.0002 0.0078 6.7505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,11,9,10,6,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20ON2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s2s3;s6;s7;s9s10;s8;s6;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.277318 0.000000 1.474601 2.324874 0.000000 2.472890 2.527198 3.693349 0.000000 1.410137 1.339051 2.306479 1.458992 0.000000 2.875391 3.783005 4.324256 1.421548 2.506860 0.000000 3.762943 3.000265 4.780049 1.422009 2.482491 2.462830 0.000000 2.214458 1.404705 1.356152 3.608717 2.168977 4.624467 4.342404 0.000000 4.284346 4.971211 5.728612 2.448325 3.790592 1.409084 2.832205 5.951411 0.000000 4.921094 4.407164 6.077995 2.448450 3.774213 2.832709 1.408335 5.735451 2.451793 0.000000 5.132894 5.224952 6.478096 2.826984 4.285831 2.448698 2.448286 6.419481 1.415191 1.415727 0.000000 3.673110 2.553940 2.500773 5.007843 3.613650 6.102991 5.538312 1.499490 7.403118 6.946519 7.769064 0.000000 2.517387 4.066296 3.980551 2.179665 2.727719 1.094518 3.450852 4.595143 2.181904 3.927169 3.445154 6.093471 0.000000 4.079987 2.663052 4.801141 2.172889 2.676282 3.446138 1.094460 4.067726 3.926450 2.187775 3.448960 5.040178 4.342260 0.000000 4.929572 5.924900 6.403145 3.440668 4.675135 2.171628 3.927295 6.793255 1.095093 3.444156 2.180133 8.274440 2.512105 5.021537 0.000000 5.890570 5.071709 6.951150 3.440884 4.651649 3.927810 2.171102 6.455435 3.444119 1.095104 2.180685 7.539621 5.022272 2.521808 4.348998 0.000000 6.203405 6.300894 7.565561 3.922420 5.381253 3.439857 3.439572 7.511923 2.179946 2.180681 1.095436 8.850228 4.350044 4.355812 2.510594 2.511618 0.000000 4.111287 3.279706 2.838182 5.627011 4.226039 6.646761 6.217571 2.158406 7.967121 7.613783 8.391721 1.103407 6.555673 5.752556 8.797915 8.224333 9.472945 0.000000 4.111079 3.280326 2.837419 5.627527 4.226374 6.647043 6.218440 2.158399 7.967540 7.614684 8.392415 1.103397 6.555668 5.753628 8.798205 8.225402 9.473679 1.780560 0.000000 4.320124 2.628505 3.382850 5.150858 3.904522 6.398586 5.395834 2.129092 7.597916 6.778419 7.764291 1.100114 6.567881 4.706786 8.550803 7.226333 8.812564 1.793632 1.793670 0.000000 2.9846963 0.5059238 0.4337826 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3641 LenP2D= 12881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.02D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -531.561657483692 -531.588023677134 -0.026366193442 -531.689653145766 -0.101629468632 -531.347559201624 0.342093944142 -531.703392487194 -0.355833285570 -531.740618075721 -0.037225588527 -531.741122274733 -0.000504199012 -531.741140759411 -0.000018484678 -531.741142747577 -0.000001988166 -531.741144187035 -0.000001439458 -531.741143916270 0.000000270764 -531.741143977961 -0.000000061691 -531.741143977222 0.000000000739 -531.741144041294 -0.000000064072 -531.741144046163 -0.000000004869 -531.741144046292 -0.000000000128 -531.741144046311 -0.000000000019 -531.741144046310 0.000000000001 -531.741144046 18 5.302223438999e+02 -2.511429710346e+03 8.132355899956e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.54446851e-01 -4.95669043e-01 -3.27036888e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012779462 0.030256483 0.000055531 -0.000726043 -0.024619500 -0.000011600 0.038027813 0.017447897 -0.000060221 0.009573686 -0.002800305 0.000005492 -0.062875149 -0.003217907 -0.000011492 -0.008344632 0.019277317 -0.000018955 -0.003056881 -0.018704097 -0.000018588 0.035885510 -0.009910336 0.000024392 -0.003511770 0.008299905 -0.000001279 -0.002396992 -0.009431260 0.000000134 -0.014182557 -0.000606056 0.000010047 0.015661047 -0.006433200 0.000005715 0.006480324 0.002014776 0.000003623 0.006483441 -0.001870937 0.000002642 -0.002801260 0.005382275 0.000002830 -0.002379960 -0.005577951 0.000002696 -0.006647544 -0.000334995 -0.000003618 0.005350115 0.002023091 -0.003475458 0.005380631 0.002039794 0.003489882 -0.003140316 -0.003234995 -0.000001773 0.062875149 0.013335107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -531.756343831063 -531.756363609071 -0.000019778008 -531.756349722815 0.000013886256 -531.756371372631 -0.000021649816 -531.756371764285 -0.000000391655 -531.756371824523 -0.000000060238 -531.756371832064 -0.000000007541 -531.756371833037 -0.000000000973 -531.756371833085 -0.000000000048 -531.756371833093 -0.000000000008 -531.756371833 10 5.292515502663e+02 -2.482364742221e+03 7.994053144335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O 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 -18.855486 -14.059953 -14.020429 -10.010321 -9.980365 -9.944487 -9.926248 -9.926127 -9.925102 -9.923760 -9.923510 -9.911292 -1.058460 -0.868514 -0.816926 -0.787751 -0.707037 -0.693944 -0.675703 -0.603302 -0.571848 -0.539572 -0.534798 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2.562916 2.869270 3.038554 2.836629 2.851487 2.861462 2.782842 2.916230 2.910900 2.532009 2.629927 2.627830 3.019905 2.616602 2.668958 2.782699 3.578869 3.134072 4.022648 2.903883 5.338871 57.409689 57.412435 57.409855 57.405625 57.400890 57.386177 57.396504 57.393684 57.380750 80.068392 80.069944 105.841781 5.292515502663D+02 PT453.200S 2017-07-10T14:20:46.000+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 O N N C C C C C C C C C H H H H H H H H -0.195614 -0.101041 -0.021507 0.278552 0.119547 -0.335963 -0.381028 0.068842 -0.233570 -0.229283 -0.232535 -0.757768 0.271655 0.271413 0.238996 0.239477 0.239774 0.250432 0.250433 0.259189 0.00000 -9.94449 -9.92625 -9.92613 -9.92510 -9.92376 -9.92351 -9.91129 -1.05846 -0.86851 -0.81693 -0.78775 -0.70704 -0.69394 -0.67570 -0.60330 -0.57185 -0.53957 -0.53480 -0.48821 -0.44321 -0.43453 -0.42404 -0.41273 -0.39442 -0.39106 -0.38248 -0.36849 -0.35206 -0.34535 -0.32941 -0.31960 -0.29221 -0.28555 -0.27635 -0.24517 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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 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 N 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 H 1S|2S|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 1.13266 0.85889 0.98060 0.91704 0.95173 1.15620 1.22611 0.22401 0.32907 0.45127 1.15985 0.83019 0.89335 0.77560 0.89869 1.12211 0.88636 -0.04216 0.31447 0.30669 1.16044 0.82955 0.94799 0.84760 0.72258 1.04560 0.93387 0.06988 0.17968 0.29709 1.17431 0.81390 0.75344 0.46061 0.87963 0.93830 0.80556 -0.09527 -0.24123 0.22557 1.17452 0.81375 0.79545 0.34392 0.94397 0.76397 0.80047 -0.10046 0.13744 0.19973 1.17439 0.81402 0.75384 0.55984 0.92613 0.93884 0.74294 0.04288 0.15423 0.22752 1.17440 0.81400 0.75535 0.56556 0.93391 0.93214 0.73838 0.07842 0.15105 0.22209 1.17450 0.81400 0.79428 0.31518 0.90387 0.84665 0.78165 -0.02193 0.05190 0.23135 1.17441 0.81415 0.75557 0.52776 0.92234 0.93322 0.75079 0.02196 0.08003 0.24215 1.17441 0.81413 0.75546 0.52472 0.91813 0.93722 0.75079 -0.00445 0.10561 0.24331 1.17444 0.81415 0.75914 0.52835 0.94431 0.91189 0.73760 0.14869 -0.03051 0.23793 1.17415 0.81437 0.72561 0.70946 0.87903 0.92795 0.94215 0.15427 0.21121 0.20857 0.51222 0.22148 0.51129 0.21610 0.51511 0.24993 0.51508 0.24970 0.51517 0.24964 0.50500 0.24529 0.50500 0.24530 0.50580 0.23739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C H H H H H H H H -0.227583 -0.145145 -0.034266 0.285169 0.127233 -0.334645 -0.365314 0.108558 -0.222390 -0.219342 -0.225999 -0.746772 0.266298 0.272608 0.234959 0.235224 0.235184 0.249710 0.249705 0.256808 0.00000 -6.98295038e-01 -5.98507695e-01 -1.21115723e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7749 -1.5213 -0.0003 2.3376 -54.5208 -69.3471 -72.2287 -6.6271 -0.0013 0.0005 10.8447 -3.9815 -6.8632 -6.6271 -0.0013 0.0005 -12.4502 -5.0639 0.0073 -27.9457 -25.4067 -0.0014 9.4443 1.4190 0.0045 0.0000 -2356.4913 -483.7787 -81.4150 -69.0039 0.0043 3.2559 -0.0156 0.0029 -0.0110 -530.9688 -490.0564 -107.3106 0.0096 0.0100 6.8168 0 -531.7563718 7.086E-9 2.565E-4 8.0627888,-2.9601833,-5.1026054,-4.9270543,-0.0009991,0.0003576 C01 [X(C9H8N2O1)] -0.698295 -0.5985077 -0.0001211 @ -0.000472491 -0.000738816 0.000021821 -0.000518867 0.000092982 -0.000006018 0.000958352 0.000156858 -0.000023037 -0.000361314 -0.000072269 0.000000261 0.000939197 -0.000000157 -0.000012814 0.000357381 -0.000047740 0.000000018 0.000292932 0.000245765 0.000000079 -0.000365358 0.000413285 0.000017417 -0.000141112 0.000265160 -0.000000393 -0.000126846 -0.000316144 0.000000328 -0.000202451 -0.000031527 0.000000064 -0.000101104 0.000156564 0.000001502 -0.000139028 0.000113391 0.000000388 -0.000070615 -0.000139926 -0.000000077 -0.000011831 0.000024733 0.000000063 -0.000024934 -0.000025966 0.000000085 -0.000074334 -0.000019117 -0.000000139 0.000030354 -0.000022761 -0.000055315 0.000032994 -0.000022125 0.000054474 -0.000000925 -0.000032190 0.000001292 152.10909999999996 AuxInfo=1/0/N:12,11,9,10,6,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20ON2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s2s3;s6;s7;s9s10;s8;s6;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000136937 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,11,9,10,6,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20ON2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s2s3;s6;s7;s9s10;s8;s6;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2393.inp" -scrdir="/scratch/" chk=000136937-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000958 0.000257 0.003479 0.001018 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.324914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.9514905161 136 320 136 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,11,9,10,6,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20ON2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s2s3;s6;s7;s9s10;s8;s6;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.277317 0.000000 1.474601 2.324874 0.000000 2.472890 2.527198 3.693350 0.000000 1.410137 1.339051 2.306480 1.458992 0.000000 2.875391 3.783005 4.324256 1.421548 2.506860 0.000000 3.762943 3.000265 4.780049 1.422009 2.482491 2.462831 0.000000 2.214459 1.404706 1.356152 3.608718 2.168977 4.624467 4.342404 0.000000 4.284346 4.971210 5.728613 2.448325 3.790592 1.409084 2.832206 5.951412 0.000000 4.921094 4.407164 6.077996 2.448450 3.774213 2.832709 1.408335 5.735451 2.451794 0.000000 5.132894 5.224951 6.478096 2.826983 4.285830 2.448697 2.448286 6.419481 1.415191 1.415727 0.000000 3.673109 2.553940 2.500772 5.007843 3.613649 6.102991 5.538311 1.499489 7.403118 6.946519 7.769063 0.000000 2.517388 4.066296 3.980551 2.179666 2.727719 1.094519 3.450852 4.595143 2.181904 3.927169 3.445153 6.093471 0.000000 4.079987 2.663051 4.801141 2.172889 2.676282 3.446138 1.094459 4.067726 3.926450 2.187775 3.448960 5.040177 4.342260 0.000000 4.929572 5.924900 6.403145 3.440669 4.675135 2.171629 3.927296 6.793255 1.095093 3.444157 2.180133 8.274440 2.512105 5.021537 0.000000 5.890570 5.071709 6.951150 3.440883 4.651649 3.927810 2.171102 6.455436 3.444119 1.095103 2.180685 7.539620 5.022273 2.521808 4.348998 0.000000 6.203405 6.300893 7.565562 3.922419 5.381252 3.439857 3.439572 7.511924 2.179946 2.180681 1.095436 8.850227 4.350044 4.355811 2.510594 2.511617 0.000000 4.111288 3.279707 2.838182 5.627012 4.226039 6.646761 6.217571 2.158406 7.967121 7.613784 8.391721 1.103408 6.555674 5.752556 8.797916 8.224333 9.472945 0.000000 4.111079 3.280327 2.837419 5.627528 4.226375 6.647044 6.218440 2.158398 7.967540 7.614685 8.392415 1.103398 6.555668 5.753628 8.798205 8.225402 9.473680 1.780561 0.000000 4.320125 2.628506 3.382850 5.150858 3.904522 6.398586 5.395834 2.129092 7.597917 6.778420 7.764291 1.100114 6.567881 4.706786 8.550804 7.226333 8.812564 1.793632 1.793671 0.000000 C9H8N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,11,9,10,6,7,8,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20ON2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s2s3;s6;s7;s9s10;s8;s6;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.9846961 0.5059238 0.4337826 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= 3916 NPrTT= 20376 LenC2= 3641 LenP2D= 12881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.02D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -531.592361214168 -531.609466958344 -0.017105744176 -531.701532353406 -0.092065395062 -531.377586419162 0.323945934244 -531.722626035449 -0.345039616286 -531.755342742278 -0.032716706829 -531.756263831032 -0.000921088755 -531.756300029000 -0.000036197968 -531.756301428607 -0.000001399607 -531.756302441561 -0.000001012953 -531.756371087181 -0.000068645620 -531.756371089506 -0.000000002325 -531.756371160146 -0.000000070640 -531.756371204070 -0.000000043925 -531.756371214562 -0.000000010492 -531.756371214910 -0.000000000348 -531.756371214931 -0.000000000021 -531.756371214941 -0.000000000010 -531.756371214935 0.000000000006 -531.756371215 19 5.292515557629e+02 -2.482364732400e+03 7.994053149060e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690281. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 4.59D+02 1.75D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.27D+02 4.13D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 1.25D+00 1.70D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 5.54D-04 3.11D-03. 48 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 1.53D-07 6.63D-05. 10 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 1.95D-11 5.40D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.61D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.621 -0.704 108.198 0.003 0.004 49.846 347.208 -8.836 251.223 0.002 0.012 75.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563.400S 2017-07-10T14:23:31.000+02:00 -18.85549 -14.05995 -14.02043 -10.01032 -9.98037 -9.94449 -9.92625 -9.92613 -9.92510 -9.92376 -9.92351 -9.91129 -1.05846 -0.86851 -0.81693 -0.78775 -0.70704 -0.69394 -0.67570 -0.60330 -0.57185 -0.53957 -0.53480 -0.48821 -0.44321 -0.43453 -0.42404 -0.41273 -0.39442 -0.39106 -0.38248 -0.36849 -0.35206 -0.34535 -0.32941 -0.31960 -0.29221 -0.28555 -0.27635 -0.24517 -0.24437 -0.22822 -0.10063 -0.05438 -0.03665 -0.00249 0.00736 0.09093 0.09420 0.09612 0.10290 0.11993 0.13096 0.14131 0.14473 0.15292 0.16064 0.17858 0.18642 0.19510 0.20840 0.22079 0.24300 0.24308 0.25560 0.25728 0.26331 0.27209 0.28637 0.31440 0.31918 0.32289 0.33674 0.34159 0.35118 0.36637 0.37209 0.37599 0.37783 0.38886 0.39340 0.40964 0.42446 0.44056 0.45572 0.46466 0.47968 0.48643 0.49237 0.52384 0.53023 0.54455 0.56887 0.61051 0.62080 0.62857 0.63212 0.65151 0.65685 0.69712 0.72812 0.73980 0.80622 0.83913 0.87479 0.89061 0.90252 0.92944 0.97079 0.98505 1.02595 1.04040 1.05431 1.09538 1.11655 1.15531 1.17531 1.24273 1.25923 1.31294 1.33343 1.41034 1.46964 1.74146 22.28425 22.43923 22.47810 22.53792 22.58343 22.61499 22.66370 22.66958 22.75805 31.43655 31.51687 41.48805 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 O N N C C C C C C C C C H H H H H H H H -0.227588 -0.145149 -0.034265 0.285208 0.127243 -0.334693 -0.365309 0.108568 -0.222388 -0.219348 -0.226004 -0.746782 0.266305 0.272605 0.234957 0.235224 0.235186 0.249713 0.249707 0.256811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.227588 -0.145149 -0.034265 0.285208 0.127243 -0.068388 -0.092704 0.108568 0.012570 0.015876 0.009182 0.009448 0.00000 -6.87769786e-01 6.10556539e-01 1.21593346e-04 1.89620825e+02 -7.03561384e-01 1.08197778e+02 2.57892673e-03 4.23489212e-03 4.98455265e+01 -121.2016 -10.7432 -0.0010 0.0005 0.0008 6.0257 6.4480 56.0590 89.6292 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 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