Gaussian 09 GINC-KIMIK2078 CBGUSER 000276780 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.21159999999986 0 1 AuxInfo=1/0/N:17,14,13,11,12,10,9,18,16,15,7,8,6,3,5,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:30SON2N2N2NNNC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s10;s12s13;s1s3s4;s4s5s6;s2;s5s7s8;s11;s13;s14;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9602.inp" -scrdir="/scratch/" chk=000276780.chk nprocshared=4 mem=3GB #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 000276780 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 32 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 17 17 17 9 15 12 17 10 15 15 16 16 18 16 25 26 18 27 28 18 29 30 10 11 13 12 19 14 14 20 21 22 23 24 1.7502 1.8203 1.3787 1.4474 1.4177 1.3228 1.3678 1.355 1.4075 1.3385 1.38 1.0082 1.0175 1.4185 1.0197 1.0126 1.396 1.0101 1.0294 1.4199 1.3899 1.4084 1.3995 1.0838 1.4186 1.3864 1.0895 1.0887 1.0979 1.0938 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 12 10 15 16 16 16 25 18 18 27 18 18 29 1 1 10 3 3 9 9 9 12 2 2 11 10 10 14 12 12 13 1 1 3 4 4 5 2 2 2 22 22 23 5 5 7 1 2 3 4 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 15 17 15 16 18 25 26 26 27 28 28 29 30 30 10 11 11 9 13 13 12 19 19 11 14 14 14 20 20 13 21 21 3 4 4 5 6 6 22 23 24 23 24 24 7 8 8 89.699 117.7867 111.7706 125.0119 125.7323 121.0272 121.013 117.8368 115.0567 117.1941 112.2914 119.8487 117.3243 114.0082 109.6259 127.9849 122.3892 115.4289 124.7069 119.8642 116.3416 121.1954 122.463 125.3144 111.9799 122.7057 118.7899 119.8123 121.3979 119.9095 118.6718 121.4187 113.4756 113.5451 132.9793 121.1523 126.3337 112.514 101.7549 110.3517 110.3528 110.9837 110.9838 111.9712 115.4536 128.7816 115.7224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 15 15 9 9 17 17 12 12 12 15 15 10 10 16 16 15 15 18 18 16 16 25 25 26 26 27 27 28 28 29 29 30 30 1 1 11 11 1 1 10 10 3 3 9 9 9 9 19 19 2 2 11 11 10 10 20 20 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 15 15 12 12 17 17 17 10 10 15 15 15 15 16 16 16 16 18 18 16 16 16 16 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 10 11 3 4 11 14 22 23 24 9 13 1 4 1 3 5 6 4 6 7 8 4 5 4 5 5 8 5 8 5 7 5 7 3 13 3 13 12 19 12 19 14 20 14 20 2 14 2 14 13 21 13 21 12 21 12 21 -0.0503 179.9736 0.039 -179.9847 -0.0079 179.9949 -179.9926 62.1473 -62.1319 -0.0262 -179.9985 -0.0147 -179.985 -179.5115 0.4587 177.8479 -2.0819 1.7171 -178.3441 -166.5952 15.8973 178.2229 -1.7121 2.3415 -177.5935 -6.7424 171.101 -142.0562 35.7873 -160.6868 21.8114 -15.1492 167.3489 0.0549 -179.9713 -179.9673 0.0065 179.9689 -0.0285 -0.0045 179.9981 179.9677 -0.0293 -0.0035 179.9995 -179.997 -0.0002 0.0004 179.9972 -179.9999 -0.0009 0.0028 -179.9981 -0.0009 -179.9999 179.996 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7702 LenP2D= 24531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.65D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.01064 0.01338 0.01480 0.01626 0.01661 0.01723 0.01833 0.01865 0.01913 0.01919 0.01953 0.01972 0.01973 0.02003 0.02020 0.02055 0.02080 0.02128 0.02136 0.02156 0.02162 0.03169 0.09913 0.10014 0.10593 0.12180 0.13202 0.15639 0.15982 0.15999 0.16000 0.16001 0.16014 0.16018 0.16040 0.16052 0.16226 0.16424 0.21956 0.22651 0.22946 0.23835 0.24695 0.24954 0.24970 0.25000 0.25004 0.25029 0.25358 0.27541 0.27670 0.28255 0.33925 0.34378 0.34557 0.34874 0.35044 0.35573 0.37476 0.38546 0.38831 0.41490 0.41735 0.42356 0.42487 0.43252 0.43468 0.44501 0.45021 0.45429 0.45815 0.45961 0.46288 0.46745 0.47722 0.48209 0.49247 0.51104 0.51402 0.57837 0.58900 0.91147 1.17653 RFO step: Lambda=-2.13959579D-06. 1 2 3 0.00156909 0.00000257 0.00000000 0.00000195 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.42149 3.54442 2.65836 2.76412 2.65441 2.53240 2.57540 2.59660 2.60648 2.55090 2.58573 1.92307 1.95916 2.60990 1.92169 1.91919 2.58392 1.92308 1.99584 2.70574 2.66196 2.67871 2.67811 2.06504 2.68897 2.65242 2.06754 2.06731 2.07867 2.09418 2.09410 1.52766 2.04986 1.97149 2.12092 2.12728 2.06396 2.04664 2.17258 2.03762 2.14552 2.10004 2.14920 1.95900 2.17499 1.92484 2.22448 2.13386 2.02032 2.19001 2.07285 2.05329 2.10752 2.12237 2.16716 2.00416 2.11186 2.09048 2.08328 2.10943 2.10402 2.06162 2.11755 1.98046 2.03845 2.26427 2.14318 2.12287 2.01713 1.83589 1.94416 1.94381 1.91352 1.91368 1.91139 2.02196 2.17374 2.08748 -0.00018 3.14124 0.00053 3.14070 -0.00142 3.13957 -3.13926 1.07210 -1.06743 0.00062 -3.14120 -0.00074 -3.14068 3.14111 -0.00219 -3.14151 -0.00041 0.00191 -3.13921 3.14136 0.00297 -3.14029 0.00083 -0.00058 3.14054 -0.00002 3.13853 -3.13747 0.00109 3.13927 0.00099 -0.00361 3.14131 -0.00019 -3.14157 3.14157 0.00019 -3.14126 0.00042 0.00014 -3.14137 -3.14151 0.00028 -0.00015 -3.14155 3.14046 -0.00050 -0.00122 3.14101 -3.14047 0.00064 0.00054 -3.14153 -0.00020 -3.14130 3.14119 0.00010 0.00014 0.00003 -0.00002 0.00006 -0.00005 -0.00003 -0.00011 0.00000 0.00004 -0.00048 -0.00009 -0.00008 0.00016 -0.00004 -0.00009 0.00000 -0.00004 -0.00003 -0.00025 -0.00007 -0.00018 0.00004 -0.00018 -0.00003 0.00004 0.00008 -0.00002 -0.00008 0.00000 -0.00011 -0.00011 0.00005 -0.00013 0.00009 0.00029 -0.00011 -0.00009 -0.00013 0.00022 0.00007 -0.00006 0.00000 -0.00005 0.00002 0.00003 -0.00009 -0.00007 0.00016 0.00005 0.00000 -0.00006 -0.00009 0.00007 0.00002 -0.00020 0.00011 0.00009 -0.00007 0.00003 0.00004 -0.00004 0.00005 -0.00001 -0.00009 -0.00012 0.00021 0.00004 0.00016 -0.00020 0.00011 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00004 0.00016 -0.00020 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00004 0.00005 0.00012 0.00006 0.00010 -0.00008 -0.00011 -0.00001 -0.00015 -0.00004 0.00000 0.00007 0.00010 -0.00004 0.00009 -0.00009 0.00004 0.00008 -0.00006 0.00002 -0.00013 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00025 -0.00012 0.00003 0.00003 -0.00007 0.00000 0.00006 -0.00010 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00007 0.00007 -0.00001 -0.00004 0.00008 0.00006 -0.00002 -0.00003 0.00000 -0.00005 -0.00005 0.00004 0.00011 -0.00002 0.00018 0.00021 0.00007 0.00020 -0.00028 0.00004 0.00005 -0.00009 -0.00008 0.00033 -0.00027 0.00005 -0.00009 0.00004 -0.00009 0.00006 0.00003 -0.00005 0.00006 -0.00002 -0.00001 -0.00002 0.00003 -0.00006 0.00004 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00013 0.00011 -0.00009 -0.00001 0.00010 0.00006 0.00000 0.00001 -0.00006 -0.00006 0.00006 -0.00012 0.00018 -0.00007 0.00003 0.00003 -0.00012 0.00059 0.00000 -0.00001 -0.00001 0.00003 -0.00005 -0.00017 -0.00009 0.00018 -0.00064 -0.00071 0.00014 0.00015 0.00097 -0.00097 -0.00175 0.00177 -0.00073 -0.00027 0.00050 -0.00088 -0.00011 -0.00092 0.00145 0.00194 0.00430 0.00416 0.00157 0.00119 -0.00139 0.00007 -0.00001 0.00007 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00004 -0.00001 0.00114 0.00072 0.00021 0.00002 -0.00022 0.00008 -0.00025 -0.00024 0.00032 -0.00071 -0.00014 -0.00010 0.00031 -0.00005 -0.00011 -0.00002 0.00005 0.00000 -0.00050 -0.00008 -0.00044 -0.00002 -0.00026 0.00003 -0.00011 0.00004 0.00000 -0.00011 -0.00001 -0.00012 -0.00011 -0.00003 -0.00080 0.00024 -0.00010 -0.00056 -0.00066 -0.00111 0.00177 0.00032 -0.00049 0.00019 -0.00026 -0.00038 0.00065 -0.00033 -0.00006 0.00040 0.00035 -0.00012 -0.00024 -0.00027 0.00020 0.00007 -0.00064 0.00040 0.00024 0.00000 -0.00001 0.00002 -0.00013 0.00026 -0.00013 -0.00023 0.00011 0.00013 0.00047 0.00017 -0.00064 0.00037 -0.00007 -0.00002 0.00006 0.00006 -0.00038 0.00027 0.00023 -0.00050 0.00003 0.00005 -0.00029 0.00023 -0.00001 0.00006 -0.00004 -0.00031 0.00024 -0.00046 -0.00023 0.00047 -0.00013 0.00163 0.00225 -0.00093 -0.00099 -0.00030 -0.00024 0.00001 -0.00189 -0.00112 -0.00118 0.00205 0.00200 -0.00056 0.00124 -0.00552 -0.00371 -0.00180 -0.00377 0.00179 -0.00019 0.00022 0.00001 0.00020 -0.00001 -0.00007 0.00000 -0.00005 0.00002 -0.00018 -0.00018 0.00005 0.00006 0.00012 0.00006 0.00005 -0.00001 -0.00007 -0.00007 -0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00005 0.00083 0.00047 0.00010 0.00005 -0.00019 0.00001 -0.00025 -0.00018 0.00022 -0.00069 -0.00012 -0.00012 0.00030 -0.00005 -0.00013 -0.00001 0.00006 -0.00002 -0.00046 -0.00009 -0.00037 0.00005 -0.00027 -0.00001 -0.00003 0.00010 -0.00002 -0.00014 -0.00001 -0.00017 -0.00016 0.00001 -0.00069 0.00022 0.00008 -0.00035 -0.00058 -0.00091 0.00149 0.00036 -0.00045 0.00009 -0.00033 -0.00005 0.00038 -0.00028 -0.00015 0.00043 0.00026 -0.00006 -0.00020 -0.00032 0.00027 0.00005 -0.00065 0.00038 0.00027 -0.00007 0.00002 0.00004 -0.00011 0.00024 -0.00012 -0.00021 -0.00003 0.00024 0.00038 0.00016 -0.00054 0.00042 -0.00006 -0.00001 0.00000 0.00000 -0.00032 0.00015 0.00042 -0.00057 0.00006 0.00008 -0.00041 0.00082 -0.00001 0.00005 -0.00005 -0.00028 0.00019 -0.00062 -0.00032 0.00065 -0.00077 0.00092 0.00238 -0.00079 -0.00003 -0.00127 -0.00199 0.00179 -0.00262 -0.00138 -0.00068 0.00118 0.00189 -0.00148 0.00269 -0.00357 0.00060 0.00236 -0.00220 0.00297 -0.00158 0.00029 0.00001 0.00027 -0.00001 -0.00010 0.00000 -0.00007 0.00002 -0.00023 -0.00022 0.00009 0.00010 0.00014 0.00008 0.00005 -0.00001 -0.00006 -0.00009 -0.00001 -0.00003 -0.00008 -0.00005 -0.00009 -0.00006 3.42232 3.54489 2.65845 2.76417 2.65422 2.53241 2.57515 2.59642 2.60670 2.55021 2.58562 1.92296 1.95945 2.60985 1.92157 1.91919 2.58398 1.92306 1.99538 2.70565 2.66158 2.67875 2.67784 2.06503 2.68894 2.65252 2.06752 2.06717 2.07866 2.09401 2.09394 1.52767 2.04917 1.97171 2.12100 2.12693 2.06338 2.04573 2.17407 2.03798 2.14507 2.10013 2.14886 1.95895 2.17537 1.92456 2.22433 2.13429 2.02058 2.18995 2.07265 2.05298 2.10779 2.12242 2.16651 2.00454 2.11213 2.09042 2.08330 2.10947 2.10390 2.06185 2.11743 1.98025 2.03843 2.26451 2.14356 2.12303 2.01659 1.83631 1.94410 1.94380 1.91352 1.91368 1.91107 2.02212 2.17416 2.08691 -0.00012 3.14132 0.00013 3.14151 -0.00143 3.13962 -3.13932 1.07182 -1.06724 0.00000 -3.14152 -0.00009 -3.14145 -3.14115 0.00020 3.14089 -0.00044 0.00063 -3.14121 -3.14004 0.00035 3.14151 0.00016 0.00059 -3.14076 -0.00151 3.14122 -3.14104 0.00168 -3.14156 -0.00121 -0.00063 3.13972 0.00010 -3.14156 -3.14135 0.00017 -3.14136 0.00042 0.00007 -3.14135 3.14145 0.00006 -0.00006 -3.14145 3.14061 -0.00041 -0.00117 3.14100 -3.14054 0.00055 0.00053 -3.14157 -0.00028 -3.14135 3.14110 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000477 0.000094 0.005105 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.644413e-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 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 17 17 17 9 15 12 17 10 15 15 16 16 18 16 25 26 18 27 28 18 29 30 10 11 13 12 19 14 14 20 21 22 23 24 1.8106 1.8756 1.4067 1.4627 1.4047 1.3401 1.3628 1.3741 1.3793 1.3499 1.3683 1.0176 1.0367 1.3811 1.0169 1.0156 1.3674 1.0177 1.0562 1.4318 1.4086 1.4175 1.4172 1.0928 1.4229 1.4036 1.0941 1.094 1.1 1.1082 1.1082 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 12 10 15 16 16 16 25 18 18 27 18 18 29 1 1 10 3 3 9 9 9 12 2 2 11 10 10 14 12 12 13 1 1 3 4 4 5 2 2 2 22 22 23 5 5 7 1 2 3 4 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 15 17 15 16 18 25 26 26 27 28 28 29 30 30 10 11 11 9 13 13 12 19 19 11 14 14 14 20 20 13 21 21 3 4 4 5 6 6 22 23 24 23 24 24 7 8 8 87.5286 117.4481 112.9582 121.52 121.8839 118.2563 117.2638 124.4798 116.7469 122.9293 120.3234 123.1399 112.2424 124.6176 110.2855 127.4532 122.2614 115.7558 125.4785 118.7657 117.645 120.7521 121.6028 124.1692 114.83 121.0008 119.7759 119.363 120.8611 120.5512 118.122 121.3268 113.472 116.7948 129.7332 122.7953 121.6315 115.5731 105.1886 111.3923 111.3722 109.6364 109.6457 109.5147 115.8501 124.5459 119.6037 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 15 15 9 9 17 17 12 12 12 15 15 10 10 16 16 15 15 18 18 16 16 25 25 26 26 27 27 28 28 29 29 30 30 1 1 11 11 1 1 10 10 3 3 9 9 9 9 19 19 2 2 11 11 10 10 20 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 15 15 12 12 17 17 17 10 10 15 15 15 15 16 16 16 16 18 18 16 16 16 16 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 10 11 3 4 11 14 22 23 24 9 13 1 4 1 3 5 6 4 6 7 8 4 5 4 5 5 8 5 8 5 7 5 7 3 13 3 13 12 19 12 19 14 20 14 20 2 14 2 14 13 21 13 21 12 21 12 -0.0101 179.9799 0.0305 179.9486 -0.0815 179.8841 -179.8666 61.4266 -61.1591 0.0354 -179.9776 -0.0426 -179.9475 -180.0276 -0.1253 180.005 -0.0235 0.1093 -179.8638 -180.0134 0.1703 180.0744 0.0478 -0.0335 -180.0601 -0.0014 179.8246 -179.7638 0.0622 -180.1331 0.057 -0.2066 179.9835 -0.011 -179.9988 -180.0015 0.0106 -179.9811 0.0242 0.0078 -179.987 180.0048 0.0159 -0.0086 -179.9975 179.9352 -0.0284 -0.07 179.9664 -179.9359 0.0365 0.0309 -179.9966 -0.0116 -179.9832 179.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.21159999999986 AuxInfo=1/0/N:17,14,13,11,12,10,9,18,16,15,7,8,6,3,5,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:30SON2N2N2NNNC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s10;s12s13;s1s3s4;s4s5s6;s2;s5s7s8;s11;s13;s14;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.283656 0.000000 2.642284 5.558265 0.000000 2.678396 7.469410 2.467302 0.000000 5.048793 9.810866 4.451190 2.406275 0.000000 4.754752 8.531550 2.982183 2.440538 2.317987 0.000000 6.583855 11.696554 6.608646 4.276476 2.331424 4.618146 0.000000 4.582353 9.839498 5.311991 2.859683 2.465938 4.391119 2.383199 0.000000 1.750163 3.678930 2.398910 3.818707 6.200419 5.260557 8.022911 6.190086 0.000000 2.597818 4.142250 1.417684 3.619951 5.799648 4.390782 7.871390 6.349792 1.419931 0.000000 2.826549 2.467874 3.703123 5.180045 7.574473 6.627269 9.331121 7.400843 1.389948 2.462231 0.000000 4.058603 1.378746 4.184948 6.113802 8.440344 7.162802 10.358360 8.558338 2.369998 2.772103 1.399512 0.000000 3.946587 3.612148 2.503463 4.917739 6.942754 5.227681 9.107651 7.706807 2.447772 1.408443 2.866206 2.428174 0.000000 4.515126 2.318932 3.739054 6.022871 8.182822 6.580733 10.274492 8.706383 2.783247 2.405574 2.473153 1.418592 1.386440 0.000000 1.820326 6.125467 1.322763 1.367824 3.691559 2.957698 5.639699 4.100087 2.518568 2.269486 3.904034 4.761289 3.611034 4.664198 0.000000 3.996355 8.477515 3.050328 1.354971 1.407498 1.380032 3.669629 3.050927 4.929309 4.417488 6.317429 7.100991 5.536801 6.787382 2.415287 0.000000 5.578055 1.447434 6.446954 8.041912 10.439451 9.419760 12.147892 10.135298 4.250334 5.078150 2.865867 2.420055 4.840651 3.663159 6.768319 9.179388 0.000000 5.218144 10.313790 5.271740 2.891226 1.338466 3.600021 1.418482 1.395969 6.637458 6.505182 7.951397 8.974945 7.767041 8.910212 4.258046 2.443956 10.777575 0.000000 3.062060 2.786228 4.559276 5.663190 8.065882 7.377683 9.634655 7.565628 2.160366 3.446018 1.083820 2.182114 3.950019 3.463299 4.508192 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3.330559 5.722899 4.431498 7.901611 10.250771 1.099985 11.986435 3.673398 6.609088 4.472271 0.000000 5.376325 2.133095 6.490016 7.949620 10.331480 9.151354 12.020354 9.879137 4.216640 5.204738 2.866481 2.778122 5.142054 4.098810 6.701516 9.068139 1.108190 10.656463 2.373454 6.145262 4.510602 1.804809 0.000000 5.372279 2.132817 6.485341 7.944876 10.326407 9.145725 12.015361 9.873539 4.212729 5.200432 2.863609 2.775899 5.138274 4.096086 6.696684 9.062993 1.108151 10.651440 2.371997 6.141359 4.508562 1.804880 1.810120 0.000000 5.690141 9.171502 3.639385 3.298213 2.470076 1.017647 4.613730 4.712456 6.009325 4.980422 7.357780 7.788443 5.640843 7.040858 3.820469 2.055798 10.122018 3.819530 8.177907 5.248821 7.720398 11.100557 10.107048 10.101088 0.000000 4.267863 7.353672 1.876380 2.575863 3.261482 1.036742 5.574013 4.846844 4.277764 3.170993 5.586916 5.970940 3.856960 5.248207 2.437265 2.060772 8.316183 4.432371 6.457736 3.593642 5.982044 9.286163 8.328884 8.322985 1.817962 0.000000 7.341182 12.248227 6.765667 4.701410 2.446630 4.598971 1.016916 3.273932 8.567456 8.129078 9.958397 10.853500 9.233559 10.529062 6.028759 3.825738 12.831458 2.050781 10.422600 9.172296 11.415787 13.911641 12.616997 12.611970 4.357904 5.608615 0.000000 7.162317 12.394982 7.250415 4.890107 3.260778 5.585120 1.015593 2.630254 8.653354 8.504377 9.976968 11.043820 9.758223 10.944777 6.246726 4.477997 12.784756 2.112774 10.263190 9.886769 11.918420 13.882899 12.491555 12.486125 5.617784 6.494939 1.763065 0.000000 5.115122 10.489091 5.960239 3.535894 3.329981 5.231779 2.629174 1.017652 6.796577 6.983532 8.005462 9.212543 8.358684 9.365685 4.716861 3.871778 10.697918 2.103968 8.127930 8.733584 10.413733 11.796456 10.352645 10.346879 5.704213 5.857111 3.633839 2.476089 0.000000 3.502465 8.796120 4.129475 1.735190 2.536166 3.767487 3.277936 1.056153 5.064669 5.155997 6.344417 7.479428 6.524128 7.554860 2.881781 2.424970 9.128052 2.019504 6.601610 6.904859 8.592869 10.227139 8.843615 8.838040 4.456676 4.210536 4.066155 3.661624 1.836369 0.000000 1.2725576 0.1475405 0.1323262 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7707 LenP2D= 24600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.72D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 197 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1188.63906824339 -1188.58967183231 0.049396411080 -1188.87401124788 -0.284339415568 -1188.90063713414 -0.026625886260 -1188.98707585567 -0.086438721530 -1188.99035117243 -0.003275316761 -1188.99103223372 -0.000681061296 -1188.99113154518 -0.000099311455 -1188.99114702454 -0.000015479366 -1188.99120143271 -0.000054408166 -1188.99120102663 0.000000406083 -1188.99120171084 -0.000000684213 -1188.99120179540 -0.000000084566 -1188.99120182011 -0.000000024709 -1188.99120182124 -0.000000001128 -1188.99120182134 -0.000000000102 -1188.99120182135 -0.000000000012 -1188.99120182 17 1.184702592963e+03 -5.477799935915e+03 1.761380732303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32560203e+00 -7.83912966e-01 -4.55020785e-01 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 16 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010456229 -0.028151516 -0.019711382 0.011508896 0.000904577 0.001078116 0.007654398 0.011182342 0.007939310 -0.007664935 0.004908125 0.004727607 0.006232804 0.001292378 -0.002526272 0.010912656 -0.004868093 -0.004074735 0.011680580 -0.004472128 0.009720483 0.005825176 0.013096431 0.000502321 -0.000655921 0.007268347 0.005025948 -0.016152644 0.010432822 0.006469362 0.006330453 -0.003453295 -0.002107348 0.004324937 0.009860268 0.006838754 -0.005231669 0.004754191 0.003059912 0.000676658 0.000864339 0.000575454 -0.012436094 0.000350481 -0.000166597 -0.010707098 -0.007083994 -0.003625617 0.010492028 0.007315083 0.005385806 -0.003985703 0.001800167 0.001859340 0.001989452 -0.004715853 -0.003145210 -0.001294897 0.002159857 0.001437918 0.003256008 0.000383556 0.000382607 0.002333134 -0.006739029 -0.004503946 -0.001574779 -0.003142013 -0.008710634 -0.001933609 -0.009163932 0.000176232 -0.011638020 0.000279750 -0.000727436 0.008662757 -0.005321059 -0.002336402 0.005743662 0.005882873 -0.000715623 -0.003588135 -0.010405103 -0.005689556 -0.010238515 -0.004121002 -0.005676292 -0.000065352 0.008901432 0.008537881 0.028151516 0.007327913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1189.01138431663 -1189.01160778595 -0.000223469324 -1189.01159930209 0.000008483868 -1189.01161044239 -0.000011140304 -1189.01166398366 -0.000053541271 -1189.01166368030 0.000000303361 -1189.01166417715 -0.000000496846 -1189.01166427384 -0.000000096694 -1189.01166430745 -0.000000033609 -1189.01166430846 -0.000000001008 -1189.01166430852 -0.000000000067 -1189.01166430854 -0.000000000014 -1189.01166431 12 1.184331021154e+03 -5.478911811023e+03 1.762173914872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098029 -18.787107 -14.028676 -14.010453 -13.999918 -13.990657 -13.984630 -13.976179 -10.025002 -10.004147 -9.981294 -9.959126 -9.947064 -9.932324 -9.929873 -9.907159 -9.901679 -9.896750 -7.699441 -5.721350 -5.717555 -5.710117 -0.962184 -0.923442 -0.893375 -0.861320 -0.812271 -0.796265 -0.784520 -0.760692 -0.715333 -0.673535 -0.657215 -0.630763 -0.605671 -0.558409 -0.538660 -0.531691 -0.530034 -0.516828 -0.484945 -0.478776 -0.465955 -0.454203 -0.437162 -0.431075 -0.414140 -0.408303 -0.392740 -0.392518 -0.389604 -0.368724 -0.368407 -0.352134 -0.343967 -0.338714 -0.312033 -0.299827 -0.275805 -0.268097 -0.255247 -0.235536 -0.234010 -0.225526 -0.221244 -0.217273 -0.203735 -0.196969 -0.164213 -0.059346 -0.029998 -0.012180 -0.008829 0.019806 0.039290 0.045446 0.058636 0.071533 0.081641 0.092277 0.096671 0.105167 0.118541 0.123609 0.144415 0.145868 0.161553 0.166234 0.167773 0.171295 0.180421 0.189946 0.198687 0.201882 0.215361 0.228353 0.235167 0.249927 0.256580 0.262465 0.279049 0.286523 0.287765 0.292559 0.297796 0.308404 0.313217 0.325092 0.334922 0.338882 0.345919 0.347053 0.355750 0.364263 0.366633 0.381139 0.386610 0.389752 0.395428 0.408373 0.418915 0.425940 0.429626 0.432341 0.436996 0.440106 0.443679 0.455917 0.458979 0.463841 0.475615 0.496435 0.501375 0.514530 0.517038 0.527627 0.543611 0.545778 0.590168 0.592741 0.605819 0.622756 0.633485 0.637787 0.656082 0.658400 0.672890 0.679301 0.703626 0.711264 0.719737 0.727369 0.786097 0.788396 0.799335 0.816769 0.820572 0.848387 0.873789 0.896014 0.907819 0.910185 0.927323 0.937648 0.961793 0.978801 0.993409 1.015766 1.030017 1.043945 1.050577 1.071233 1.081279 1.089060 1.115806 1.130080 1.162411 1.186093 1.212673 1.233030 1.244845 1.294095 1.318514 1.350667 1.391302 1.422178 1.452972 1.486826 1.501415 1.806123 5.109627 5.140116 5.234937 7.522645 22.292162 22.388291 22.454597 22.481554 22.516956 22.544899 22.591996 22.652186 22.716298 22.789819 31.424056 31.478141 31.483154 31.543176 31.555231 31.576954 41.566427 191.796886 121.095794 29.116510 22.046216 22.045321 22.044922 22.045655 22.045732 22.045998 15.960984 15.959514 15.956212 15.957377 15.958343 15.953402 15.954091 15.954203 15.955006 15.954953 18.392337 17.454539 17.459233 17.471373 2.537407 1.850185 1.869496 1.893992 2.000937 1.967291 2.058106 1.725269 1.983683 1.760912 1.859725 1.759160 1.833000 1.724233 1.548299 1.781590 1.528084 1.470495 1.553563 1.470790 1.599748 1.731320 1.492841 1.542000 1.686424 1.152947 1.245248 1.188613 1.658083 1.171099 1.512408 1.590439 1.640922 1.204801 1.344248 1.845677 2.086976 1.539431 1.407113 1.704951 2.030600 2.007793 1.924933 1.706097 1.763485 1.638141 1.745243 1.882177 1.477411 1.901013 1.994250 1.986469 1.306497 2.231969 2.322771 2.235414 1.431514 1.193200 1.319689 1.497868 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1.01472 1.09013 0.23003 0.27920 0.40887 1.15905 0.83138 0.82150 0.71998 0.94859 1.06242 1.14746 0.17807 0.31155 0.44296 1.15911 0.83128 0.82671 0.73321 1.03956 1.00901 1.09749 0.27577 0.25322 0.40665 1.17438 0.81385 0.73562 0.72269 0.89506 0.85974 0.83670 0.03577 0.08797 0.19414 1.17434 0.81399 0.76640 0.30423 0.85789 0.88373 0.85732 -0.03226 -0.10234 0.06168 1.17425 0.81410 0.73993 0.54364 0.89283 0.90166 0.85911 0.03811 0.20192 0.24129 1.17447 0.81404 0.77486 0.31934 0.76151 0.90634 0.85887 -0.01155 -0.02777 0.10405 1.17437 0.81410 0.75143 0.53525 0.91211 0.88653 0.82007 0.02571 0.19286 0.22045 1.17434 0.81414 0.74907 0.54085 0.93261 0.86932 0.82675 0.09272 0.14030 0.20794 1.17450 0.81410 0.77254 0.49543 0.89094 0.81857 0.81631 0.04529 0.17698 0.21384 1.17446 0.81434 0.78341 0.22467 0.88115 0.83455 0.80372 0.04252 0.11391 0.14578 1.17435 0.81432 0.74803 0.68709 0.94609 0.79486 0.89456 0.21758 0.10668 0.15490 1.17448 0.81448 0.78669 0.17814 0.85504 0.84958 0.80752 -0.00109 0.13764 0.15182 0.51409 0.23165 0.51352 0.23903 0.51140 0.23825 0.51311 0.24261 0.51167 0.26779 0.51168 0.26774 0.49002 0.19028 0.45838 0.13685 0.48540 0.17071 0.49375 0.19469 0.49486 0.20905 0.44257 0.12123 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.212780 -0.267522 -0.175227 -0.227347 -0.180572 -0.624168 -0.622979 -0.632013 -0.355920 0.415001 -0.406850 0.325843 -0.332866 -0.348043 -0.218508 0.181492 -0.538458 0.245682 0.254254 0.247454 0.250347 0.244282 0.220535 0.220575 0.319708 0.404776 0.343890 0.311556 0.296093 0.436201 0.00000 -1.63025444e+00 -8.56534706e-01 -6.30453287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1437 -2.1771 -1.6025 4.9475 -63.7119 -102.7503 -111.6723 -0.6917 2.5291 11.4043 28.9996 -10.0388 -18.9608 -0.6917 2.5291 11.4043 -267.3990 -16.5034 27.1713 -4.9400 -110.5188 -77.3033 -3.8661 -7.7138 16.3958 -14.0869 -5925.3648 -787.3023 -459.2402 124.7477 63.1088 139.8639 -162.1961 -100.1038 -212.0252 -1367.4104 -1464.8757 -174.8947 162.7273 -16.1083 72.5781 0 -1189.0116643 6.684E-9 1.419E-4 21.5604735,-7.463599,-14.0968745,-0.5142748,1.8803058,8.4787836 C01 [X(C10H12N6O1S1)] -1.6302544 -0.8565347 -0.6304533 @ -0.000104335 -0.000071739 -0.000044328 -0.000051181 0.000000775 -0.000009560 0.000151804 -0.000181763 0.000031741 0.000157431 -0.000030215 0.000120404 -0.000335560 -0.000128818 -0.000280071 -0.000288743 0.000218562 0.000198982 0.000013703 0.000086720 -0.000000470 0.000161394 0.000022715 -0.000097287 0.000448346 0.000206947 0.000160692 -0.000177947 -0.000084578 -0.000094142 -0.000001750 -0.000090375 -0.000051218 -0.000213326 -0.000003530 -0.000009601 -0.000052079 0.000089792 0.000059316 0.000172463 0.000025913 0.000023658 -0.000235856 0.000195313 -0.000057211 0.000169143 -0.000141180 -0.000041552 -0.000035392 -0.000056356 -0.000037503 0.000347350 0.000157339 0.000579497 0.000020056 0.000029385 0.000020840 0.000001143 -0.000015348 -0.000009896 -0.000082694 -0.000026632 -0.000021438 0.000001091 -0.000052024 -0.000035463 0.000021308 -0.000020757 0.000106106 0.000031643 0.000083962 -0.000062307 -0.000067515 -0.000123334 -0.000110284 0.000184390 -0.000081098 -0.000162815 0.000007356 -0.000066723 -0.000073584 0.000025430 0.000001327 -0.000039113 -0.000021703 0.000041105 0.000009808 -0.000245971 0.000014612 -0.000073199 252.21159999999986 AuxInfo=1/0/N:17,14,13,11,12,10,9,18,16,15,7,8,6,3,5,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:30SON2N2N2NNNC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s10;s12s13;s1s3s4;s4s5s6;s2;s5s7s8;s11;s13;s14;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000276780 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H12N6OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.21159999999986 0 1 AuxInfo=1/0/N:17,14,13,11,12,10,9,18,16,15,7,8,6,3,5,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:30SON2N2N2NNNC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s10;s12s13;s1s3s4;s4s5s6;s2;s5s7s8;s11;s13;s14;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10283.inp" -scrdir="/scratch/" chk=000276780-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 000276780 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 32 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000556 0.000144 0.009012 0.003246 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.278292e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.3952009081 212 492 212 69 69 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.21159999999986 AuxInfo=1/0/N:17,14,13,11,12,10,9,18,16,15,7,8,6,3,5,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:30SON2N2N2NNNC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s10;s12s13;s1s3s4;s4s5s6;s2;s5s7s8;s11;s13;s14;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382868 0.000000 2.704824 5.635476 0.000000 2.771274 7.577755 2.447042 0.000000 5.178001 9.844293 4.320153 2.417343 0.000000 4.676081 8.292876 2.689887 2.394246 2.324665 0.000000 6.695650 11.786516 6.472487 4.212806 2.314163 4.631507 0.000000 4.550786 9.851624 5.052083 2.606098 2.405237 4.215136 2.375472 0.000000 1.810574 3.741810 2.402300 3.869160 6.212847 5.023799 8.060314 6.118111 0.000000 2.669428 4.233065 1.404654 3.618736 5.690941 4.068452 7.779009 6.155916 1.431818 0.000000 2.892126 2.495349 3.720263 5.256987 7.617812 6.389638 9.423028 7.400283 1.408645 2.487485 0.000000 4.157195 1.406741 4.231012 6.198544 8.443014 6.896419 10.411095 8.531125 2.417703 2.830845 1.417196 0.000000 4.020635 3.689806 2.508718 4.917299 6.788730 4.869325 8.977491 7.499634 2.452114 1.417512 2.866336 2.454644 0.000000 4.600123 2.384288 3.763443 6.058110 8.083196 6.249716 10.212290 8.572907 2.803824 2.440400 2.471941 1.422941 1.403598 0.000000 1.875626 6.225590 1.340089 1.362844 3.662988 2.804170 5.573868 3.868367 2.550152 2.288527 3.954981 4.840359 3.642362 4.717260 0.000000 4.082026 8.493389 2.941171 1.374060 1.379291 1.368311 3.607415 2.854156 4.914168 4.317365 6.322805 7.088856 5.413107 6.703960 2.388178 0.000000 5.626404 1.462709 6.496847 8.131105 10.497439 9.186689 12.272282 10.177158 4.285965 5.145288 2.879656 2.452624 4.904688 3.725536 6.834531 9.197128 0.000000 5.337725 10.406302 5.145177 2.836557 1.349878 3.586759 1.381098 1.367353 6.679218 6.423833 8.043382 9.032887 7.653891 8.862033 4.199104 2.385686 10.896306 0.000000 3.108624 2.789684 4.582318 5.761139 8.172312 7.182934 9.802050 7.641459 2.180052 3.476226 1.092772 2.196746 3.959080 3.469505 4.561729 6.948027 2.579968 8.438758 0.000000 4.840313 4.561636 2.775780 5.207112 6.763858 4.629683 9.036130 7.811689 3.444380 2.174238 3.960408 3.451291 1.094095 2.177752 4.078699 5.428723 5.869233 7.775331 5.053133 0.000000 5.693861 2.548470 4.680605 7.049516 8.971237 7.010017 11.153091 9.598036 3.897161 3.442280 3.445514 2.165410 2.182551 1.093972 5.730722 7.595591 4.008423 9.820614 4.352883 2.533605 0.000000 6.725912 2.047576 7.498849 9.210238 11.563605 10.185363 13.363710 11.276691 5.351595 6.121944 3.953299 3.330559 5.722899 4.431498 7.901611 10.250771 1.099985 11.986435 3.673398 6.609088 4.472271 0.000000 5.376324 2.133095 6.490016 7.949620 10.331480 9.151354 12.020354 9.879136 4.216640 5.204739 2.866481 2.778122 5.142054 4.098810 6.701515 9.068138 1.108190 10.656463 2.373453 6.145262 4.510602 1.804809 0.000000 5.372279 2.132817 6.485340 7.944876 10.326406 9.145724 12.015361 9.873539 4.212728 5.200432 2.863608 2.775899 5.138273 4.096086 6.696683 9.062992 1.108151 10.651439 2.371997 6.141358 4.508561 1.804881 1.810120 0.000000 5.690141 9.171502 3.639385 3.298213 2.470077 1.017647 4.613730 4.712456 6.009325 4.980421 7.357779 7.788442 5.640843 7.040857 3.820469 2.055798 10.122017 3.819530 8.177907 5.248821 7.720398 11.100557 10.107047 10.101088 0.000000 4.267863 7.353671 1.876380 2.575863 3.261481 1.036742 5.574013 4.846843 4.277764 3.170992 5.586916 5.970939 3.856960 5.248206 2.437265 2.060771 8.316182 4.432370 6.457736 3.593642 5.982044 9.286163 8.328884 8.322985 1.817962 0.000000 7.341182 12.248227 6.765667 4.701410 2.446630 4.598971 1.016916 3.273933 8.567456 8.129078 9.958397 10.853500 9.233559 10.529062 6.028759 3.825738 12.831458 2.050781 10.422600 9.172295 11.415787 13.911641 12.616997 12.611969 4.357904 5.608615 0.000000 7.162318 12.394982 7.250416 4.890107 3.260778 5.585121 1.015593 2.630255 8.653355 8.504377 9.976968 11.043820 9.758224 10.944777 6.246726 4.477998 12.784756 2.112775 10.263191 9.886770 11.918421 13.882900 12.491555 12.486125 5.617785 6.494939 1.763066 0.000000 5.115123 10.489092 5.960240 3.535895 3.329981 5.231780 2.629174 1.017653 6.796577 6.983532 8.005462 9.212543 8.358685 9.365686 4.716861 3.871779 10.697918 2.103969 8.127931 8.733585 10.413734 11.796457 10.352645 10.346879 5.704214 5.857111 3.633840 2.476089 0.000000 3.502465 8.796121 4.129476 1.735190 2.536166 3.767488 3.277935 1.056152 5.064670 5.155997 6.344417 7.479428 6.524129 7.554860 2.881782 2.424970 9.128052 2.019503 6.601611 6.904860 8.592870 10.227140 8.843615 8.838040 4.456676 4.210536 4.066155 3.661624 1.836369 0.000000 C10H12N6OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.21159999999986 AuxInfo=1/0/N:17,14,13,11,12,10,9,18,16,15,7,8,6,3,5,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:30SON2N2N2NNNC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s2s11;s10;s12s13;s1s3s4;s4s5s6;s2;s5s7s8;s11;s13;s14;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2725575 0.1475405 0.1323262 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= 9316 NPrTT= 47384 LenC2= 7707 LenP2D= 24600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.72D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1188.67520602526 -1188.60984110721 0.065364918051 -1188.88449097668 -0.274649869473 -1188.91545282199 -0.030961845315 -1189.00717249143 -0.091719669433 -1189.01069931682 -0.003526825393 -1189.01152189544 -0.000822578618 -1189.01161341425 -0.000091518816 -1189.01163879928 -0.000025385027 -1189.01169363294 -0.000054833657 -1189.01169301458 0.000000618356 -1189.01169389854 -0.000000883953 -1189.01169392542 -0.000000026884 -1189.01169396595 -0.000000040530 -1189.01169396757 -0.000000001621 -1189.01169396775 -0.000000000182 -1189.01169396776 -0.000000000005 -1189.01169396778 -0.000000000022 -1189.01169397 18 1.184330652960e+03 -5.478910632488e+03 1.762173084652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735116. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 1.08D+03 2.73D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 2.20D+02 2.96D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 1.39D+00 1.27D-01. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 1.32D-03 3.53D-03. 77 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 2.70D-07 5.28D-05. 14 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 2.29D-11 7.71D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 2.33D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 453 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.072 7.449 181.068 0.008 0.014 72.513 666.340 28.797 414.596 0.036 0.061 108.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1563.300S 2018-03-21T07:06:23.000+01:00 -88.09805 -18.78711 -14.02867 -14.01046 -13.99992 -13.99067 -13.98463 -13.97618 -10.02500 -10.00415 -9.98130 -9.95914 -9.94707 -9.93235 -9.92989 -9.90717 -9.90169 -9.89677 -7.69945 -5.72136 -5.71757 -5.71013 -0.96219 -0.92344 -0.89338 -0.86133 -0.81227 -0.79627 -0.78452 -0.76070 -0.71534 -0.67354 -0.65722 -0.63077 -0.60567 -0.55841 -0.53866 -0.53170 -0.53004 -0.51683 -0.48495 -0.47878 -0.46596 -0.45421 -0.43717 -0.43108 -0.41414 -0.40831 -0.39274 -0.39252 -0.38961 -0.36873 -0.36841 -0.35214 -0.34397 -0.33872 -0.31204 -0.29984 -0.27581 -0.26810 -0.25525 -0.23554 -0.23402 -0.22553 -0.22125 -0.21728 -0.20374 -0.19697 -0.16422 -0.05935 -0.03001 -0.01219 -0.00886 0.01980 0.03928 0.04543 0.05862 0.07153 0.08164 0.09227 0.09667 0.10516 0.11853 0.12359 0.14441 0.14585 0.16154 0.16623 0.16777 0.17129 0.18041 0.18992 0.19868 0.20186 0.21532 0.22834 0.23514 0.24988 0.25651 0.26244 0.27900 0.28640 0.28771 0.29253 0.29777 0.30837 0.31317 0.32503 0.33490 0.33885 0.34589 0.34705 0.35573 0.36426 0.36652 0.38111 0.38660 0.38972 0.39536 0.40836 0.41891 0.42589 0.42959 0.43234 0.43699 0.44005 0.44368 0.45592 0.45890 0.46382 0.47561 0.49642 0.50136 0.51454 0.51702 0.52761 0.54361 0.54577 0.59016 0.59276 0.60578 0.62274 0.63348 0.63777 0.65609 0.65839 0.67289 0.67930 0.70362 0.71124 0.71972 0.72734 0.78611 0.78839 0.79932 0.81676 0.82057 0.84839 0.87379 0.89601 0.90782 0.91021 0.92732 0.93762 0.96176 0.97879 0.99340 1.01576 1.03000 1.04394 1.05057 1.07120 1.08127 1.08905 1.11577 1.13007 1.16237 1.18607 1.21265 1.23299 1.24483 1.29407 1.31848 1.35061 1.39124 1.42209 1.45295 1.48680 1.50139 1.80612 5.10958 5.14010 5.23489 7.52261 22.29215 22.38828 22.45459 22.48155 22.51696 22.54488 22.59198 22.65217 22.71628 22.78980 31.42406 31.47814 31.48315 31.54317 31.55523 31.57695 41.56642 191.79687 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.212851 -0.267517 -0.175231 -0.227133 -0.180508 -0.624138 -0.623018 -0.631937 -0.356146 0.415092 -0.406821 0.325832 -0.332874 -0.348057 -0.218644 0.181338 -0.538429 0.245589 0.254256 0.247492 0.250379 0.244282 0.220527 0.220569 0.319706 0.404783 0.343890 0.311566 0.296089 0.436212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N N N N C C C C C C C C C C 0.212851 -0.267517 -0.175231 -0.227133 -0.180508 0.100351 0.032438 0.100364 -0.356146 0.415092 -0.152565 0.325832 -0.085381 -0.097678 -0.218644 0.181338 0.146949 0.245589 0.00000 -1.61027349e+00 -1.09338162e+00 9.63079999e-03 3.81072425e+02 7.44873735e+00 1.81068018e+02 7.87880598e-03 1.35582275e-02 7.25130560e+01 -0.0022 0.0014 0.0016 1.9000 4.1540 6.6412 35.1050 49.6081 74.0222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1001 49.5892 74.0215 76.3185 105.9477 141.1784 167.1356 184.3338 184.4198 190.1556 235.8533 273.6516 276.3272 288.5443 323.7761 366.5485 403.2783 406.0780 424.7081 435.2240 471.3324 480.6402 503.1277 529.9231 536.0440 565.7756 588.8235 596.0419 613.7489 626.7245 673.4621 689.8871 714.6710 731.1974 771.5749 816.9189 818.8280 831.4065 835.5879 851.3812 906.2883 950.1680 958.6254 973.2032 993.4071 1024.7663 1034.9529 1096.3451 1112.2928 1118.1555 1156.3473 1175.1230 1198.5526 1200.0131 1262.9657 1289.3715 1364.7510 1407.9383 1420.1534 1436.0874 1459.7649 1466.2209 1474.6202 1475.6699 1479.3226 1503.1880 1528.4637 1566.8426 1590.9907 1608.3400 1612.1029 1646.0731 2953.2141 2967.9681 3039.0035 3122.4411 3153.0704 3168.6370 3175.0586 3246.0745 3559.0886 3606.9801 3631.2742 3714.2609 6.9158 4.2822 5.5036 4.3175 4.4558 5.1762 4.8430 4.6679 4.4327 4.2325 1.7039 1.4577 5.7356 1.7868 3.7426 5.7946 6.9460 5.6376 3.9047 3.1866 1.2057 6.3443 3.2134 4.5963 1.1548 1.7784 2.3230 6.9004 3.6863 7.2525 7.1038 8.9110 6.6054 4.1446 7.1366 1.3908 7.3040 1.3455 1.3007 6.0727 7.9082 1.3434 1.0841 3.7347 5.3161 1.6612 2.7030 1.6748 1.2609 1.2902 1.3712 5.4007 2.0548 2.6355 1.6265 4.1405 4.8834 3.1640 2.5897 1.6157 2.2464 1.0500 2.2106 1.1237 3.0747 4.7936 3.0421 5.5838 1.6678 1.9952 4.3369 1.9931 1.0333 1.0739 1.1038 1.0989 1.0879 1.0913 1.0972 1.0649 1.0452 1.0840 1.0889 1.1052 0.0050 0.0062 0.0178 0.0148 0.0295 0.0608 0.0797 0.0934 0.0888 0.0902 0.0558 0.0643 0.2580 0.0876 0.2312 0.4587 0.6656 0.5477 0.4150 0.3556 0.1578 0.8635 0.4793 0.7605 0.1955 0.3354 0.4745 1.4444 0.8181 1.6784 1.8983 2.4988 1.9877 1.3056 2.5032 0.5469 2.8853 0.5480 0.5351 2.5935 3.8270 0.7146 0.5870 2.0841 3.0910 1.0279 1.7058 1.1861 0.9191 0.9504 1.0803 4.3941 1.7391 2.2360 1.5286 4.0557 5.3589 3.6953 3.0773 1.9633 2.8203 1.3299 2.8322 1.4418 3.9644 6.3818 4.1873 8.0766 2.4874 3.0409 6.6408 3.1819 5.3095 5.5738 6.0061 6.3123 6.3725 6.4555 6.5168 6.6112 7.8003 8.3091 8.4599 8.9836 3.9919 0.0186 1.0182 0.1782 2.4889 16.8500 10.3826 2.4531 1.4696 2.6478 0.5086 11.1150 6.4829 25.6867 29.7633 1.4799 0.0004 0.3579 5.4050 4.7441 395.4107 4.2507 0.6852 2.0461 8.2201 127.3649 31.1971 23.4100 57.8889 63.1190 0.7982 0.2688 4.4938 0.0716 15.9385 2.7285 43.7283 1.1580 175.4662 21.6023 21.2199 0.1071 138.4019 18.0970 81.9378 6.5162 18.9124 14.6257 0.1906 12.5124 3.6998 115.4027 1.3836 295.4813 64.2169 32.0138 8.5376 171.7479 20.1808 123.1488 557.0431 13.0639 327.6292 5.4794 49.9544 1510.6738 111.4216 92.8892 216.3682 258.9714 411.1307 1058.9838 81.9299 634.9729 51.8893 30.6735 5.0390 7.5434 9.9331 209.8036 125.6259 43.9302 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