Gaussian 09 GINC-KIMIK2022 CBGUSER 000249138 EM64L-G09RevD.01 4-Feb-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 171.11080319999996 0 1 AuxInfo=1/0/N:7,8,9,10,12,6,11,13,1,4,5,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22FN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s9s10;s2s6;s3s4s5;s7;s8;s9;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2379.inp" -scrdir="/scratch/" chk=000249138.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 000249138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 2 0 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 11 3 12 13 13 19 20 13 21 22 7 8 12 9 14 10 15 11 16 11 17 18 1.3346 1.3779 1.3066 1.3342 1.4254 1.0147 1.0202 1.4176 1.0186 1.0124 1.4077 1.4065 1.477 1.3954 1.0906 1.3964 1.0925 1.3985 1.0887 1.3974 1.0887 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 13 13 19 13 13 21 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 6 3 3 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 19 20 20 21 22 22 8 12 12 9 14 14 10 15 15 11 16 16 11 17 17 9 10 10 6 18 18 4 5 5 115.4725 116.9138 115.4059 113.9989 111.0769 115.0581 117.3115 112.1667 119.8421 118.5868 121.5696 120.5661 120.0149 119.4183 120.5561 119.5614 119.8825 117.938 120.8103 121.2516 117.9561 120.7506 121.2933 118.3833 118.4754 123.1412 119.0113 125.3698 115.6181 116.9115 128.215 114.8064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 2 2 19 19 20 20 21 21 22 22 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 17 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 12 12 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 6 18 4 5 3 5 3 5 3 4 3 4 9 14 9 14 10 15 10 15 2 18 2 18 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 9 -169.1138 -178.0782 2.2584 -166.7951 16.3601 -135.4832 41.7861 -5.1485 172.1208 -18.0998 164.9996 -153.3506 29.7488 -0.1964 -179.9032 -179.7578 0.5354 0.0407 -179.9618 179.5887 -0.4139 -155.8235 23.8722 24.6231 -155.6812 0.2005 -179.8073 179.909 -0.0988 0.1013 -179.8975 -179.8962 0.1051 179.8709 -0.0545 -0.1213 179.9533 179.9789 -0.0958 -0.0224 179.9029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 132 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= 4131 LenP2D= 14192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.04D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00626 0.01454 0.01643 0.01710 0.01743 0.01804 0.01932 0.02020 0.02061 0.02077 0.02106 0.02122 0.02123 0.02128 0.02133 0.02664 0.03010 0.04388 0.14399 0.15510 0.15994 0.16000 0.16003 0.16019 0.16047 0.16056 0.16215 0.21925 0.22002 0.22947 0.23917 0.24850 0.25007 0.25168 0.25590 0.26569 0.32038 0.33585 0.34535 0.34753 0.34960 0.35081 0.35364 0.41226 0.41696 0.42311 0.42950 0.44411 0.44562 0.44884 0.45148 0.45628 0.46018 0.46419 0.49382 0.52332 0.53380 0.65852 0.71840 RFO step: Lambda=-6.73060294D-07. 1 2 3 0.00145816 0.00000193 0.00000000 0.00001237 0.00001224 0.00001224 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.66699 2.67051 2.49337 2.54854 2.61273 1.91947 1.92309 2.60293 1.93386 1.91862 2.69241 2.69658 2.77054 2.66540 2.07191 2.65903 2.06754 2.65510 2.06708 2.66229 2.06784 2.08656 1.98928 1.93240 2.13107 2.02880 2.08744 1.98289 2.15358 2.11653 2.06778 2.07771 2.13770 2.11715 2.08271 2.08332 2.11162 2.06989 2.10167 2.06124 2.12605 2.09590 2.06707 2.12538 2.09074 2.07223 2.06944 2.14151 2.13384 2.09249 2.05686 2.04433 2.16296 2.07589 -3.12648 -3.14093 -0.00031 -3.07984 0.06421 -2.85087 0.28839 0.00471 -3.13922 -0.03332 3.11078 -2.91570 0.22839 -0.00103 3.14122 3.14122 0.00028 0.00131 -3.13962 -3.14096 0.00129 -3.13587 0.00668 0.00641 -3.13423 0.00010 -3.14122 3.14104 -0.00028 -0.00065 -3.14157 3.14026 -0.00066 3.14143 0.00060 -0.00043 -3.14127 -3.14116 -0.00032 -0.00023 3.14061 0.00028 0.00041 0.00014 0.00017 0.00014 -0.00002 -0.00004 0.00005 0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00010 -0.00004 -0.00006 -0.00004 -0.00003 0.00008 0.00004 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00007 0.00003 0.00004 -0.00006 0.00004 0.00003 -0.00005 -0.00007 0.00012 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00021 0.00012 0.00016 0.00026 -0.00003 -0.00002 0.00003 0.00004 -0.00014 -0.00004 0.00007 -0.00026 -0.00007 -0.00001 -0.00011 0.00000 -0.00008 -0.00002 -0.00006 -0.00002 -0.00001 -0.00008 -0.00034 -0.00014 0.00005 -0.00003 -0.00013 -0.00005 0.00030 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00008 0.00008 0.00000 -0.00010 0.00005 0.00005 -0.00010 -0.00006 0.00017 0.00006 -0.00022 0.00016 0.00009 -0.00027 0.00017 0.00024 -0.00008 0.00053 0.00044 0.00073 0.00060 0.00033 0.00072 0.00045 0.00108 0.00136 -0.00017 0.00012 -0.00013 -0.00012 -0.00014 -0.00013 0.00011 0.00039 0.00012 0.00040 0.00244 0.00184 0.00244 0.00184 0.00002 0.00004 0.00001 0.00002 0.00002 0.00025 -0.00027 -0.00004 0.00013 0.00012 0.00012 0.00011 -0.00016 -0.00014 -0.00038 -0.00036 0.00040 0.00051 0.00013 0.00031 -0.00025 -0.00008 -0.00010 -0.00011 0.00000 -0.00001 0.00000 0.00000 0.00013 0.00014 -0.00001 0.00006 0.00001 -0.00014 -0.00008 -0.00007 -0.00008 -0.00007 0.00013 0.00021 0.00042 0.00027 0.00025 0.00011 0.00050 0.00056 0.00002 -0.00004 0.00002 0.00004 -0.00012 0.00008 0.00002 -0.00011 0.00009 -0.00024 0.00012 0.00012 -0.00020 0.00015 0.00005 -0.00013 -0.00022 0.00035 0.00002 -0.00002 0.00000 -0.00025 0.00019 0.00006 -0.00114 -0.00094 0.00049 0.00010 -0.00034 -0.00409 -0.00366 -0.00038 0.00005 0.00123 0.00078 -0.00379 -0.00424 0.00010 0.00004 -0.00002 -0.00007 -0.00009 -0.00016 0.00003 -0.00004 -0.00028 -0.00169 -0.00040 -0.00180 -0.00005 -0.00011 0.00000 -0.00005 0.00003 -0.00004 0.00011 0.00003 0.00002 0.00000 0.00007 0.00005 -0.00001 0.00001 0.00007 0.00009 0.00075 0.00072 0.00025 0.00046 0.00001 -0.00011 -0.00012 -0.00008 0.00004 -0.00016 -0.00004 0.00007 -0.00013 0.00006 -0.00003 -0.00005 0.00000 -0.00022 -0.00009 -0.00012 -0.00010 -0.00008 0.00005 -0.00013 0.00032 0.00037 0.00027 0.00003 0.00049 0.00091 0.00004 -0.00002 -0.00002 0.00004 -0.00010 0.00006 0.00003 -0.00015 0.00012 -0.00032 0.00019 0.00012 -0.00030 0.00021 0.00009 -0.00023 -0.00029 0.00051 0.00007 -0.00024 0.00016 -0.00016 -0.00007 0.00023 -0.00090 -0.00102 0.00102 0.00055 0.00038 -0.00348 -0.00333 0.00033 0.00049 0.00230 0.00214 -0.00396 -0.00412 -0.00004 -0.00008 -0.00015 -0.00020 0.00002 0.00023 0.00015 0.00036 0.00216 0.00015 0.00204 0.00003 -0.00003 -0.00007 0.00001 -0.00003 0.00006 0.00021 -0.00016 -0.00001 0.00015 0.00011 0.00019 0.00015 -0.00016 -0.00013 -0.00031 -0.00027 2.66774 2.67123 2.49362 2.54901 2.61274 1.91936 1.92297 2.60285 1.93390 1.91847 2.69237 2.69665 2.77041 2.66546 2.07189 2.65898 2.06755 2.65487 2.06699 2.66216 2.06774 2.08648 1.98933 1.93227 2.13139 2.02917 2.08771 1.98292 2.15408 2.11745 2.06781 2.07768 2.13769 2.11719 2.08262 2.08338 2.11165 2.06975 2.10179 2.06093 2.12624 2.09602 2.06677 2.12559 2.09083 2.07201 2.06916 2.14202 2.13391 2.09225 2.05703 2.04418 2.16289 2.07612 -3.12738 3.14123 0.00071 -3.07930 0.06459 -2.85435 0.28507 0.00504 -3.13873 -0.03101 3.11291 -2.91966 0.22427 -0.00107 3.14114 3.14107 0.00008 0.00133 -3.13938 -3.14082 0.00165 -3.13371 0.00683 0.00845 -3.13420 0.00007 -3.14129 3.14106 -0.00030 -0.00060 -3.14137 3.14010 -0.00067 3.14158 0.00071 -0.00024 -3.14111 -3.14132 -0.00045 -0.00054 3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000065 0.007255 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.507909e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 11 3 12 13 13 19 20 13 21 22 7 8 12 9 14 10 15 11 16 11 17 18 1.4113 1.4132 1.3194 1.3486 1.3826 1.0157 1.0177 1.3774 1.0234 1.0153 1.4248 1.427 1.4661 1.4105 1.0964 1.4071 1.0941 1.405 1.0939 1.4088 1.0943 1.1042 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 3 2 13 13 19 13 13 21 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 6 3 3 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 19 20 20 21 22 22 8 12 12 9 14 14 10 15 15 11 16 16 11 17 17 9 10 10 6 18 18 4 5 5 113.9775 110.7184 122.1013 116.2418 119.6015 113.6111 123.3912 121.2685 118.4748 119.0438 122.4814 121.304 119.3308 119.3652 120.9871 118.5962 120.4167 118.1005 121.8135 120.086 118.4342 121.7753 119.7904 118.7303 118.5704 122.6993 122.2598 119.8906 117.8496 117.1317 123.9287 118.9395 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 3 3 2 2 19 19 20 20 21 21 22 22 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 12 12 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 13 6 18 4 5 3 5 3 5 3 4 3 4 9 14 9 14 10 15 10 15 2 18 2 18 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 -179.1341 180.0379 -0.0178 -176.4619 3.6788 -163.3429 16.5236 0.2696 -179.8639 -1.9088 178.2343 -167.0575 13.0857 -0.059 179.9784 179.9787 0.016 0.075 -179.8868 -179.964 0.0742 -179.672 0.3826 0.3672 -179.5781 0.0059 -179.9785 179.9685 -0.0159 -0.0374 -179.9988 179.9237 -0.0377 179.9906 0.0341 -0.0248 -179.9812 -179.9751 -0.0186 -0.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.11080319999996 AuxInfo=1/0/N:7,8,9,10,12,6,11,13,1,4,5,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22FN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s9s10;s2s6;s3s4s5;s7;s8;s9;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.334994 0.000000 7.674376 1.377947 0.000000 9.921421 3.597509 2.352299 0.000000 8.580929 2.856602 2.475756 2.395162 0.000000 4.101245 2.400069 3.642589 5.965975 5.076470 0.000000 3.607248 3.627967 4.730048 7.078032 6.293752 1.407681 0.000000 3.608154 2.890933 4.246541 6.393700 5.155191 1.406532 2.435239 0.000000 2.347726 4.806155 6.011490 8.351125 7.359974 2.434444 1.395403 2.817259 0.000000 2.347834 4.272838 5.636228 7.775009 6.405536 2.434158 2.816958 1.396365 2.458738 0.000000 1.334648 5.025199 6.352464 8.619099 7.372880 2.766597 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AuxInfo=1/0/N:7,8,9,10,12,6,11,13,1,4,5,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22FN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s9s10;s2s6;s3s4s5;s7;s8;s9;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.512393 0.000000 7.860023 1.413171 0.000000 10.063162 3.557190 2.330459 0.000000 8.545462 2.624683 2.406192 2.377363 0.000000 4.223925 2.440371 3.683533 5.965674 4.893803 0.000000 3.702628 3.710434 4.775749 7.104524 6.262153 1.424760 0.000000 3.703745 2.938011 4.344913 6.424878 4.849631 1.426968 2.450473 0.000000 2.423261 4.907833 6.086581 8.400721 7.334983 2.471362 1.410468 2.838375 0.000000 2.424526 4.343610 5.747390 7.825487 6.158785 2.466507 2.831068 1.407097 2.469317 0.000000 1.411311 5.125163 6.458072 8.681268 7.257903 2.812618 2.414613 2.419191 1.405016 1.408821 0.000000 5.689524 1.319433 2.292032 4.616366 3.943286 1.466107 2.491504 2.536280 3.797085 3.821602 4.278244 0.000000 8.731688 2.272518 1.348630 1.382595 1.377410 4.712285 5.940306 5.067403 7.176355 6.462095 7.364077 3.460266 0.000000 4.588636 4.010930 4.810403 7.112715 6.633244 2.182307 1.096409 3.444717 2.169841 3.927477 3.410182 2.693387 6.088471 0.000000 4.596129 2.624832 4.005752 5.840975 4.006809 2.174353 3.437155 1.094097 3.932380 2.176194 3.418964 2.751865 4.460486 4.342228 0.000000 2.647810 5.872995 6.969455 9.298229 8.362576 3.470966 2.193757 3.931955 1.093852 3.451635 2.170588 4.683998 8.122599 2.524885 5.026024 0.000000 2.643358 5.037129 6.449000 8.375960 6.490448 3.467751 3.924967 2.190644 3.449302 1.094255 2.171176 4.722969 6.995926 5.021355 2.537279 4.336743 0.000000 6.261456 2.100505 2.466678 4.718364 4.587362 2.209322 2.687147 3.507877 4.095895 4.675103 4.874584 1.104160 3.799060 2.419004 3.843064 4.795523 5.653672 0.000000 10.821859 4.372208 3.255474 1.015740 2.628119 6.807370 8.000242 7.141924 9.264027 8.523691 9.461090 5.510330 2.106158 8.058314 6.458546 10.190313 8.989712 5.680813 0.000000 10.320058 3.852669 2.464415 1.017656 3.275983 6.126231 7.119756 6.788813 8.477352 8.194916 8.915960 4.693107 2.047300 6.971344 6.344595 9.297431 8.847004 4.554031 1.757427 0.000000 7.594704 2.180331 2.546736 3.262626 1.023355 4.152513 5.562525 3.923870 6.530200 5.189494 6.341783 3.440656 2.018332 6.065128 3.021871 7.586466 5.478437 4.273818 3.629054 4.058121 0.000000 9.352135 3.620462 3.324164 2.640368 1.015291 5.846480 7.231765 5.687376 8.265101 6.938884 8.106460 4.939677 2.113617 7.628328 4.763524 9.307620 7.161881 5.579530 2.523198 3.642255 1.776698 0.000000 3.0089657 0.2702628 0.2480493 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= 144 144 144 144 144 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 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= 4127 LenP2D= 14171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.92D-04 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -628.094175588308 -628.131772286085 -0.037596697777 -628.253170185895 -0.121397899811 -628.262257474188 -0.009087288293 -628.286162655508 -0.023905181320 -628.287585146222 -0.001422490714 -628.287730264366 -0.000145118145 -628.287739689554 -0.000009425187 -628.287743196768 -0.000003507214 -628.287712181444 0.000031015325 -628.287712233087 -0.000000051643 -628.287712302542 -0.000000069455 -628.287712326476 -0.000000023934 -628.287712334593 -0.000000008117 -628.287712334805 -0.000000000212 -628.287712334835 -0.000000000030 -628.287712334842 -0.000000000007 -628.287712335 17 6.257578906326e+02 -2.878146620206e+03 9.198007731431e+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. 1.58904399e+00 2.70052230e-01 3.02016986e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.057879594 0.016645433 0.003509423 -0.001735458 0.017538433 0.004755628 0.023329319 -0.009852552 -0.006566158 -0.016072759 0.000052338 0.010951648 -0.006852757 -0.012647295 -0.016324148 0.018126906 -0.008960540 -0.001260639 0.000098566 -0.006428422 -0.000854771 0.003983412 0.010445870 -0.001872533 -0.001786705 -0.003750534 0.001536681 0.003842279 0.003733914 -0.001194567 0.034933325 -0.012011249 -0.001239429 -0.019052388 0.001056813 0.001712972 0.011792537 0.003696631 0.002999719 0.001824426 -0.003306977 0.000566666 0.002103684 -0.000943903 -0.000234675 -0.004417401 -0.000154994 0.000819771 -0.003737010 0.002511914 -0.000531932 0.007757072 -0.000789423 0.001375709 0.007510295 0.007540208 0.005209938 -0.006054125 -0.001012935 -0.006263740 -0.008630921 -0.005927121 0.004196678 0.010917297 0.002564390 -0.001292241 0.057879594 0.011434832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.304824554493 -628.304892780211 -0.000068225718 -628.304891727570 0.000001052641 -628.304893549894 -0.000001822324 -628.304876702869 0.000016847026 -628.304876431330 0.000000271539 -628.304876840114 -0.000000408784 -628.304876859735 -0.000000019621 -628.304876879487 -0.000000019752 -628.304876879614 -0.000000000127 -628.304876879651 -0.000000000037 -628.304876879655 -0.000000000004 -628.304876880 12 6.253754237054e+02 -2.872096468086e+03 9.171216235593e+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 -24.266447 -14.025407 -14.018961 -14.012956 -13.988433 -10.009971 -9.984073 -9.919054 -9.917196 -9.913890 -9.913858 -9.913353 -9.910163 -1.093879 -0.922873 -0.862422 -0.811958 -0.786910 -0.739723 -0.686470 -0.679245 -0.586973 -0.564641 -0.551690 -0.523211 -0.506927 -0.489963 -0.470686 -0.447020 -0.435228 -0.415681 -0.405810 -0.391018 -0.383826 -0.382634 -0.375539 -0.336349 -0.331209 -0.330437 -0.297680 -0.295489 -0.283571 -0.235749 -0.234157 -0.229437 -0.179080 -0.168018 -0.071452 -0.043336 0.004483 0.031213 0.039706 0.053985 0.073996 0.096297 0.107926 0.113932 0.125044 0.128802 0.149627 0.152332 0.164354 0.171203 0.191081 0.199522 0.218115 0.229907 0.253826 0.265413 0.282370 0.295840 0.300338 0.305459 0.317191 0.322246 0.330044 0.337897 0.356108 0.365691 0.379948 0.381042 0.383844 0.391323 0.392734 0.409218 0.418652 0.428589 0.431045 0.436036 0.451537 0.458567 0.462795 0.472841 0.492326 0.493489 0.515657 0.533342 0.542403 0.569294 0.614701 0.618683 0.624827 0.639191 0.653148 0.670824 0.689382 0.708806 0.736319 0.767240 0.797767 0.861641 0.891909 0.896622 0.907191 0.910391 0.935869 0.951733 0.966365 0.971685 0.985541 1.027838 1.043227 1.074351 1.099679 1.128016 1.143984 1.211734 1.241972 1.281075 1.342078 1.392576 1.418864 1.447093 1.536377 1.931363 22.266992 22.361640 22.489180 22.563392 22.583606 22.657635 22.691527 22.769053 31.415015 31.469343 31.508878 31.556133 52.995428 37.168022 22.046662 22.046564 22.046836 22.047284 15.960508 15.957850 15.953869 15.954861 15.953871 15.955388 15.955193 15.954934 3.674362 1.909916 2.002227 2.017570 1.573162 1.930480 1.631592 1.865319 1.837420 1.487371 1.726698 1.502377 1.423359 1.399625 2.151806 1.516378 1.582024 1.619508 1.650415 1.556648 2.075822 1.220885 1.323478 1.734683 2.112052 1.504011 2.152361 1.618684 1.812363 1.688833 1.165746 1.617366 1.880135 1.721196 1.725198 1.394575 1.835162 2.007085 1.328447 2.403531 1.665007 1.333170 1.734970 1.332394 1.382673 1.540677 1.371470 1.567521 1.467489 1.767350 1.704976 1.617176 1.151345 1.408557 1.486992 1.295659 1.325684 1.419671 1.151631 1.125385 1.403889 1.338222 1.317849 2.387316 1.748818 1.883963 1.754040 1.653417 1.934812 1.623803 1.639978 1.911513 2.058963 1.542400 2.500177 2.519698 2.689147 2.072981 2.081210 2.569296 2.844667 1.575524 2.011889 2.350204 2.427272 2.466698 2.121664 2.487703 2.914615 2.053257 2.022700 2.985924 2.224894 2.089143 2.398303 2.591423 2.708139 2.673307 3.151801 3.386013 2.824454 2.946391 3.007586 2.855799 3.046625 2.857045 2.957492 2.912373 3.019750 2.915351 2.822141 2.810194 2.732406 2.801609 2.818688 3.097621 2.868318 3.512341 3.843005 2.934613 3.878361 6.422071 57.409841 57.402149 57.408954 57.407299 57.402629 57.391641 57.397015 57.381137 80.074463 80.073608 80.089709 80.047396 135.435124 6.253754237054D+02 PT971.100S Sun Feb 4 00:43:35 2018 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 F N N N N C C C C C C C C H H H H H H H H H -0.172184 -0.100275 -0.123287 -0.597193 -0.593132 0.410987 -0.346939 -0.330114 -0.393331 -0.391940 0.331601 -0.368105 0.182760 0.237836 0.263262 0.255440 0.254953 0.226640 0.295087 0.317896 0.333772 0.306267 0.00000 -10.00997 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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 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 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13098 0.86133 1.02535 0.91664 1.12060 1.40144 1.39455 0.35968 0.48847 0.50967 1.15985 0.83022 0.89219 0.78813 0.88029 1.14187 0.85311 -0.01686 0.29218 0.31172 1.15987 0.83024 0.89331 0.78005 0.82533 1.07073 0.98555 -0.01943 0.28055 0.35003 1.15905 0.83141 0.82110 0.71896 0.95077 0.99585 1.21188 0.16711 0.22490 0.54168 1.15904 0.83143 0.82095 0.71333 1.01364 0.94511 1.20358 0.23066 0.16347 0.53990 1.17437 0.81400 0.75868 0.41395 0.91283 0.91437 0.77728 -0.11918 -0.30506 0.21271 1.17440 0.81407 0.75294 0.55221 0.91136 0.93778 0.75696 0.05176 0.14881 0.25139 1.17439 0.81405 0.75353 0.55035 0.92937 0.92723 0.75014 0.11154 0.10183 0.23064 1.17434 0.81416 0.75001 0.53915 0.93840 0.91015 0.78421 0.11494 0.08827 0.25406 1.17435 0.81414 0.75012 0.54044 0.91300 0.93626 0.78151 0.03731 0.15542 0.25775 1.17454 0.81401 0.78242 0.32012 0.69259 0.94907 0.83812 0.00752 -0.09188 0.19745 1.17438 0.81411 0.76643 0.51537 0.89308 0.92838 0.77399 0.07107 0.22259 0.22663 1.17449 0.81457 0.79620 0.14466 0.87361 0.85336 0.78759 0.01201 0.11008 0.17265 0.51453 0.25349 0.51305 0.23509 0.51004 0.23698 0.51014 0.23918 0.51112 0.25825 0.49357 0.19562 0.48605 0.17739 0.47426 0.16924 0.49367 0.20093 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 F N N N N C C C C C C C C H H H H H H H H H -0.208726 -0.132684 -0.156225 -0.622698 -0.621111 0.446030 -0.351673 -0.343061 -0.367689 -0.360309 0.316027 -0.386038 0.260765 0.231972 0.251859 0.252977 0.250680 0.230627 0.310806 0.336561 0.356502 0.305408 0.00000 2.25612610e+00 5.55771849e-01 1.86052368e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7345 1.4126 0.0473 5.9061 -53.6273 -62.7027 -80.9643 12.2393 0.5940 -0.7618 12.1375 3.0620 -15.1995 12.2393 0.5940 -0.7618 262.4893 8.1246 0.2319 3.7562 11.2417 7.1691 -14.8666 -0.9932 -1.9595 -1.1728 -3379.9046 -441.0860 -84.0035 199.7052 56.3288 16.0500 -3.2870 6.4822 2.3293 -657.3760 -813.6754 -112.8412 -6.7497 -8.4232 -17.3933 0 -628.3048769 5.152E-9 1.071E-4 9.0239232,2.2765288,-11.300452,9.0996053,0.4416408,-0.566364 C01 [X(C8H9F1N4)] 2.2561261 0.5557718 0.0186052 @ -0.000265340 0.000080420 0.000008813 -0.000250706 0.000203665 -0.000003075 0.000244447 -0.000241318 0.000052460 0.000109578 -0.000071533 0.000011318 -0.000008047 0.000115059 -0.000069721 -0.000033791 -0.000015770 0.000000541 0.000050616 0.000030704 0.000008018 -0.000035716 -0.000014184 0.000032126 -0.000178041 0.000017541 0.000001951 -0.000090054 0.000089160 -0.000001857 0.000504292 -0.000189251 -0.000007950 -0.000137444 -0.000101845 -0.000119568 0.000029653 0.000108765 -0.000001275 0.000009921 0.000012718 -0.000004938 0.000010417 -0.000011758 -0.000000431 0.000027709 0.000021534 -0.000008594 0.000003019 -0.000039294 0.000000867 0.000002895 0.000036202 0.000048673 -0.000010773 -0.000015929 -0.000017961 0.000032591 0.000043111 -0.000008654 -0.000006317 -0.000002036 0.000052971 -0.000008909 -0.000055958 0.000026286 171.11080319999996 AuxInfo=1/0/N:7,8,9,10,12,6,11,13,1,4,5,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22FN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s9s10;s2s6;s3s4s5;s7;s8;s9;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000249138 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9FN4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 171.11080319999996 0 1 AuxInfo=1/0/N:7,8,9,10,12,6,11,13,1,4,5,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22FN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s9s10;s2s6;s3s4s5;s7;s8;s9;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2965.inp" -scrdir="/scratch/" chk=000249138-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 000249138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 2 0 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| 0.000503 0.000107 0.005854 0.001537 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.691917e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.2945623454 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 0 171.11080319999996 AuxInfo=1/0/N:7,8,9,10,12,6,11,13,1,4,5,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22FN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s9s10;s2s6;s3s4s5;s7;s8;s9;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.512393 0.000000 7.860023 1.413170 0.000000 10.063162 3.557190 2.330459 0.000000 8.545462 2.624683 2.406192 2.377362 0.000000 4.223925 2.440371 3.683533 5.965675 4.893803 0.000000 3.702628 3.710433 4.775749 7.104523 6.262153 1.424759 0.000000 3.703746 2.938011 4.344912 6.424878 4.849631 1.426967 2.450473 0.000000 2.423261 4.907833 6.086580 8.400721 7.334982 2.471361 1.410468 2.838375 0.000000 2.424526 4.343611 5.747390 7.825487 6.158786 2.466507 2.831068 1.407098 2.469317 0.000000 1.411312 5.125163 6.458072 8.681268 7.257903 2.812618 2.414612 2.419192 1.405016 1.408821 0.000000 5.689524 1.319433 2.292031 4.616366 3.943285 1.466107 2.491504 2.536280 3.797085 3.821602 4.278244 0.000000 8.731688 2.272517 1.348630 1.382595 1.377410 4.712285 5.940305 5.067402 7.176355 6.462096 7.364077 3.460266 0.000000 4.588636 4.010929 4.810403 7.112715 6.633244 2.182307 1.096409 3.444716 2.169842 3.927477 3.410181 2.693387 6.088471 0.000000 4.596129 2.624832 4.005752 5.840975 4.006809 2.174353 3.437154 1.094097 3.932380 2.176194 3.418964 2.751865 4.460487 4.342228 0.000000 2.647810 5.872995 6.969454 9.298229 8.362576 3.470966 2.193757 3.931955 1.093851 3.451635 2.170588 4.683997 8.122598 2.524884 5.026024 0.000000 2.643358 5.037129 6.448999 8.375960 6.490447 3.467750 3.924967 2.190644 3.449302 1.094255 2.171176 4.722969 6.995925 5.021355 2.537278 4.336743 0.000000 6.261456 2.100504 2.466677 4.718365 4.587362 2.209323 2.687147 3.507877 4.095895 4.675104 4.874584 1.104161 3.799060 2.419004 3.843065 4.795523 5.653672 0.000000 10.821860 4.372209 3.255475 1.015740 2.628119 6.807370 8.000242 7.141924 9.264027 8.523692 9.461090 5.510330 2.106158 8.058314 6.458547 10.190313 8.989712 5.680813 0.000000 10.320059 3.852669 2.464416 1.017656 3.275983 6.126232 7.119755 6.788813 8.477352 8.194917 8.915960 4.693107 2.047300 6.971345 6.344595 9.297431 8.847004 4.554032 1.757427 0.000000 7.594705 2.180331 2.546735 3.262625 1.023355 4.152513 5.562524 3.923870 6.530200 5.189494 6.341783 3.440655 2.018332 6.065128 3.021872 7.586465 5.478437 4.273818 3.629055 4.058121 0.000000 9.352135 3.620462 3.324164 2.640367 1.015291 5.846480 7.231764 5.687376 8.265101 6.938884 8.106460 4.939677 2.113618 7.628328 4.763524 9.307620 7.161881 5.579530 2.523198 3.642255 1.776698 0.000000 C8H9FN4 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 0 171.11080319999996 AuxInfo=1/0/N:7,8,9,10,12,6,11,13,1,4,5,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22FN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s9s10;s2s6;s3s4s5;s7;s8;s9;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.0089664 0.2702628 0.2480493 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= 4127 LenP2D= 14171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.92D-04 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -628.123355574631 -628.189416207854 -0.066060633223 -628.272020558791 -0.082604350937 -628.276298055301 -0.004277496510 -628.302879652775 -0.026581597474 -628.304519164774 -0.001639511999 -628.304884129769 -0.000364964996 -628.304890889642 -0.000006759873 -628.304894441477 -0.000003551835 -628.304873448426 0.000020993051 -628.304873423851 0.000000024575 -628.304873569059 -0.000000145208 -628.304873595226 -0.000000026167 -628.304873600109 -0.000000004883 -628.304873600204 -0.000000000095 -628.304873600270 -0.000000000066 -628.304873600267 0.000000000003 -628.304873600 17 6.253754444499e+02 -2.872096552364e+03 9.171216719688e+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=62452416. 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= 1.08D+03 2.97D+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= 2.10D+02 2.75D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 1.01D+00 1.29D-01. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 5.58D-04 2.54D-03. 51 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 6.09D-08 2.57D-05. 9 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 8.34D-12 3.15D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.20D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.575 10.335 116.623 -0.635 0.105 47.334 558.136 35.651 242.098 -2.278 0.259 68.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT696.700S Sun Feb 4 00:46:40 2018 -24.26645 -14.02541 -14.01896 -14.01295 -13.98843 -10.00997 -9.98407 -9.91905 -9.91720 -9.91389 -9.91386 -9.91335 -9.91016 -1.09388 -0.92287 -0.86242 -0.81196 -0.78691 -0.73972 -0.68647 -0.67925 -0.58697 -0.56464 -0.55169 -0.52321 -0.50693 -0.48996 -0.47069 -0.44702 -0.43523 -0.41568 -0.40581 -0.39102 -0.38383 -0.38263 -0.37554 -0.33635 -0.33121 -0.33044 -0.29768 -0.29549 -0.28357 -0.23575 -0.23416 -0.22944 -0.17908 -0.16802 -0.07145 -0.04334 0.00448 0.03121 0.03971 0.05399 0.07400 0.09630 0.10793 0.11393 0.12505 0.12880 0.14963 0.15233 0.16436 0.17120 0.19108 0.19952 0.21812 0.22991 0.25383 0.26541 0.28237 0.29584 0.30034 0.30546 0.31719 0.32225 0.33005 0.33790 0.35611 0.36570 0.37995 0.38104 0.38385 0.39132 0.39274 0.40922 0.41865 0.42859 0.43105 0.43604 0.45154 0.45857 0.46280 0.47284 0.49233 0.49349 0.51566 0.53334 0.54240 0.56929 0.61470 0.61868 0.62483 0.63919 0.65316 0.67082 0.68938 0.70881 0.73632 0.76724 0.79777 0.86164 0.89191 0.89662 0.90719 0.91039 0.93587 0.95173 0.96636 0.97168 0.98554 1.02784 1.04323 1.07435 1.09968 1.12802 1.14398 1.21173 1.24197 1.28107 1.34208 1.39258 1.41887 1.44709 1.53638 1.93136 22.26699 22.36164 22.48918 22.56339 22.58361 22.65763 22.69153 22.76905 31.41501 31.46934 31.50888 31.55613 52.99543 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 F N N N N C C C C C C C C H H H H H H H H H -0.208728 -0.132689 -0.156225 -0.622705 -0.621107 0.446010 -0.351668 -0.343050 -0.367683 -0.360312 0.316028 -0.386030 0.260766 0.231973 0.251859 0.252975 0.250680 0.230628 0.310808 0.336563 0.356500 0.305407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F N N N N C C C C C C C C -0.208728 -0.132689 -0.156225 0.024666 0.040800 0.446010 -0.119695 -0.091191 -0.114708 -0.109632 0.316028 -0.155403 0.260766 0.00000 2.26160324e+00 5.32632806e-01 2.90383806e-02 2.71574748e+02 1.03352636e+01 1.16623037e+02 -6.34535559e-01 1.04545188e-01 4.73344082e+01 -0.0007 -0.0006 0.0005 3.4709 5.3720 11.1198 39.3869 58.0529 70.0121 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 39.0510 58.0289 69.9989 132.4288 178.1902 201.6747 221.5289 263.4629 311.3208 362.8128 395.2215 407.8928 418.0814 437.0962 440.0551 516.5730 525.8016 544.0474 620.5926 634.8601 658.2247 715.5428 723.4255 762.2024 815.4747 836.9998 845.2839 933.3322 937.1013 960.3950 966.5697 1000.8643 1007.6460 1049.2097 1100.0324 1126.2387 1151.5629 1191.9090 1236.5333 1289.3107 1340.8688 1377.4567 1410.3611 1490.7118 1498.7270 1512.3276 1578.5039 1589.2443 1596.6282 1610.7310 1628.1856 3033.3080 3133.4686 3153.6270 3172.5625 3175.9688 3488.3899 3554.7786 3676.0331 3706.3296 4.1270 5.9985 5.4497 6.3632 1.4266 4.0012 3.5561 6.3705 2.8695 6.1621 3.6363 1.4312 3.1959 2.4992 4.2673 1.4501 1.8739 4.8010 5.4658 2.7473 4.2981 1.8268 3.2862 5.6676 1.2620 1.5357 4.9814 1.3969 4.1633 1.4817 1.3663 2.7225 1.8757 1.9195 1.3488 2.7819 1.3730 2.0867 2.1589 1.3369 2.1336 3.9522 4.3249 2.5384 2.2643 3.7190 3.6337 1.9084 4.5095 6.1016 1.6384 1.0877 1.0895 1.0878 1.0957 1.0971 1.0482 1.0451 1.0996 1.1042 0.0037 0.0119 0.0157 0.0657 0.0267 0.0959 0.1028 0.2605 0.1639 0.4779 0.3346 0.1403 0.3291 0.2813 0.4869 0.2280 0.3052 0.8372 1.2403 0.6524 1.0972 0.5511 1.0133 1.9399 0.4945 0.6339 2.0970 0.7169 2.1541 0.8052 0.7521 1.6068 1.1221 1.2450 0.9617 2.0790 1.0728 1.7466 1.9449 1.3094 2.2601 4.4182 5.0686 3.3235 2.9966 5.0116 5.3345 2.8399 6.7731 9.3270 2.5591 5.8963 6.3029 6.3741 6.4979 6.5200 7.5153 7.7813 8.7546 8.9372 2.0727 1.0615 0.8091 18.4598 78.2798 13.4030 12.2233 2.5108 23.5928 14.0506 48.9355 276.3985 0.2975 43.0020 9.5965 132.1785 9.9570 24.8606 3.4835 20.3711 14.3238 112.6614 28.1046 11.4094 4.2613 73.3080 24.8775 17.7832 64.5875 19.0840 2.7901 4.1105 2.4844 3.6866 19.6360 102.9509 43.0952 51.3004 28.9947 6.4085 18.6162 8.1838 3.7553 195.9645 27.1685 668.9028 13.4163 389.4225 20.5882 22.3501 633.3311 28.1461 11.6197 4.0930 9.1593 6.2332 27.7029 107.6933 71.9590 37.2725 9 7 7 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