Gaussian 09 GINC-KIMIK2027 CBGUSER 000242652 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10779999999994 0 1 AuxInfo=1/0/N:7,11,13,10,9,12,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ONN2N2N2NCC3C3C3CC3C3HHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s2s3;s1s7;s5s6s9;s4s5;s7;s7;s10;s11;s11;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16276.inp" -scrdir="/scratch/" chk=000242652.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 10 11 11 13 11 22 7 8 10 9 10 8 13 12 13 12 20 21 11 14 15 9 12 16 17 18 19 1.4312 0.9789 1.4706 1.3955 1.4337 1.4047 1.3377 1.3761 1.3578 1.3799 1.3731 1.3698 1.0073 1.0083 1.5369 1.1159 1.1202 1.4402 1.4286 1.0869 1.1047 1.11 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 9 8 12 12 12 20 2 2 2 11 11 14 2 2 4 3 3 8 2 2 3 1 1 1 7 7 17 5 5 6 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 22 8 10 10 10 13 13 20 21 21 11 14 15 14 15 15 4 9 9 8 12 12 3 16 16 7 17 18 17 18 18 6 9 9 5 19 19 110.915 126.3622 127.0517 106.5861 105.8309 113.3335 118.7181 120.806 120.242 118.9456 111.3171 109.0746 108.8204 110.5123 110.484 106.4941 129.9736 105.4332 124.5929 110.2201 133.0251 116.7546 111.928 120.8016 127.2619 110.9183 109.9242 102.759 111.1097 112.393 109.4275 118.6077 118.9822 122.41 127.6186 116.9051 115.4763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 8 8 8 10 10 10 7 7 10 10 7 7 8 8 10 10 9 9 13 13 8 8 13 13 12 12 20 20 21 21 2 2 2 14 14 14 15 15 15 2 2 4 4 3 3 8 8 1 1 1 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 10 10 8 8 13 13 12 12 13 13 12 12 12 12 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 7 17 18 11 14 15 11 14 15 4 9 4 9 3 16 3 16 8 12 2 16 2 9 5 19 6 9 4 19 5 9 5 9 1 17 18 1 17 18 1 17 18 3 12 3 12 5 6 5 6 69.5676 -53.7077 -170.1199 134.5831 -103.2132 12.5869 -45.3445 76.8591 -167.3408 -0.1444 179.6623 179.7953 -0.3979 -179.697 1.2908 0.3638 -178.6485 -0.1049 -179.9778 -0.1568 178.7772 179.7895 0.0159 -0.0459 179.9645 -179.8528 0.0469 0.0151 -179.9951 -0.4392 179.6648 -179.5057 0.5983 72.0685 -165.3411 -42.3378 -49.3001 73.2903 -163.7064 -166.9042 -44.3138 78.6894 0.3238 -179.7802 -179.8561 0.0399 179.7958 -0.3085 -0.0707 179.825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4333 LenP2D= 15204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.95D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00532 0.01158 0.01218 0.01672 0.01677 0.01722 0.01862 0.01945 0.01989 0.02091 0.02091 0.02139 0.03027 0.04424 0.05146 0.05205 0.05696 0.05741 0.09772 0.11654 0.13382 0.13688 0.14352 0.15949 0.15999 0.16105 0.16973 0.21176 0.21968 0.23279 0.24028 0.24795 0.24991 0.25008 0.25502 0.26490 0.29068 0.31959 0.32192 0.32718 0.33153 0.33382 0.34782 0.35132 0.35255 0.36756 0.40180 0.42003 0.43553 0.46041 0.46366 0.46527 0.46980 0.49433 0.50634 0.51104 0.52152 0.52613 0.54855 RFO step: Lambda=-6.97924099D-07. 1 2 3 0.00193326 0.00000237 0.00000000 0.00000158 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.78463 1.87185 2.78028 2.64730 2.65911 2.66070 2.54733 2.57806 2.58429 2.60047 2.58731 2.58761 1.92307 1.92315 2.90615 2.09457 2.09013 2.68484 2.69487 2.05370 2.09668 2.08136 2.06751 1.90610 2.16957 2.25741 1.85618 1.81644 1.94698 2.06748 2.07818 2.09110 2.11389 1.97369 1.91731 1.84807 1.91829 1.92423 1.87893 2.23362 1.83865 2.21091 1.93939 2.31468 2.02911 1.97412 2.11726 2.19121 1.96226 1.93726 1.83137 1.90499 1.92667 1.89961 2.07527 2.07552 2.13240 2.23637 2.02842 2.01839 1.26575 -0.87372 -2.92286 2.22269 -1.91037 0.11382 -0.92801 1.22212 -3.03688 -0.01266 3.13247 3.13627 -0.00178 -3.13262 0.04420 0.00114 -3.10522 -0.00123 -3.13735 0.00005 3.10465 -3.13766 -0.00032 -0.00074 3.13948 3.14038 -0.00039 0.00112 -3.13911 -0.00227 3.13846 -3.13778 0.00296 1.19533 -2.93030 -0.84311 -0.95427 1.20329 -2.99270 -3.02278 -0.86523 1.22197 0.00192 3.13903 -3.13619 0.00091 3.13540 -0.00534 -0.00050 -3.14124 -0.00018 0.00011 -0.00011 -0.00012 0.00010 0.00009 -0.00005 0.00013 0.00002 0.00002 0.00014 0.00003 0.00003 0.00001 0.00007 -0.00003 -0.00001 -0.00011 0.00002 0.00003 0.00007 -0.00002 -0.00001 -0.00010 0.00015 -0.00019 0.00003 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 0.00008 0.00004 -0.00005 0.00005 0.00001 -0.00010 0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00005 -0.00006 -0.00005 0.00011 0.00006 0.00003 -0.00005 -0.00008 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00003 0.00001 0.00004 0.00002 0.00005 -0.00005 0.00000 -0.00006 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00021 0.00029 0.00007 -0.00037 0.00022 -0.00001 -0.00004 0.00008 0.00009 0.00010 0.00022 0.00001 0.00022 0.00014 0.00013 -0.00003 -0.00016 -0.00025 -0.00001 0.00006 0.00013 0.00000 -0.00009 -0.00052 0.00033 -0.00025 -0.00009 -0.00007 0.00002 -0.00010 -0.00027 -0.00007 0.00034 0.00047 -0.00002 0.00026 0.00006 -0.00072 -0.00007 -0.00019 0.00018 0.00000 0.00000 -0.00010 0.00010 -0.00003 -0.00056 0.00056 0.00046 -0.00019 0.00050 -0.00080 0.00012 -0.00005 0.00013 0.00003 -0.00016 -0.00004 0.00012 -0.00008 -0.00295 -0.00211 -0.00223 0.00452 0.00491 0.00496 0.00379 0.00418 0.00423 -0.00022 0.00063 0.00037 0.00122 -0.00078 0.00008 -0.00140 -0.00055 -0.00010 -0.00030 0.00092 0.00000 0.00102 0.00000 -0.00040 0.00036 -0.00011 -0.00013 0.00048 -0.00028 0.00001 0.00003 0.00002 0.00004 -0.00035 -0.00086 -0.00134 -0.00070 -0.00120 -0.00169 -0.00021 -0.00071 -0.00120 -0.00072 -0.00056 0.00011 0.00027 0.00001 -0.00001 -0.00020 -0.00022 -0.00038 -0.00004 -0.00035 -0.00011 0.00036 0.00017 -0.00014 0.00021 -0.00013 -0.00007 0.00016 0.00004 -0.00013 -0.00011 0.00023 -0.00003 0.00009 -0.00002 0.00001 0.00003 0.00012 -0.00007 0.00005 0.00005 0.00046 -0.00064 0.00018 0.00020 -0.00003 -0.00015 -0.00003 -0.00013 0.00017 -0.00008 -0.00008 0.00005 0.00004 -0.00026 0.00036 0.00020 -0.00004 -0.00015 -0.00005 -0.00007 0.00013 -0.00029 -0.00008 0.00036 0.00024 0.00053 -0.00058 -0.00005 -0.00015 -0.00001 -0.00004 0.00003 0.00001 0.00017 0.00002 -0.00019 0.00105 0.00055 0.00063 -0.00179 -0.00186 -0.00146 -0.00106 -0.00113 -0.00072 0.00071 0.00068 0.00012 0.00010 -0.00047 -0.00041 0.00016 0.00023 0.00040 0.00001 -0.00034 -0.00042 0.00007 0.00009 -0.00024 0.00053 0.00004 -0.00017 0.00029 -0.00047 -0.00007 0.00015 -0.00008 0.00014 -0.00075 0.00006 -0.00007 -0.00061 0.00019 0.00006 -0.00092 -0.00011 -0.00024 -0.00031 0.00001 -0.00033 -0.00001 0.00046 0.00024 0.00005 -0.00017 -0.00059 0.00025 -0.00028 -0.00048 0.00057 0.00017 -0.00018 0.00029 -0.00005 0.00003 0.00038 0.00005 0.00009 0.00003 0.00036 -0.00006 -0.00007 -0.00027 0.00000 0.00009 0.00025 -0.00007 -0.00004 -0.00047 0.00079 -0.00088 0.00009 0.00014 -0.00001 -0.00025 -0.00031 -0.00020 0.00051 0.00039 -0.00011 0.00031 0.00010 -0.00099 0.00029 0.00001 0.00014 -0.00015 -0.00005 -0.00017 0.00022 -0.00032 -0.00064 0.00092 0.00070 0.00034 -0.00009 -0.00084 -0.00002 -0.00006 0.00009 0.00006 -0.00015 0.00013 0.00014 -0.00027 -0.00190 -0.00156 -0.00160 0.00273 0.00305 0.00351 0.00273 0.00305 0.00351 0.00048 0.00131 0.00049 0.00131 -0.00125 -0.00033 -0.00124 -0.00032 0.00030 -0.00029 0.00058 -0.00042 0.00109 0.00009 -0.00064 0.00089 -0.00007 -0.00031 0.00077 -0.00075 -0.00006 0.00018 -0.00006 0.00018 -0.00110 -0.00080 -0.00141 -0.00131 -0.00101 -0.00163 -0.00113 -0.00083 -0.00144 -0.00104 -0.00055 -0.00022 0.00026 0.00047 0.00023 -0.00014 -0.00039 2.78404 1.87210 2.77999 2.64683 2.65968 2.66086 2.54715 2.57835 2.58425 2.60051 2.58769 2.58766 1.92316 1.92317 2.90651 2.09451 2.09006 2.68457 2.69487 2.05379 2.09693 2.08129 2.06748 1.90563 2.17036 2.25653 1.85627 1.81658 1.94698 2.06722 2.07787 2.09090 2.11440 1.97408 1.91721 1.84838 1.91838 1.92324 1.87922 2.23363 1.83879 2.21075 1.93934 2.31450 2.02933 1.97380 2.11663 2.19213 1.96296 1.93760 1.83128 1.90415 1.92665 1.89955 2.07536 2.07558 2.13225 2.23650 2.02856 2.01812 1.26385 -0.87528 -2.92446 2.22541 -1.90732 0.11732 -0.92528 1.22518 -3.03337 -0.01218 3.13378 3.13675 -0.00047 -3.13387 0.04387 -0.00011 -3.10555 -0.00094 -3.13764 0.00063 3.10422 -3.13657 -0.00023 -0.00138 3.14037 3.14030 -0.00069 0.00188 -3.13986 -0.00234 3.13864 -3.13784 0.00314 1.19423 -2.93110 -0.84452 -0.95558 1.20228 -2.99433 -3.02391 -0.86605 1.22053 0.00089 3.13847 -3.13641 0.00117 3.13587 -0.00511 -0.00064 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000054 0.008436 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.629776e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 10 11 11 13 11 22 7 8 10 9 10 8 13 12 13 12 20 21 11 14 15 9 12 16 17 18 19 1.4736 0.9905 1.4713 1.4009 1.4071 1.408 1.348 1.3642 1.3675 1.3761 1.3691 1.3693 1.0176 1.0177 1.5379 1.1084 1.106 1.4208 1.4261 1.0868 1.1095 1.1014 1.0941 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 11 7 7 8 9 8 12 12 12 20 2 2 2 11 11 14 2 2 4 3 3 8 2 2 3 1 1 1 7 7 17 5 5 6 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 22 8 10 10 10 13 13 20 21 21 11 14 15 14 15 15 4 9 9 8 12 12 3 16 16 7 17 18 17 18 18 6 9 9 5 19 19 109.2115 124.3073 129.3401 106.351 104.0745 111.5539 118.4576 119.071 119.811 121.117 113.0841 109.854 105.8864 109.9096 110.2501 107.6545 127.9768 105.3471 126.6757 111.1188 132.6211 116.2595 113.1085 121.3102 125.547 112.4294 110.9969 104.9297 109.1481 110.3901 108.8399 118.9041 118.9184 122.1774 128.1348 116.2198 115.6453 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 22 22 22 8 8 8 10 10 10 7 7 10 10 7 7 8 8 10 10 9 9 13 13 8 8 13 13 12 12 20 20 21 21 2 2 2 14 14 14 15 15 15 2 2 4 4 3 3 8 1 1 1 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 8 8 8 8 9 9 9 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 10 10 8 8 13 13 12 12 13 13 12 12 12 12 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 7 17 18 11 14 15 11 14 15 4 9 4 9 3 16 3 16 8 12 2 16 2 9 5 19 6 9 4 19 5 9 5 9 1 17 18 1 17 18 1 17 18 3 12 3 12 5 6 5 72.5223 -50.0604 -167.4676 127.3505 -109.4559 6.5212 -53.1711 70.0225 -174.0004 -0.7255 179.4774 179.6949 -0.1022 -179.4859 2.5328 0.0651 -177.9163 -0.0707 -179.7571 0.0029 177.8831 -179.7746 -0.0185 -0.0425 179.8789 179.9303 -0.0221 0.0639 -179.8579 -0.1301 179.8207 -179.7814 0.1695 68.4872 -167.8937 -48.3064 -54.6756 68.9435 -171.4692 -173.1928 -49.5737 70.0136 0.1103 179.8529 -179.6904 0.0523 179.645 -0.3058 -0.0287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10779999999994 AuxInfo=1/0/N:7,11,13,10,9,12,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ONN2N2N2NCC3C3C3CC3C3HHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s2s3;s1s7;s5s6s9;s4s5;s7;s7;s10;s11;s11;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.034066 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13229 0.85957 0.94296 0.89363 1.24217 1.08003 1.14213 0.43852 0.34467 0.35617 1.15923 0.83100 0.83075 0.70382 0.97261 0.98337 1.11939 0.08049 0.08866 0.40585 1.15979 0.83030 0.88552 0.76630 0.93189 1.09310 0.88767 -0.03663 0.26356 0.29613 1.15972 0.83039 0.88350 0.72609 1.00241 1.03022 0.90375 0.03748 0.16238 0.30813 1.15972 0.83041 0.88316 0.73061 1.13232 0.90750 0.89601 0.28745 -0.06052 0.30227 1.15904 0.83136 0.82148 0.72985 0.98609 0.99450 1.18452 0.19314 0.19463 0.51288 1.17430 0.81427 0.73441 0.63474 0.80266 0.92063 0.91934 0.05694 0.19861 0.13111 1.17430 0.81412 0.76598 0.27335 0.84126 0.90795 0.83310 -0.01752 0.06870 0.20831 1.17422 0.81406 0.75247 0.38054 0.91218 0.85015 0.87343 -0.04053 0.12255 0.25059 1.17446 0.81415 0.78199 0.45761 0.93793 0.80623 0.80764 0.09859 0.11801 0.21067 1.17439 0.81427 0.74705 0.60202 0.90467 0.75804 0.93391 0.17068 0.06197 0.16755 1.17442 0.81410 0.77757 0.25376 0.90315 0.86513 0.77565 0.14630 -0.03852 0.16909 1.17447 0.81426 0.78103 0.47399 0.85318 0.93615 0.76186 0.19678 0.15523 0.21340 0.50812 0.26332 0.49950 0.24774 0.50508 0.18865 0.51645 0.26914 0.50979 0.24987 0.51159 0.25115 0.49223 0.17781 0.49242 0.16755 0.49294 0.16221 -2.9711 0.4135 -0.8897 3.1289 -56.9823 -79.4419 -76.4425 11.3399 8.7682 -1.9580 13.9732 -8.4863 -5.4869 11.3399 8.7682 -1.9580 -17.7729 -0.6498 6.4412 15.9617 20.3704 -19.3590 -6.0656 0.0167 2.0899 14.8253 -2159.0782 -722.1483 -140.4427 254.7159 202.3539 50.3861 -57.6571 15.2639 -64.8833 -481.8754 -444.8227 -153.3466 -36.9809 19.6431 17.5731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10779999999994 AuxInfo=1/0/N:7,11,13,10,9,12,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ONN2N2N2NCC3C3C3CC3C3HHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s2s3;s1s7;s5s6s9;s4s5;s7;s7;s10;s11;s11;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082389 0.000000 4.424248 2.299133 0.000000 5.321509 2.485098 3.649645 0.000000 7.097490 4.100322 3.780428 2.461136 0.000000 7.374183 4.690495 3.111120 4.241095 2.364367 0.000000 2.503138 1.471258 3.726077 3.072841 5.208288 6.111144 0.000000 4.436285 1.400892 2.332908 1.364248 2.720987 3.697298 2.539778 0.000000 5.058228 2.243791 1.407980 2.489001 2.413555 2.447133 3.670997 1.420759 0.000000 3.125922 1.407139 1.347991 3.582559 4.520294 4.360801 2.601810 2.247762 2.173150 0.000000 1.473563 2.510754 4.413369 4.268467 6.308135 7.023241 1.537868 3.678092 4.627114 3.184122 0.000000 6.454948 3.575520 2.595246 2.872492 1.376112 1.369305 4.919810 2.417652 1.426062 3.585065 5.922979 0.000000 6.564996 3.618280 4.103461 1.367550 1.369146 3.606912 4.412930 2.258800 2.718479 4.443657 5.569007 2.358776 0.000000 2.727286 2.121516 4.163797 3.713953 5.800893 6.631481 1.108399 3.191364 4.228121 3.000331 2.180488 5.483305 5.022301 0.000000 3.450201 2.068531 4.339319 2.566520 4.952306 6.263990 1.106050 2.568407 3.926168 3.424400 2.183082 4.963115 3.928096 1.787595 0.000000 2.540128 2.179568 2.168299 4.572791 5.602991 5.278282 2.912456 3.280697 3.233153 1.086772 3.096315 4.622812 5.509762 3.129660 3.921889 0.000000 2.138706 3.442125 5.484302 4.849399 7.074330 7.999934 2.171500 4.504254 5.593556 4.253218 1.109513 6.835495 6.183542 2.568021 2.446279 4.146657 0.000000 2.054451 2.698366 4.326606 4.201700 6.056274 6.736503 2.181383 3.633332 4.475595 3.284594 1.101410 5.679247 5.387179 3.092836 2.592434 3.317292 1.798157 0.000000 7.391831 4.545646 5.196730 2.095067 2.090024 4.452949 5.130125 3.255240 3.812141 5.484296 6.273863 3.326407 1.094081 5.713734 4.457433 6.534194 6.751770 6.089425 0.000000 8.342401 5.590205 4.125387 4.797528 2.548484 1.017643 6.971648 4.482733 3.358032 5.356465 7.917938 2.065126 3.909894 7.502004 7.022248 6.290737 8.861292 7.597938 4.564448 0.000000 7.207248 4.791242 2.822062 4.848705 3.288160 1.017685 6.258213 4.051756 2.654527 4.162595 7.059807 2.072736 4.426971 6.732564 6.579951 4.938068 8.097658 6.788501 5.351556 1.772482 0.000000 0.990538 3.565384 4.980042 5.794352 7.663165 7.974384 2.791285 4.954564 5.627915 3.644493 2.028089 7.040413 7.080288 2.617636 3.734722 2.988717 2.351798 2.879406 7.880271 8.949067 7.800667 0.000000 1.8389093 0.5001034 0.4040456 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4335 LenP2D= 15214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.91D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -620.174996535424 -620.170045979164 0.004950556260 -620.311657180978 -0.141611201814 -620.315241018781 -0.003583837803 -620.338698513077 -0.023457494297 -620.340583693336 -0.001885180258 -620.340797191959 -0.000213498623 -620.340809841681 -0.000012649723 -620.340811849439 -0.000002007757 -620.340834212306 -0.000022362868 -620.340834202194 0.000000010112 -620.340834369803 -0.000000167609 -620.340834418590 -0.000000048787 -620.340834422709 -0.000000004119 -620.340834423012 -0.000000000304 -620.340834423044 -0.000000000032 -620.340834423048 -0.000000000004 -620.340834423 17 6.176075774149e+02 -2.990860473447e+03 9.813601185503e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16892457e+00 1.62684758e-01 -3.50028125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007430300 0.026598373 0.003098793 0.000063556 0.006757754 0.002113606 0.006962644 0.007918185 0.002469918 -0.015804698 0.003315764 -0.000737663 -0.000030527 0.001143174 0.000065613 -0.005465796 -0.000898088 -0.000440985 0.002137180 -0.012122193 -0.001087149 0.018598031 0.001078972 0.000756402 -0.010807885 -0.008480734 -0.002262228 0.001436044 -0.017361022 -0.004854812 0.003924380 -0.009066625 0.006784241 0.000075564 -0.004767243 -0.000930674 0.006512816 0.002998336 0.001343776 -0.001053796 -0.000927766 0.004440008 0.002738674 0.009764422 0.001052919 0.000446125 0.000208768 0.000265803 0.000921843 -0.006131399 -0.000021006 0.001791552 -0.007652532 -0.005577472 -0.002973553 0.005547833 0.000905402 0.008137513 -0.006173483 -0.000590367 -0.005106317 0.007726372 0.001062302 -0.005073050 0.000523132 -0.007856426 0.026598373 0.006800057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -620.345226287700 -620.345469995893 -0.000243708193 -620.345450668535 0.000019327358 -620.345480090228 -0.000029421693 -620.345506650100 -0.000026559872 -620.345504766710 0.000001883390 -620.345507054824 -0.000002288115 -620.345507058538 -0.000000003713 -620.345507070851 -0.000000012313 -620.345507071160 -0.000000000310 -620.345507071236 -0.000000000075 -620.345507071235 0.000000000001 -620.345507071 12 6.176166212780e+02 -2.991413565881e+03 9.816217357247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -18.781728 -14.066672 -14.021771 -14.001610 -14.000043 -13.992889 -9.991923 -9.971754 -9.969011 -9.964586 -9.959473 -9.958014 -9.933411 -0.956107 -0.945869 -0.899479 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13237 0.85950 0.94750 0.91020 1.21527 1.06068 1.15614 0.42428 0.34934 0.38395 1.15922 0.83100 0.83159 0.69764 0.97677 0.98597 1.12094 0.08792 0.07209 0.40597 1.15984 0.83026 0.88826 0.77857 0.92730 1.08296 0.88895 -0.02374 0.25880 0.29929 1.15975 0.83035 0.88564 0.73333 1.00554 1.02356 0.90307 0.06085 0.14205 0.30856 1.15972 0.83041 0.88340 0.72777 1.12853 0.91330 0.89767 0.28043 -0.06225 0.30608 1.15905 0.83135 0.82069 0.73864 0.98224 0.98932 1.18443 0.19844 0.19262 0.51453 1.17429 0.81425 0.73503 0.62732 0.81121 0.91878 0.92153 0.05988 0.19468 0.13205 1.17428 0.81407 0.76795 0.25882 0.84264 0.91430 0.83781 -0.01321 0.05267 0.21157 1.17420 0.81404 0.75283 0.37060 0.91579 0.85525 0.87416 -0.03546 0.11667 0.24645 1.17443 0.81417 0.78142 0.44470 0.93296 0.82120 0.80686 0.09956 0.11938 0.20824 1.17442 0.81428 0.74515 0.60916 0.89472 0.74403 0.94280 0.16146 0.06113 0.17719 1.17442 0.81409 0.77820 0.24879 0.90411 0.86894 0.77458 0.14237 -0.03999 0.17223 1.17447 0.81425 0.78150 0.47113 0.84945 0.94488 0.75941 0.19730 0.15755 0.21503 0.51132 0.25755 0.50404 0.23552 0.50792 0.20051 0.51333 0.27749 0.51287 0.24511 0.51592 0.24270 0.48715 0.18178 0.48695 0.16981 0.48929 0.16842 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N N N C C C C C C C H H H H H H H H H -0.439235 -0.169115 -0.090482 -0.052699 -0.065036 -0.611306 -0.389025 0.139100 -0.084539 -0.202932 -0.324343 0.162259 -0.364974 0.231124 0.260440 0.291570 0.209185 0.242022 0.241377 0.331072 0.343246 0.342289 0.00000 -1.06274954e+00 1.19149903e-01 -4.57514877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7012 0.3028 -1.1629 2.9565 -57.0126 -79.0241 -77.2311 10.5608 9.4164 -2.1853 14.0767 -7.9348 -6.1419 10.5608 9.4164 -2.1853 -14.2766 -4.6246 4.9535 12.7588 21.7798 -23.4108 -1.8396 -2.3207 1.6869 15.3988 -2109.7480 -727.3545 -141.0404 225.1508 209.2150 35.0399 -46.0123 15.3299 -53.1049 -475.0807 -458.8880 -155.7525 -37.1244 19.8131 18.9166 0 -620.3455071 5.494E-9 1.029E-4 10.4656573,-5.8993371,-4.5663202,7.8517267,7.0008381,-1.6247354 C01 [X(C7H9N5O1)] -1.0627495 0.1191499 -0.4575149 @ 0.000151167 -0.000105593 0.000199217 0.000108527 -0.000345385 0.000017687 -0.000060572 0.000000833 0.000039534 0.000011439 -0.000108029 -0.000067776 0.000141393 0.000061934 -0.000015007 0.000045944 0.000116606 0.000018764 0.000106022 0.000090488 -0.000090623 -0.000055730 0.000345182 -0.000071943 -0.000027283 -0.000213730 0.000025827 0.000036653 0.000242060 -0.000079773 -0.000107283 0.000226358 0.000045299 -0.000004079 -0.000014297 0.000006360 -0.000134453 -0.000126162 0.000089740 0.000022103 0.000025993 0.000035091 -0.000058255 -0.000000199 0.000093183 -0.000070513 -0.000037428 -0.000017954 -0.000021291 -0.000064122 -0.000046877 -0.000017338 0.000021015 -0.000015011 0.000016006 0.000015442 -0.000027299 0.000016960 -0.000083659 -0.000016662 -0.000054927 -0.000016058 -0.000009523 -0.000044488 -0.000031250 -0.000112254 170.10779999999994 AuxInfo=1/0/N:7,11,13,10,9,12,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ONN2N2N2NCC3C3C3CC3C3HHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s2s3;s1s7;s5s6s9;s4s5;s7;s7;s10;s11;s11;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000242652 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H9N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10779999999994 0 1 AuxInfo=1/0/N:7,11,13,10,9,12,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ONN2N2N2NCC3C3C3CC3C3HHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s2s3;s1s7;s5s6s9;s4s5;s7;s7;s10;s11;s11;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27110.inp" -scrdir="/scratch/" chk=000242652-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 000242652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000389 0.000112 0.072336 0.022462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.003110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.8297430985 148 348 148 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10779999999994 AuxInfo=1/0/N:7,11,13,10,9,12,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ONN2N2N2NCC3C3C3CC3C3HHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s2s3;s1s7;s5s6s9;s4s5;s7;s7;s10;s11;s11;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082388 0.000000 4.424248 2.299133 0.000000 5.321509 2.485099 3.649645 0.000000 7.097490 4.100321 3.780427 2.461135 0.000000 7.374183 4.690495 3.111120 4.241094 2.364367 0.000000 2.503137 1.471258 3.726077 3.072841 5.208287 6.111143 0.000000 4.436285 1.400892 2.332907 1.364249 2.720986 3.697297 2.539778 0.000000 5.058227 2.243791 1.407979 2.489000 2.413555 2.447133 3.670996 1.420758 0.000000 3.125922 1.407139 1.347991 3.582559 4.520293 4.360800 2.601809 2.247762 2.173150 0.000000 1.473563 2.510754 4.413370 4.268468 6.308135 7.023241 1.537868 3.678093 4.627114 3.184123 0.000000 6.454948 3.575521 2.595246 2.872492 1.376112 1.369305 4.919810 2.417652 1.426062 3.585065 5.922979 0.000000 6.564996 3.618281 4.103461 1.367550 1.369145 3.606911 4.412930 2.258800 2.718479 4.443657 5.569007 2.358775 0.000000 2.727287 2.121516 4.163797 3.713953 5.800892 6.631481 1.108400 3.191364 4.228121 3.000331 2.180489 5.483305 5.022301 0.000000 3.450201 2.068531 4.339320 2.566521 4.952306 6.263989 1.106050 2.568407 3.926168 3.424400 2.183082 4.963115 3.928096 1.787595 0.000000 2.540128 2.179568 2.168299 4.572791 5.602991 5.278281 2.912456 3.280697 3.233153 1.086773 3.096316 4.622812 5.509762 3.129661 3.921890 0.000000 2.138705 3.442125 5.484302 4.849399 7.074330 7.999934 2.171501 4.504254 5.593555 4.253218 1.109512 6.835495 6.183543 2.568021 2.446279 4.146657 0.000000 2.054451 2.698367 4.326606 4.201701 6.056274 6.736502 2.181383 3.633332 4.475594 3.284594 1.101410 5.679247 5.387180 3.092836 2.592434 3.317292 1.798157 0.000000 7.391831 4.545646 5.196730 2.095066 2.090024 4.452948 5.130124 3.255240 3.812141 5.484295 6.273864 3.326407 1.094080 5.713734 4.457433 6.534194 6.751771 6.089425 0.000000 8.342401 5.590205 4.125387 4.797528 2.548485 1.017644 6.971648 4.482733 3.358032 5.356465 7.917939 2.065127 3.909895 7.502005 7.022249 6.290737 8.861293 7.597938 4.564448 0.000000 7.207248 4.791242 2.822062 4.848706 3.288160 1.017685 6.258213 4.051755 2.654528 4.162595 7.059808 2.072736 4.426971 6.732565 6.579951 4.938068 8.097658 6.788501 5.351556 1.772481 0.000000 0.990537 3.565383 4.980042 5.794352 7.663164 7.974383 2.791286 4.954564 5.627915 3.644493 2.028089 7.040413 7.080289 2.617637 3.734722 2.988717 2.351798 2.879406 7.880271 8.949067 7.800667 0.000000 C7H9N5O 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 0 170.10779999999994 AuxInfo=1/0/N:7,11,13,10,9,12,8,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ONN2N2N2NCC3C3C3CC3C3HHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s2s3;s1s7;s5s6s9;s4s5;s7;s7;s10;s11;s11;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8389096 0.5001034 0.4040456 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= 4656 NPrTT= 24171 LenC2= 4335 LenP2D= 15214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.91D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -620.184631156796 -620.181986998927 0.002644157869 -620.316679736976 -0.134692738050 -620.319198174363 -0.002518437386 -620.343134442805 -0.023936268442 -620.345225693085 -0.002091250280 -620.345433616119 -0.000207923034 -620.345448789873 -0.000015173754 -620.345450969422 -0.000002179549 -620.345482941023 -0.000031971601 -620.345483073172 -0.000000132148 -620.345483148145 -0.000000074973 -620.345483259206 -0.000000111061 -620.345483263625 -0.000000004420 -620.345483263882 -0.000000000256 -620.345483263938 -0.000000000056 -620.345483263940 -0.000000000002 -620.345483264 17 6.176167377574e+02 -2.991413900268e+03 9.816219361484e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 3.44D+02 1.41D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 1.38D+02 1.90D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 6.92D-01 9.66D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 4.74D-04 2.84D-03. 50 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 9.12D-08 2.47D-05. 9 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 9.53D-12 3.10D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.41D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.099 0.987 119.868 -9.745 0.589 58.706 299.724 10.685 259.699 -26.648 -0.861 92.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT812.800S 2018-01-16T22:41:43.000+01:00 -18.78173 -14.06666 -14.02177 -14.00161 -14.00004 -13.99289 -9.99192 -9.97175 -9.96901 -9.96458 -9.95947 -9.95801 -9.93341 -0.95610 -0.94587 -0.89947 -0.85880 -0.82605 -0.78933 -0.70898 -0.69440 -0.61065 -0.60461 -0.58979 -0.53980 -0.51486 -0.49949 -0.46900 -0.45961 -0.45367 -0.43513 -0.40895 -0.40639 -0.39796 -0.39038 -0.37639 -0.36199 -0.34232 -0.31649 -0.29922 -0.25759 -0.25479 -0.24321 -0.23374 -0.22769 -0.20031 -0.19483 -0.05819 -0.03416 -0.00750 0.02025 0.06256 0.07248 0.09497 0.09748 0.10387 0.10591 0.11198 0.12481 0.13907 0.15131 0.15668 0.16492 0.18258 0.18956 0.19511 0.22189 0.23510 0.23684 0.24189 0.26111 0.26241 0.27207 0.27878 0.28247 0.29340 0.29912 0.31886 0.32518 0.32974 0.33707 0.35333 0.36534 0.38731 0.39286 0.39978 0.40293 0.41929 0.42608 0.45775 0.47571 0.49173 0.51082 0.51592 0.52505 0.57700 0.57891 0.58363 0.60399 0.62129 0.63545 0.65917 0.66523 0.67641 0.68283 0.71494 0.73521 0.74568 0.78774 0.82211 0.82920 0.83346 0.85124 0.87027 0.91887 0.93804 0.95030 0.95926 0.98007 0.99920 1.02438 1.06337 1.08406 1.09985 1.14372 1.18332 1.19011 1.24440 1.25160 1.31843 1.37385 1.44831 1.47436 1.51834 1.61792 22.34342 22.45253 22.47298 22.50087 22.56716 22.59193 22.70713 31.45175 31.46687 31.52279 31.54801 31.56257 41.44862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N N N C C C C C C C H H H H H H H H H -0.439217 -0.169156 -0.090501 -0.052652 -0.065030 -0.611313 -0.388912 0.139003 -0.084449 -0.202921 -0.324416 0.162238 -0.364944 0.231107 0.260387 0.291576 0.209193 0.242039 0.241369 0.331063 0.343249 0.342288 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N N C C C C C C C -0.096929 -0.169156 -0.090501 -0.052652 -0.065030 0.062999 0.102582 0.139003 -0.084449 0.088655 0.126816 0.162238 -0.123575 0.00000 1.06042563e+00 4.87939574e-04 -4.77880781e-01 1.58098559e+02 9.87308341e-01 1.19868063e+02 -9.74543393e+00 5.89018820e-01 5.87064449e+01 -10.7799 -0.0011 -0.0010 -0.0003 0.9713 10.3750 27.9558 87.1617 116.3672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8891 87.1340 116.3561 171.3087 187.8133 210.4279 270.9769 282.2887 308.9598 349.2664 446.7548 507.8521 509.8273 544.3026 546.5743 558.3899 579.5042 646.5884 667.6615 688.5962 705.9645 797.3502 839.0952 845.4489 857.9656 927.3349 937.5606 963.9053 995.1565 1027.2735 1057.7804 1119.7676 1176.8959 1185.9154 1222.4262 1250.7634 1295.3538 1313.4245 1317.4019 1329.0926 1367.0853 1373.6075 1378.4920 1383.1816 1434.2108 1455.7572 1458.5093 1477.0407 1544.6801 1578.2208 1631.6532 2978.3190 2986.4399 3052.9604 3101.2201 3164.5558 3249.7950 3541.3531 3564.7718 3696.6730 5.0424 4.0236 4.1311 4.6211 4.9629 4.2003 3.8430 2.7909 1.5270 2.0520 3.8376 1.2496 7.9317 1.1977 2.4040 4.1047 3.4668 4.8134 9.1085 5.8168 5.8571 7.3597 1.8468 2.7919 4.7880 1.4268 2.3289 2.1147 2.2824 2.3736 3.0396 2.6685 1.6616 1.6219 2.2577 1.9599 5.2942 3.2235 3.0523 1.2976 2.0243 1.3298 3.1604 1.4384 3.0550 1.1290 1.7021 1.6855 7.4587 1.9038 2.7288 1.0652 1.0659 1.0992 1.0978 1.0920 1.0990 1.0442 1.0664 1.1056 0.0023 0.0180 0.0330 0.0799 0.1031 0.1096 0.1663 0.1310 0.0859 0.1475 0.4513 0.1899 1.2147 0.2091 0.4231 0.7541 0.6860 1.1857 2.3923 1.6250 1.7199 2.7568 0.7661 1.1758 2.0766 0.7229 1.2062 1.1576 1.3318 1.4758 2.0038 1.9714 1.3560 1.3439 1.9877 1.8065 5.2339 3.2763 3.1211 1.3505 2.2290 1.4782 3.5384 1.6214 3.7025 1.4097 2.1333 2.1665 10.4856 2.7939 4.2803 5.5671 5.6011 6.0364 6.2210 6.4429 6.8384 7.7157 7.9843 8.9016 0.8868 12.8341 12.2312 0.6265 3.9980 2.2903 7.7949 29.1856 136.4363 29.5193 24.3068 270.5887 8.2868 1.9922 0.4881 4.8663 2.5286 52.3003 2.0890 14.5002 2.4006 12.0886 9.4880 7.2440 21.4292 12.3882 13.6503 5.7100 90.9950 8.3688 16.7047 0.7888 3.3897 43.2651 48.5196 2.5670 110.9756 72.2509 7.7455 17.5087 23.0145 5.6329 12.8514 6.1923 58.2739 7.5007 19.4362 20.6709 57.7279 32.0026 580.8834 28.5975 84.9387 5.4407 21.5856 19.0425 4.6594 115.1766 7.1793 48.8280 8 7 7 7 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