Gaussian 09 GINC-KIMIK2104 CBGUSER 000145715 EM64L-G09RevD.01 21-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 126.095 0 1 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,1,2/E:(2,3,4,5)(6,7)(9,10)/rA:25NNNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30402.inp" -scrdir="/scratch/" chk=000145715.chk nprocshared=8 mem=21GB #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 000145715 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 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 4 5 8 6 7 9 8 9 10 5 11 12 13 14 7 15 16 17 18 19 20 21 22 23 24 25 1.4541 1.4541 1.4629 1.4542 1.4545 1.4622 1.4747 1.4735 1.4686 1.5009 1.0825 1.0819 1.0826 1.082 1.5007 1.0824 1.0819 1.0827 1.082 1.097 1.1003 1.0988 1.1003 1.0963 1.0962 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 5 6 7 8 8 9 1 1 5 5 11 1 1 4 4 13 2 2 7 7 15 2 2 6 6 17 1 1 1 3 3 19 2 2 2 3 3 21 3 3 3 23 23 24 1 1 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 9 9 9 10 10 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 3 19 20 19 20 20 3 21 22 21 22 22 23 24 25 24 25 25 110.4624 110.4131 110.4929 110.4431 111.1594 111.0709 109.2329 118.939 115.702 118.3837 117.8699 115.3863 115.5301 120.0887 117.7509 118.569 114.7744 118.8806 115.6962 118.4123 117.8778 115.3949 115.5136 120.1205 117.7572 118.5747 114.7565 112.1577 105.4446 114.1508 108.5157 109.8817 106.2837 111.7632 107.2454 113.9286 107.3898 109.9443 106.1695 110.4873 112.1827 111.3912 108.1357 105.739 108.6446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 8 8 8 8 4 4 4 5 5 5 9 9 9 9 6 6 6 7 7 7 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 12 12 15 15 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 4 4 5 5 8 8 8 8 8 8 6 6 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 11 12 13 14 3 19 20 3 19 20 15 16 17 18 3 21 22 3 21 22 1 19 20 1 19 20 2 21 22 2 21 22 23 24 25 23 24 25 13 14 13 14 17 18 17 18 -4.585 -148.6618 148.6451 4.2104 -179.8494 62.2302 -54.0451 -113.0112 129.0684 12.7931 -4.637 -148.6291 148.6116 4.1883 -179.7616 62.7943 -54.3833 -112.9299 129.626 12.4484 -175.9128 -59.8332 55.9874 62.2396 178.3192 -65.8603 58.7264 176.0837 -68.8238 -178.3622 -61.005 54.0876 177.9981 57.2548 -64.7854 55.034 -65.7093 172.2505 -146.9763 -1.3216 -0.1553 145.4993 -147.0768 -1.4384 -0.172 145.4664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3937 LenP2D= 13775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.00D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00673 0.00758 0.00783 0.00843 0.01898 0.02456 0.02493 0.03662 0.03691 0.03715 0.04106 0.04271 0.04396 0.04589 0.05208 0.05392 0.05443 0.06698 0.06782 0.07038 0.07608 0.09833 0.10107 0.12045 0.12228 0.12240 0.12344 0.13141 0.13285 0.14089 0.15590 0.16001 0.16018 0.16052 0.16246 0.16606 0.17493 0.18042 0.18646 0.19419 0.22038 0.23710 0.27590 0.29676 0.32194 0.33644 0.33714 0.33842 0.33946 0.34034 0.34056 0.34181 0.34395 0.34616 0.35108 0.35462 0.35676 0.35686 0.35700 0.35729 0.35753 0.35762 0.35766 0.36125 0.36391 0.36551 0.37287 0.43590 RFO step: Lambda=-5.68615896D-07. 1 2 3 0.00179950 0.00000197 0.00000000 0.00000204 0.00000178 0.00000178 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.84808 2.85722 2.80836 2.85095 2.86037 2.81513 2.78116 2.77775 2.78567 2.87221 2.07855 2.06769 2.06815 2.07849 2.87032 2.07879 2.06751 2.06805 2.07877 2.08455 2.15132 2.09010 2.14905 2.08757 2.12000 2.08029 1.99510 2.03278 1.99281 2.02841 1.96397 1.99609 1.95733 2.06202 2.01325 2.03964 2.10397 2.00640 2.01246 2.05999 2.09771 2.04335 2.01151 2.06251 2.01170 2.03859 2.10369 2.00749 2.01061 2.05936 2.09839 2.04200 2.01302 1.94121 1.88181 1.93554 1.87472 1.93993 1.88782 1.94871 1.87944 1.93065 1.87662 1.94767 1.87714 1.90892 1.98426 1.90239 1.88430 1.88782 1.89389 0.02483 -2.44542 2.51621 0.04066 -2.99685 1.23524 -0.82853 -1.81535 2.41674 0.35297 0.02118 -2.44951 2.51583 0.04114 -3.00495 1.22202 -0.82470 -1.82778 2.39918 0.35247 -3.07965 -1.02425 1.03770 0.94358 2.99897 -1.22226 1.01155 3.06946 -1.15919 -2.99185 -0.93394 1.12059 -3.07649 1.09925 -1.01577 0.94344 -1.16401 3.00416 -2.58397 0.00598 -0.00065 2.58930 -2.58476 0.00725 -0.00157 2.59044 0.00004 0.00006 0.00016 0.00013 0.00011 0.00019 -0.00007 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00007 -0.00001 -0.00001 0.00010 -0.00010 0.00001 0.00005 -0.00005 0.00009 -0.00006 -0.00003 -0.00004 0.00004 -0.00002 0.00006 -0.00002 0.00005 -0.00006 0.00005 -0.00003 -0.00002 -0.00006 0.00004 -0.00001 0.00004 -0.00002 -0.00007 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 0.00001 0.00006 0.00001 0.00002 0.00004 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00020 -0.00016 0.00015 -0.00012 -0.00011 0.00020 -0.00002 0.00013 -0.00005 0.00008 0.00001 0.00015 0.00011 0.00003 0.00005 0.00003 0.00012 0.00011 0.00005 0.00010 0.00009 0.00007 0.00010 0.00012 0.00007 0.00017 -0.00010 -0.00028 -0.00032 -0.00050 -0.00006 -0.00039 0.00009 0.00071 -0.00029 0.00051 -0.00048 -0.00023 -0.00022 0.00054 -0.00045 0.00070 -0.00032 0.00059 -0.00031 0.00045 -0.00042 -0.00017 -0.00018 0.00054 -0.00042 0.00060 -0.00031 -0.00014 0.00003 -0.00012 0.00019 0.00008 -0.00002 0.00001 0.00002 -0.00016 -0.00007 0.00018 0.00001 0.00024 -0.00004 -0.00002 0.00010 -0.00024 -0.00005 -0.00054 -0.00071 0.00041 0.00054 -0.00173 -0.00189 -0.00181 -0.00172 -0.00189 -0.00180 -0.00071 -0.00080 0.00056 0.00061 -0.00018 -0.00012 -0.00006 -0.00036 -0.00030 -0.00024 0.00075 0.00082 0.00095 0.00100 0.00106 0.00119 0.00022 0.00021 0.00028 -0.00027 -0.00028 -0.00020 -0.00082 -0.00109 -0.00098 -0.00051 -0.00078 -0.00067 0.00052 0.00029 0.00006 -0.00017 0.00046 0.00013 0.00017 -0.00016 0.00011 0.00021 0.00042 0.00046 0.00046 0.00055 -0.00033 -0.00029 -0.00017 -0.00007 -0.00005 -0.00004 0.00001 -0.00010 -0.00019 -0.00007 -0.00004 -0.00002 -0.00010 -0.00015 -0.00003 -0.00010 -0.00004 -0.00012 -0.00002 -0.00007 -0.00016 0.00038 -0.00035 -0.00045 0.00091 -0.00011 0.00038 -0.00016 -0.00029 0.00072 -0.00020 -0.00013 -0.00026 -0.00018 -0.00002 0.00045 -0.00005 -0.00021 -0.00026 0.00073 -0.00025 -0.00011 -0.00038 -0.00023 0.00007 0.00037 0.00000 -0.00027 0.00015 -0.00025 0.00035 -0.00006 0.00012 0.00018 -0.00035 -0.00014 -0.00003 0.00032 -0.00001 -0.00003 0.00004 -0.00004 -0.00006 0.00019 -0.00009 -0.00048 0.00041 0.00031 0.00104 0.00007 -0.00029 -0.00038 0.00001 -0.00035 -0.00044 -0.00149 -0.00060 0.00003 0.00092 0.00023 0.00038 0.00067 -0.00033 -0.00018 0.00011 0.00063 0.00087 0.00119 -0.00065 -0.00042 -0.00009 0.00083 0.00048 0.00064 0.00183 0.00148 0.00163 0.00022 0.00029 0.00040 -0.00133 -0.00126 -0.00115 -0.00079 -0.00007 -0.00007 0.00065 -0.00097 -0.00013 -0.00029 0.00055 -0.00009 0.00005 0.00057 0.00035 0.00036 0.00076 -0.00035 -0.00015 -0.00022 0.00000 -0.00003 0.00012 0.00011 -0.00007 -0.00014 -0.00004 0.00008 0.00009 -0.00005 -0.00005 0.00007 -0.00002 0.00006 0.00000 0.00005 0.00010 -0.00027 0.00011 -0.00067 -0.00095 0.00086 -0.00049 0.00048 0.00054 -0.00058 0.00123 -0.00068 -0.00036 -0.00048 0.00036 -0.00046 0.00114 -0.00038 0.00038 -0.00057 0.00118 -0.00067 -0.00028 -0.00056 0.00031 -0.00035 0.00097 -0.00031 -0.00041 0.00017 -0.00037 0.00053 0.00002 0.00010 0.00019 -0.00033 -0.00030 -0.00010 0.00049 0.00001 0.00021 0.00000 -0.00006 0.00004 -0.00005 -0.00014 -0.00103 -0.00030 0.00072 0.00158 -0.00166 -0.00218 -0.00219 -0.00171 -0.00223 -0.00225 -0.00220 -0.00140 0.00059 0.00152 0.00004 0.00026 0.00061 -0.00069 -0.00047 -0.00012 0.00139 0.00169 0.00215 0.00034 0.00065 0.00110 0.00105 0.00069 0.00092 0.00156 0.00120 0.00143 -0.00061 -0.00081 -0.00058 -0.00184 -0.00204 -0.00181 -0.00028 0.00021 -0.00001 0.00048 -0.00052 0.00000 -0.00012 0.00039 2.84799 2.85728 2.80893 2.85130 2.86073 2.81589 2.78082 2.77759 2.78545 2.87222 2.07851 2.06781 2.06826 2.07842 2.87018 2.07875 2.06759 2.06815 2.07872 2.08450 2.15139 2.09008 2.14911 2.08757 2.12006 2.08038 1.99484 2.03289 1.99214 2.02746 1.96483 1.99560 1.95782 2.06256 2.01267 2.04087 2.10329 2.00604 2.01198 2.06036 2.09725 2.04449 2.01114 2.06289 2.01112 2.03977 2.10302 2.00721 2.01005 2.05967 2.09804 2.04297 2.01271 1.94080 1.88198 1.93517 1.87525 1.93996 1.88791 1.94891 1.87911 1.93035 1.87652 1.94817 1.87715 1.90912 1.98426 1.90233 1.88434 1.88777 1.89374 0.02380 -2.44572 2.51694 0.04224 -2.99851 1.23306 -0.83072 -1.81706 2.41450 0.35072 0.01899 -2.45091 2.51641 0.04266 -3.00491 1.22227 -0.82409 -1.82847 2.39871 0.35235 -3.07826 -1.02256 1.03985 0.94392 2.99962 -1.22116 1.01260 3.07015 -1.15827 -2.99029 -0.93274 1.12202 -3.07710 1.09845 -1.01635 0.94160 -1.16605 3.00234 -2.58425 0.00619 -0.00066 2.58978 -2.58527 0.00725 -0.00169 2.59084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000044 0.007212 0.001799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.015489e-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 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 4 5 8 6 7 9 8 9 10 5 11 12 13 14 7 15 16 17 18 19 20 21 22 23 24 25 1.5071 1.512 1.4861 1.5087 1.5136 1.4897 1.4717 1.4699 1.4741 1.5199 1.0999 1.0942 1.0944 1.0999 1.5189 1.1 1.0941 1.0944 1.1 1.1031 1.1384 1.106 1.1372 1.1047 1.1219 1.1008 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 5 6 7 8 8 9 1 1 5 5 11 1 1 4 4 13 2 2 7 7 15 2 2 6 6 17 1 1 1 3 3 19 2 2 2 3 3 21 3 3 3 23 23 24 1 1 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 9 9 9 10 10 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 3 19 20 19 20 20 3 21 22 21 22 22 23 24 25 24 25 25 114.311 116.4699 114.1793 116.2196 112.5269 114.3676 112.1468 118.145 115.3505 116.8626 120.5486 114.9584 115.3055 118.029 120.1901 117.0751 115.2513 118.1732 115.2618 116.8024 120.5325 115.0209 115.1994 117.9925 120.2289 116.9978 115.3374 111.2233 107.8198 110.8985 107.4133 111.1498 108.164 111.6531 107.684 110.6181 107.5225 111.5935 107.5523 109.3728 113.6897 108.9988 107.9625 108.1643 108.5118 -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|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 8 8 8 4 4 4 5 5 5 9 9 9 9 6 6 6 7 7 7 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 12 12 15 15 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 4 4 5 5 8 8 8 8 8 8 6 6 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 11 12 13 14 3 19 20 3 19 20 15 16 17 18 3 21 22 3 21 22 1 19 20 1 19 20 2 21 22 2 21 22 23 24 25 23 24 25 13 14 13 14 17 18 17 1.4226 -140.1123 144.1683 2.3296 -171.7069 70.7738 -47.4713 -104.0119 138.4688 20.2237 1.2138 -140.3467 144.1463 2.3572 -172.171 70.0163 -47.2516 -104.7244 137.463 20.195 -176.4507 -58.685 59.456 54.0629 171.8286 -70.0304 57.9577 175.8673 -66.4169 -171.4205 -53.5109 64.2049 -176.2696 62.9825 -58.1992 54.055 -66.6928 172.1254 -148.0508 0.3427 -0.0375 148.356 -148.0957 0.4156 -0.0898 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 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3.166026 2.626400 0.000000 2.249174 5.463809 3.542688 2.245369 1.099888 6.643825 5.679492 2.715531 4.608482 3.323542 2.517541 3.171367 1.853241 0.000000 6.165187 2.247950 4.111687 7.108516 7.100837 1.100048 2.241437 4.707806 2.666885 5.011958 6.848702 7.977574 7.967617 6.831154 0.000000 6.417918 2.209494 4.610825 7.325239 7.621011 1.094079 2.278725 5.075241 3.403311 5.804547 7.098268 8.012084 8.476874 7.591975 1.850726 0.000000 4.985477 2.213441 4.102479 5.438740 6.093179 2.275624 1.094367 3.738822 3.445220 5.500463 4.964224 6.091158 7.082635 6.091282 3.165172 2.625701 0.000000 4.724241 2.250383 3.552954 5.237224 5.504128 2.243694 1.100037 3.293908 2.713206 4.665439 4.714213 6.136114 6.529264 5.190492 2.514318 3.169951 1.854208 0.000000 2.104455 2.496750 2.086741 2.830786 3.361692 3.825322 2.782183 1.103097 2.656887 3.393709 2.790706 3.537129 4.265647 3.634404 4.498131 4.504837 2.892897 2.965575 0.000000 2.170620 3.294676 2.161261 2.712262 2.616609 4.381472 3.346596 1.138432 2.736187 2.856588 2.510595 3.760524 3.642695 2.333961 4.661660 5.328631 3.817301 2.909376 1.815437 0.000000 4.525572 2.107970 2.088770 5.850124 5.467893 2.825706 3.359346 3.379682 1.106034 2.612865 6.017046 6.660352 6.074266 5.383710 2.778953 3.534633 4.266023 3.626874 3.631877 3.750970 0.000000 4.173480 2.169251 2.164336 5.188364 4.843553 2.707211 2.609960 2.798159 1.137231 2.774836 5.078416 6.163097 5.659084 4.474785 2.505268 3.755981 3.635892 2.324483 3.145616 2.603540 1.809767 0.000000 3.887287 3.991788 2.115115 5.309226 4.420678 5.050114 5.171814 3.415152 2.647346 1.104694 5.805474 6.056327 4.662612 4.397952 4.998622 5.804957 5.987724 5.194626 4.190200 3.847205 2.331709 3.076368 0.000000 3.330288 4.225834 2.181848 4.448760 3.383095 5.240811 4.954350 2.830688 2.819144 1.121857 4.769555 5.374990 3.804421 2.983755 5.118478 6.200332 5.779916 4.616633 3.843639 2.753768 3.090930 2.680537 1.800917 0.000000 2.522570 4.539742 2.107469 3.862124 2.832040 5.861013 5.529062 2.713333 3.382379 1.100840 4.554912 4.518552 2.914500 3.049851 6.021661 6.654819 6.144356 5.470946 3.661294 3.235545 3.585460 3.795924 1.786173 1.804058 0.000000 2.5362861 0.6866802 0.5716530 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= 129 129 130 130 130 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3925 LenP2D= 13673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.21D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -439.076060693998 -439.129240179276 -0.053179485278 -439.221376279498 -0.092136100223 -439.222533783633 -0.001157504135 -439.226303978422 -0.003770194788 -439.226318743830 -0.000014765409 -439.226324434033 -0.000005690203 -439.226127334481 0.000197099552 -439.226127478631 -0.000000144151 -439.226127504672 -0.000000026041 -439.226127527498 -0.000000022826 -439.226127528680 -0.000000001182 -439.226127528742 -0.000000000062 -439.226127528730 0.000000000012 -439.226127528729 0.000000000001 -439.226127529 15 4.379898939391e+02 -2.139766029872e+03 7.034764443617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451970. IVT= 71120 IEndB= 71120 NGot= 2818572288 MDV= 2782244299 LenX= 2782244299 LenY= 2782226958 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84626674e-01 1.79081194e-01 -1.51299265e+00 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 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027073039 -0.021743608 0.010858683 -0.028540987 -0.016063843 0.013314493 -0.002932197 0.000435101 0.001466507 -0.019550019 0.021290982 -0.001390920 -0.034439350 -0.007335689 -0.013472475 0.028220930 0.007047399 -0.002553474 0.009758707 0.034117375 -0.011352441 0.025062603 0.001415604 0.030634578 -0.013249987 -0.020448326 0.027042384 -0.002065427 -0.006030317 0.010001493 0.004647163 0.007967458 -0.005316099 -0.004021580 0.005174723 0.006387652 -0.007737448 -0.005152146 -0.000594919 0.004731848 -0.001386810 -0.009229282 0.004356619 -0.007272168 -0.006595532 0.006927835 0.000466844 0.005780704 -0.000854724 0.009041396 0.000677680 -0.004112460 -0.002654877 -0.009345474 0.008649852 0.000568076 0.003590705 -0.004817930 0.002577598 -0.020336526 0.000018174 -0.006196740 0.002970357 0.004170885 0.004464950 -0.019803208 0.005532168 -0.003345074 0.001075852 -0.002025217 -0.000957583 -0.016060750 -0.004802497 0.004019674 0.002250011 0.034439350 0.012786072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.245497379535 -439.245541733439 -0.000044353904 -439.245541110987 0.000000622452 -439.245542367974 -0.000001256986 -439.245469735971 0.000072632003 -439.245469885504 -0.000000149533 -439.245469878039 0.000000007465 -439.245469919688 -0.000000041649 -439.245469920908 -0.000000001219 -439.245469920951 -0.000000000043 -439.245469920964 -0.000000000013 -439.245469921 11 4.371127628290e+02 -2.117765574359e+03 6.931466463497e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451970. IVT= 71120 IEndB= 71120 NGot= 2818572288 MDV= 2782244299 LenX= 2782244299 LenY= 2782226958 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= 8515 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 O O O O O O O O O O O O O O O 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 -14.001889 -13.998997 -13.984497 -9.947365 -9.940971 -9.926405 -9.925682 -9.923718 -9.922902 -9.904844 -0.889214 -0.879591 -0.828153 -0.672381 -0.652909 -0.584761 -0.556387 -0.554255 -0.542249 -0.510032 -0.457081 -0.444441 -0.437479 -0.426370 -0.409737 -0.387881 -0.372015 -0.355823 -0.346362 -0.333950 -0.332695 -0.328263 -0.294890 -0.292851 -0.279898 -0.269455 -0.188655 -0.184118 -0.157182 0.054588 0.061101 0.065604 0.069202 0.085457 0.086012 0.091294 0.102388 0.112818 0.120261 0.133940 0.137486 0.156620 0.160365 0.168699 0.176619 0.179471 0.187760 0.203365 0.210807 0.217043 0.220377 0.232590 0.240966 0.243612 0.262285 0.269115 0.272131 0.278699 0.302317 0.307549 0.312817 0.322632 0.347471 0.358022 0.362230 0.370222 0.372258 0.389682 0.398222 0.402667 0.407544 0.416001 0.445892 0.450786 0.508313 0.523475 0.562769 0.595128 0.630223 0.643675 0.673838 0.702641 0.804101 0.824413 0.845068 0.851949 0.885943 0.900336 0.916939 0.934004 0.954670 0.969499 0.998228 1.033131 1.066141 1.083835 1.097412 1.099516 1.146352 1.154631 1.178832 1.191312 1.205561 1.223006 1.234064 1.280045 1.310169 1.458082 1.483539 1.570238 22.452143 22.478354 22.519761 22.585952 22.593541 22.599702 22.603255 31.509626 31.525680 31.554010 22.048421 22.048299 22.048145 15.959228 15.959089 15.957495 15.956984 15.957461 15.957012 15.957571 1.708816 1.731912 1.798161 1.598707 1.551678 1.631783 1.384980 1.367302 1.569554 1.382411 1.108324 1.118441 1.130368 1.146318 1.133293 1.285398 1.294806 1.244269 1.142589 1.084384 1.074892 1.172551 1.435077 1.474513 1.500440 1.555188 1.737759 1.712315 1.630448 1.398512 1.548685 1.552788 1.437987 1.324318 1.284562 1.314956 1.302122 1.269682 1.379822 1.294999 1.295233 1.256617 1.244020 1.464612 1.113771 1.209675 1.373047 1.255956 1.341639 1.457515 1.471097 1.075568 1.275859 1.312302 1.601002 1.651845 1.767170 1.686867 1.259271 1.283798 1.304102 1.529588 2.273572 2.082332 2.158661 2.266538 1.980079 2.152478 1.691362 2.069802 2.220449 2.486459 1.919200 1.800282 1.835403 1.818221 1.874968 2.083333 2.223972 2.257414 2.205232 2.231939 2.340459 2.411172 2.903118 2.700893 2.913330 2.938173 2.867743 2.647580 2.951830 2.619412 2.632675 2.707511 2.585268 2.679104 2.599877 2.577940 2.628511 2.614843 2.573302 2.504866 2.674527 2.801690 2.817103 2.751985 2.931327 4.222922 3.845079 4.077361 57.398237 57.406918 57.396644 57.398768 57.384044 57.385131 57.390474 80.072107 80.071739 80.073114 4.371127628290D+02 PT588S 2017-07-21T13:55:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N C C C C C C C H H H H H H H H H H H H H H H -0.062517 -0.059019 -0.020530 -0.437406 -0.467331 -0.433449 -0.469848 -0.375741 -0.380206 -0.666090 0.223364 0.247910 0.244288 0.224372 0.223435 0.249154 0.247987 0.227543 0.268556 0.147112 0.243583 0.157683 0.224738 0.176969 0.265442 0.00000 -9.92640 -9.92568 -9.92372 -9.92290 -9.90484 -0.88921 -0.87959 -0.82815 -0.67238 -0.65291 -0.58476 -0.55639 -0.55426 -0.54225 -0.51003 -0.45708 -0.44444 -0.43748 -0.42637 -0.40974 -0.38788 -0.37201 -0.35582 -0.34636 -0.33395 -0.33270 -0.32826 -0.29489 -0.29285 -0.27990 -0.26946 -0.18866 -0.18412 -0.15718 0.05459 0.06110 0.06560 0.06920 0.08546 0.08601 0.09129 0.10239 0.11282 0.12026 0.13394 0.13749 0.15662 0.16036 0.16870 0.17662 0.17947 0.18776 0.20337 0.21081 0.21704 0.22038 0.23259 0.24097 0.24361 0.26228 0.26912 0.27213 0.27870 0.30232 0.30755 0.31282 0.32263 0.34747 0.35802 0.36223 0.37022 0.37226 0.38968 0.39822 0.40267 0.40754 0.41600 0.44589 0.45079 0.50831 0.52348 0.56277 0.59513 0.63022 0.64367 0.67384 0.70264 0.80410 0.82441 0.84507 0.85195 0.88594 0.90034 0.91694 0.93400 0.95467 0.96950 0.99823 1.03313 1.06614 1.08384 1.09741 1.09952 1.14635 1.15463 1.17883 1.19131 1.20556 1.22301 1.23406 1.28005 1.31017 1.45808 1.48354 1.57024 22.45214 22.47835 22.51976 22.58595 22.59354 22.59970 22.60325 31.50963 31.52568 31.55401 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 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0.38413 0.40153 0.63024 0.26578 -0.52470 -0.51221 0.36756 0.11344 0.01060 -0.15040 -0.64193 0.71264 -0.58436 -0.19450 -0.57310 -0.25903 0.24985 -0.24304 -0.23724 0.05107 0.55719 0.41991 -0.53825 0.34279 0.42446 -0.33493 0.69845 0.23535 0.95771 0.17922 0.03610 0.43181 -0.76063 0.40286 0.42777 -0.34783 1.76641 0.76272 -0.78433 -0.13126 1.17822 -0.52963 -0.82741 0.91907 0.42031 -0.42268 0.04147 0.03797 -0.08118 -0.02638 -0.02891 -0.01557 0.06752 -0.05609 -0.11997 -0.04178 -0.03027 0.04091 1 N 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 H 1S 2S 12 H 1S 2S 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 N 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 H 1S|2S|12 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15985 0.83026 0.87559 0.84336 0.86330 0.94273 1.08619 0.00244 0.19815 0.31395 1.15987 0.83025 0.87770 0.84132 0.88839 0.89159 1.10745 0.10692 0.07052 0.33530 1.15938 0.83086 0.83520 0.72374 0.89359 0.89738 1.23108 0.03877 0.03442 0.39691 1.17429 0.81432 0.74721 0.60163 0.88789 0.84053 0.91547 0.16755 0.08208 0.17685 1.17431 0.81430 0.74926 0.59413 0.87579 0.88447 0.88050 0.17795 0.11518 0.15678 1.17429 0.81433 0.74736 0.60268 0.82104 0.90016 0.92249 0.08624 0.15430 0.18252 1.17431 0.81430 0.74912 0.59561 0.87890 0.86210 0.89997 0.13289 0.13799 0.17905 1.17440 0.81422 0.74093 0.64758 0.81177 0.86845 0.91509 0.04304 0.12526 0.19797 1.17442 0.81420 0.74208 0.63733 0.81221 0.88048 0.89720 0.05770 0.12715 0.20164 1.17427 0.81435 0.73183 0.69681 0.93057 0.83558 0.91623 0.21007 0.13352 0.19696 0.51258 0.27714 0.51453 0.24493 0.51507 0.24360 0.51208 0.27531 0.51231 0.27685 0.51441 0.24388 0.51494 0.24053 0.51190 0.27465 0.51558 0.21509 0.50739 0.36297 0.51621 0.24711 0.50759 0.35067 0.51292 0.26652 0.50873 0.31790 0.51167 0.22501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N C C C C C C C H H H H H H H H H H H H H H H -0.115809 -0.109301 -0.041333 -0.407817 -0.422667 -0.405403 -0.424238 -0.338724 -0.344407 -0.640202 0.210275 0.240536 0.241331 0.212609 0.210836 0.241707 0.244526 0.213442 0.269329 0.129632 0.236682 0.141739 0.220558 0.173372 0.263326 0.00000 1.67067544e-01 1.83190603e-01 -1.44345050e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4246 0.4656 -3.6689 3.7226 -55.8366 -57.4537 -67.3526 -1.1137 -0.0584 1.2678 4.3777 2.7606 -7.1383 -1.1137 -0.0584 1.2678 3.2394 3.1479 5.8525 -1.0300 0.0690 3.0639 -0.6484 3.4803 7.8887 -0.2729 -1880.9599 -542.7133 -156.0832 -4.7143 -12.9430 -11.9425 -8.1132 -9.1836 -3.1614 -413.7238 -370.0995 -123.3574 20.1700 -2.2382 -3.5681 0 -439.2454699 8.929E-9 7.803E-5 3.2547222,2.0524115,-5.3071338,-0.8280103,-0.0434214,0.9425416 C01 [X(C7H15N3)] 0.1670675 0.1831906 -1.4434505 @ -0.000109738 -0.000123436 0.000086755 -0.000067359 0.000045044 0.000358948 0.000023553 0.000067568 -0.000053361 0.000043032 0.000010364 -0.000138034 -0.000011766 0.000103673 -0.000070368 0.000060705 0.000005721 -0.000207696 0.000101689 0.000003735 -0.000177150 0.000220809 0.000032901 0.000050450 -0.000127338 -0.000199244 -0.000096325 -0.000008449 0.000007848 0.000054053 -0.000020093 0.000057430 0.000047792 -0.000006648 -0.000007604 0.000017811 -0.000014145 -0.000001587 0.000031111 -0.000036090 -0.000063447 0.000019332 0.000054627 -0.000029545 0.000058524 -0.000012401 0.000018068 0.000019897 -0.000001154 -0.000001390 0.000021601 -0.000025847 0.000038421 0.000021541 -0.000023196 -0.000014596 -0.000038484 -0.000034800 -0.000030814 -0.000023912 -0.000000752 0.000027307 0.000015354 0.000023074 0.000012797 -0.000001869 -0.000004885 0.000019311 -0.000002540 -0.000014820 0.000001175 -0.000002720 -0.000008006 0.000020298 0.000009290 126.095 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,1,2/E:(2,3,4,5)(6,7)(9,10)/rA:25NNNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000145715 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.095 0 1 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,1,2/E:(2,3,4,5)(6,7)(9,10)/rA:25NNNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29077.inp" -scrdir="/scratch/" chk=000145715-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 000145715 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 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000363 0.000078 0.019748 0.005225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.152484e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.2607195883 130 300 130 39 39 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,1,2/E:(2,3,4,5)(6,7)(9,10)/rA:25NNNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.251154 0.000000 2.440916 2.448643 0.000000 1.507140 5.266571 3.803168 0.000000 1.511977 5.442322 3.444488 1.519910 0.000000 5.673809 1.508659 3.809048 6.579917 6.766608 0.000000 4.769304 1.513644 3.456575 5.419361 5.802157 1.518911 0.000000 1.486121 2.905526 1.471728 2.514801 2.549061 4.255169 3.360734 0.000000 3.759916 1.489703 1.469920 4.958867 4.718491 2.517212 2.550060 2.446276 0.000000 2.896929 3.761924 1.474112 4.259770 3.362786 4.959400 4.754403 2.475724 2.442822 0.000000 2.246154 5.175519 4.109816 1.099919 2.242932 6.330237 5.018295 2.665821 5.013504 4.732974 0.000000 2.209255 6.007357 4.605009 1.094176 2.279891 7.359956 6.205155 3.400284 5.817088 5.065117 1.850056 0.000000 2.213241 6.273353 4.088629 2.276146 1.094417 7.648476 6.778543 3.444424 5.461798 3.720303 3.166026 2.626400 0.000000 2.249174 5.463810 3.542688 2.245370 1.099888 6.643826 5.679492 2.715531 4.608482 3.323543 2.517542 3.171367 1.853241 0.000000 6.165187 2.247949 4.111686 7.108516 7.100837 1.100048 2.241437 4.707806 2.666885 5.011957 6.848701 7.977574 7.967617 6.831154 0.000000 6.417918 2.209493 4.610824 7.325239 7.621011 1.094080 2.278725 5.075241 3.403311 5.804547 7.098267 8.012084 8.476873 7.591976 1.850726 0.000000 4.985477 2.213440 4.102478 5.438740 6.093179 2.275623 1.094367 3.738822 3.445220 5.500462 4.964224 6.091158 7.082635 6.091283 3.165172 2.625700 0.000000 4.724241 2.250382 3.552954 5.237224 5.504128 2.243694 1.100037 3.293908 2.713207 4.665439 4.714213 6.136114 6.529264 5.190492 2.514317 3.169951 1.854208 0.000000 2.104455 2.496750 2.086740 2.830786 3.361692 3.825321 2.782183 1.103097 2.656887 3.393709 2.790706 3.537129 4.265647 3.634405 4.498130 4.504836 2.892897 2.965575 0.000000 2.170620 3.294676 2.161261 2.712262 2.616609 4.381472 3.346596 1.138432 2.736188 2.856589 2.510595 3.760524 3.642694 2.333961 4.661660 5.328631 3.817301 2.909377 1.815437 0.000000 4.525572 2.107971 2.088770 5.850124 5.467893 2.825706 3.359346 3.379683 1.106033 2.612865 6.017046 6.660352 6.074266 5.383711 2.778953 3.534633 4.266023 3.626874 3.631877 3.750970 0.000000 4.173480 2.169251 2.164336 5.188365 4.843553 2.707211 2.609960 2.798160 1.137231 2.774835 5.078416 6.163096 5.659084 4.474786 2.505268 3.755981 3.635892 2.324483 3.145616 2.603540 1.809767 0.000000 3.887287 3.991788 2.115115 5.309226 4.420677 5.050114 5.171813 3.415152 2.647346 1.104694 5.805474 6.056327 4.662612 4.397952 4.998622 5.804957 5.987724 5.194626 4.190200 3.847205 2.331709 3.076368 0.000000 3.330288 4.225834 2.181848 4.448760 3.383095 5.240810 4.954350 2.830687 2.819144 1.121856 4.769554 5.374990 3.804421 2.983755 5.118478 6.200332 5.779915 4.616633 3.843639 2.753768 3.090930 2.680537 1.800917 0.000000 2.522570 4.539743 2.107470 3.862124 2.832040 5.861013 5.529062 2.713333 3.382379 1.100841 4.554913 4.518552 2.914500 3.049851 6.021661 6.654819 6.144356 5.470946 3.661295 3.235545 3.585461 3.795924 1.786173 1.804058 0.000000 C7H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,1,2/E:(2,3,4,5)(6,7)(9,10)/rA:25NNNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.5362864 0.6866803 0.5716531 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= 4095 NPrTT= 20355 LenC2= 3925 LenP2D= 13673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.21D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -439.109788456180 -439.156993611503 -0.047205155323 -439.240351164695 -0.083357553193 -439.241305284394 -0.000954119699 -439.245515609301 -0.004210324906 -439.245567756216 -0.000052146915 -439.245576279158 -0.000008522942 -439.245487753346 0.000088525812 -439.245487882739 -0.000000129393 -439.245487929466 -0.000000046727 -439.245487952112 -0.000000022647 -439.245487954584 -0.000000002472 -439.245487954637 -0.000000000052 -439.245487954647 -0.000000000010 -439.245487954642 0.000000000005 -439.245487955 15 4.371126926847e+02 -2.117765513830e+03 6.931466136023e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388163. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 9.86D+01 2.39D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 1.63D+01 6.40D-01. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 3.92D-02 1.81D-02. 75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 8.58D-06 2.77D-04. 33 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 3.74D-10 2.21D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 1.16D-14 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 336 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.022 0.415 96.935 -1.198 1.172 73.392 161.955 1.480 155.943 -2.740 -0.832 132.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT771.500S 2017-07-21T13:58:34.000+02:00 -14.00189 -13.99900 -13.98450 -9.94737 -9.94097 -9.92641 -9.92568 -9.92372 -9.92290 -9.90485 -0.88922 -0.87959 -0.82816 -0.67238 -0.65291 -0.58476 -0.55639 -0.55426 -0.54225 -0.51003 -0.45708 -0.44444 -0.43748 -0.42637 -0.40974 -0.38788 -0.37202 -0.35582 -0.34636 -0.33395 -0.33270 -0.32826 -0.29489 -0.29285 -0.27990 -0.26946 -0.18866 -0.18412 -0.15718 0.05459 0.06110 0.06560 0.06920 0.08546 0.08601 0.09129 0.10239 0.11282 0.12026 0.13394 0.13748 0.15662 0.16036 0.16870 0.17662 0.17947 0.18776 0.20336 0.21081 0.21704 0.22037 0.23259 0.24097 0.24361 0.26228 0.26911 0.27213 0.27870 0.30232 0.30754 0.31281 0.32263 0.34747 0.35802 0.36223 0.37022 0.37225 0.38968 0.39822 0.40266 0.40754 0.41600 0.44589 0.45078 0.50831 0.52347 0.56277 0.59513 0.63022 0.64367 0.67383 0.70264 0.80410 0.82442 0.84506 0.85195 0.88594 0.90033 0.91694 0.93401 0.95467 0.96950 0.99823 1.03313 1.06614 1.08384 1.09741 1.09952 1.14635 1.15463 1.17883 1.19131 1.20556 1.22301 1.23406 1.28004 1.31017 1.45808 1.48354 1.57023 22.45214 22.47835 22.51976 22.58595 22.59354 22.59970 22.60325 31.50962 31.52568 31.55401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N C C C C C C C H H H H H H H H H H H H H H H -0.115818 -0.109296 -0.041316 -0.407835 -0.422653 -0.405412 -0.424231 -0.338762 -0.344434 -0.640196 0.210276 0.240544 0.241329 0.212611 0.210843 0.241708 0.244529 0.213442 0.269349 0.129647 0.236680 0.141742 0.220560 0.173370 0.263324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N C C C C C C C -0.115818 -0.109296 -0.041316 0.042986 0.031287 0.047139 0.033740 0.060234 0.033988 0.017058 0.00000 1.53367097e-01 -1.51207541e-01 1.44866531e+00 1.17021585e+02 4.14855987e-01 9.69350932e+01 -1.19810851e+00 1.17206960e+00 7.33921251e+01 -8.3099 0.0003 0.0005 0.0006 8.5204 19.7631 51.7268 65.6688 85.7735 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 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