Gaussian 09 GINC-KIMIK2080 CBGUSER 000256208 EM64L-G09RevD.01 24-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 130.0804 0 1 AuxInfo=1/0/N:7,5,8,9,4,6,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s5;s4;s3s4;s3s6;s1s2s6;s5;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23467.inp" -scrdir="/scratch/" chk=000256208.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 17 10 8 9 5 7 8 6 11 9 10 12 13 14 15 16 1.3794 0.996 1.2099 1.3577 1.3547 1.401 1.4891 1.4127 1.4031 1.0943 1.4109 1.4742 1.1018 1.0991 1.0999 1.0978 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 5 5 7 4 4 6 5 5 9 4 4 4 12 12 13 3 3 4 3 3 6 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 17 9 7 8 8 6 11 11 9 10 10 12 13 14 13 14 14 4 15 15 6 16 16 2 6 6 112.1837 118.5037 121.1578 117.9502 120.8885 119.2396 121.0189 119.7414 119.2436 118.9444 121.8121 110.9278 112.5897 112.2429 107.0491 106.979 106.7152 123.1449 115.7203 121.1349 121.918 117.068 121.014 119.382 111.248 129.37 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 8 8 7 7 8 8 5 5 5 8 8 8 5 5 7 7 4 4 11 11 5 5 10 10 5 5 9 9 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 8 8 9 9 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 2 6 4 15 6 16 6 11 6 11 12 13 14 12 13 14 3 15 3 15 9 10 9 10 3 16 3 16 1 2 1 2 0.0104 -179.998 -0.0085 179.9664 -0.0355 179.9621 -179.3925 0.5835 -0.0673 179.9087 84.4787 -155.5816 -35.1368 -94.8267 25.1129 145.5578 0.0602 -179.9133 179.3873 -0.5862 0.027 -179.9658 -179.9493 0.0579 0.0263 -179.9712 -179.9811 0.0214 179.9606 -0.0489 -0.032 179.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2647 LenP2D= 9717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.57D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.01102 0.01597 0.01732 0.01963 0.01975 0.02046 0.02067 0.02122 0.02207 0.02362 0.05891 0.07296 0.07355 0.13594 0.15018 0.16000 0.16027 0.16110 0.16315 0.16549 0.21614 0.22664 0.23493 0.23808 0.25060 0.25555 0.27791 0.33462 0.33694 0.33707 0.33841 0.33907 0.34294 0.34955 0.37180 0.39346 0.41940 0.43703 0.44798 0.46437 0.48980 0.51904 0.53522 0.86234 RFO step: Lambda=-1.14744927D-07. 1 2 3 0.00105470 0.00000114 0.00000000 0.00000108 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64852 1.87987 2.37127 2.58373 2.57429 2.67327 2.86266 2.68520 2.67600 2.07129 2.68348 2.81004 2.08958 2.08505 2.08918 2.07371 2.06660 1.90168 2.04957 2.12817 2.03784 2.11717 2.08986 2.11903 2.07429 2.07407 2.07144 2.13768 1.94078 1.94302 1.94207 1.88179 1.86998 1.88308 2.17533 2.01452 2.09333 2.13970 2.03983 2.10366 2.12737 1.96385 2.19197 -0.00006 3.14132 0.00029 -3.14128 0.00015 -3.14137 -3.13893 0.00231 0.00066 -3.14129 1.05898 -3.12545 -1.02419 -2.08052 0.01823 2.11950 -0.00069 3.14087 3.13891 -0.00271 -0.00028 3.14092 -3.14152 -0.00033 -0.00015 3.14137 -3.14133 0.00019 -3.14159 -0.00021 -0.00041 3.14097 0.00007 0.00000 -0.00005 -0.00005 0.00005 -0.00008 0.00001 0.00006 0.00008 -0.00001 -0.00003 -0.00005 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00009 0.00002 -0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00005 0.00000 0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00008 0.00002 -0.00010 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00006 0.00008 0.00005 -0.00009 0.00007 -0.00007 -0.00003 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00008 -0.00006 0.00007 0.00001 0.00004 0.00007 0.00009 0.00013 0.00412 0.00402 0.00403 0.00406 0.00396 0.00397 -0.00016 -0.00002 -0.00010 0.00004 0.00004 -0.00002 0.00000 -0.00005 -0.00013 -0.00007 -0.00007 -0.00001 0.00004 0.00000 -0.00002 -0.00006 0.00017 0.00000 -0.00004 -0.00008 0.00009 -0.00014 0.00001 0.00013 0.00015 -0.00001 -0.00008 -0.00012 -0.00011 0.00004 -0.00003 0.00001 0.00000 -0.00016 -0.00001 0.00033 0.00004 -0.00037 -0.00003 0.00008 -0.00006 0.00000 0.00003 -0.00003 0.00015 0.00006 -0.00023 0.00011 0.00028 -0.00036 -0.00002 -0.00008 0.00010 0.00001 -0.00002 0.00001 -0.00006 -0.00003 0.00009 -0.00002 -0.00004 -0.00042 0.00023 -0.00010 0.00010 -0.00092 -0.00080 -0.00048 -0.00036 -0.00131 -0.00103 -0.00160 -0.00177 -0.00149 -0.00206 0.00072 0.00003 0.00116 0.00048 0.00001 -0.00001 -0.00011 -0.00013 0.00030 0.00009 0.00033 0.00012 -0.00018 -0.00020 -0.00021 -0.00023 0.00018 -0.00001 -0.00008 -0.00011 0.00011 -0.00019 0.00001 0.00016 0.00019 -0.00003 -0.00009 -0.00013 -0.00011 0.00006 -0.00007 0.00002 -0.00001 -0.00013 0.00001 0.00041 0.00006 -0.00047 -0.00002 0.00008 -0.00006 -0.00002 0.00006 -0.00004 0.00009 0.00014 -0.00018 0.00002 0.00035 -0.00042 -0.00005 -0.00010 0.00014 0.00001 -0.00002 0.00001 -0.00008 -0.00002 0.00010 -0.00002 -0.00008 -0.00035 0.00017 -0.00003 0.00011 -0.00089 -0.00073 -0.00039 -0.00023 0.00281 0.00300 0.00243 0.00229 0.00247 0.00191 0.00056 0.00002 0.00105 0.00051 0.00005 -0.00003 -0.00010 -0.00018 0.00017 0.00003 0.00026 0.00011 -0.00014 -0.00020 -0.00022 -0.00029 2.64870 1.87986 2.37119 2.58362 2.57440 2.67308 2.86267 2.68537 2.67619 2.07126 2.68339 2.80991 2.08947 2.08511 2.08912 2.07373 2.06659 1.90155 2.04958 2.12858 2.03790 2.11671 2.08984 2.11911 2.07423 2.07405 2.07149 2.13764 1.94088 1.94315 1.94189 1.88182 1.87033 1.88266 2.17529 2.01443 2.09347 2.13971 2.03980 2.10367 2.12728 1.96383 2.19208 -0.00008 3.14124 -0.00006 -3.14111 0.00012 -3.14127 -3.13982 0.00158 0.00027 -3.14152 1.06179 -3.12246 -1.02176 -2.07823 0.02071 2.12141 -0.00014 3.14089 3.13996 -0.00220 -0.00022 3.14089 3.14156 -0.00051 0.00002 3.14140 -3.14107 0.00030 3.14146 -0.00042 -0.00063 3.14068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000030 0.005683 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.479161e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 17 10 8 9 5 7 8 6 11 9 10 12 13 14 15 16 1.4015 0.9948 1.2548 1.3673 1.3623 1.4146 1.5149 1.4209 1.4161 1.0961 1.42 1.487 1.1058 1.1034 1.1055 1.0974 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 10 8 5 5 7 4 4 6 5 5 9 4 4 4 12 12 13 3 3 4 3 3 6 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 17 9 7 8 8 6 11 11 9 10 10 12 13 14 13 14 14 4 15 15 6 16 16 2 6 6 108.9582 117.4315 121.9351 116.7597 121.3051 119.7404 121.4114 118.8482 118.8352 118.6847 122.4801 111.1987 111.3267 111.2723 107.8188 107.142 107.8927 124.6375 115.4238 119.9387 122.5958 116.8736 120.5306 121.8891 112.52 125.5909 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 17 17 9 9 8 8 7 7 8 8 5 5 5 8 8 8 5 5 7 7 4 4 11 11 5 5 10 10 5 5 9 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 10 10 8 8 9 9 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 2 6 4 15 6 16 6 11 6 11 12 13 14 12 13 14 3 15 3 15 9 10 9 10 3 16 3 16 1 2 1 -0.0036 179.9845 0.0166 -179.982 0.0086 -179.9874 -179.8474 0.1323 0.0378 -179.9825 60.6751 -179.0753 -58.6817 -119.2049 1.0447 121.4383 -0.0398 179.9587 179.8462 -0.1553 -0.0158 179.9615 180.0039 -0.0188 -0.0086 179.9872 -179.985 0.0108 180.0003 -0.0122 -0.0233 -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 0 130.0804 AuxInfo=1/0/N:7,5,8,9,4,6,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s5;s4;s3s4;s3s6;s1s2s6;s5;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.237026 0.000000 4.073386 4.837584 0.000000 4.773797 4.332015 2.436546 0.000000 3.654640 2.935299 2.813532 1.400963 0.000000 2.355828 2.428978 2.418026 2.418994 1.403054 0.000000 6.135477 5.324700 3.788739 1.489117 2.517727 3.795245 0.000000 4.892025 5.078878 1.357726 1.412744 2.411195 2.748565 2.524541 0.000000 2.719215 3.669852 1.354686 2.776642 2.427615 1.410896 4.265068 2.331109 0.000000 1.379403 1.209903 3.769226 3.762625 2.478678 1.474197 4.996195 4.222756 2.521250 0.000000 4.029356 2.652937 3.907740 2.177236 1.094332 2.165528 2.755997 3.417471 3.420837 2.681021 0.000000 6.548705 5.654804 4.309680 2.145549 3.009646 4.267230 1.101755 3.088691 4.767261 5.395711 3.120973 0.000000 6.910501 6.283338 4.032625 2.163993 3.410559 4.561253 1.099093 2.687590 4.778456 5.859992 3.773287 1.769729 0.000000 6.325734 5.190771 4.547265 2.160395 2.719581 4.089260 1.099922 3.385690 4.811544 5.079541 2.569964 1.769593 1.764437 0.000000 5.945707 6.168228 2.083795 2.191970 3.419632 3.845476 2.765609 1.097776 3.302064 5.319521 4.348534 3.255397 2.504748 3.731789 0.000000 2.388254 3.981948 2.098050 3.876471 3.433472 2.190988 5.364478 3.314684 1.100133 2.772213 4.342356 5.845632 5.850213 5.897570 4.177328 0.000000 0.995986 2.352786 5.069365 5.651339 4.440089 3.242771 6.953819 5.862725 3.715113 1.982984 4.635873 7.337807 7.776481 7.053611 6.926250 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13230 0.85945 0.94843 0.88064 1.01008 1.19102 1.26698 0.22854 0.40312 0.51913 1.13245 0.85922 0.97258 0.83938 1.26939 1.11880 1.02262 0.40041 0.24180 0.36482 1.15976 0.83033 0.89131 0.73437 0.94595 1.17019 0.80916 -0.11249 0.27042 0.28677 1.17438 0.81403 0.76203 0.34744 0.92429 0.92133 0.75189 -0.19754 -0.16536 0.21644 1.17438 0.81393 0.75565 0.56449 0.92892 0.95800 0.73175 0.05306 0.22022 0.20634 1.17429 0.81396 0.75815 0.40212 0.89673 0.93823 0.80325 -0.06422 -0.21435 0.24317 1.17415 0.81432 0.72318 0.73331 0.90766 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0.000000 4.850377 4.318525 2.469204 0.000000 3.707433 2.905491 2.838375 1.414636 0.000000 2.402486 2.440837 2.440585 2.448256 1.416076 0.000000 6.236065 5.319130 3.842396 1.514855 2.561848 3.852657 0.000000 4.956185 5.075716 1.367252 1.420948 2.414622 2.757170 2.559446 0.000000 2.788053 3.714918 1.362255 2.802752 2.441606 1.420036 4.316657 2.332642 0.000000 1.401536 1.254822 3.806165 3.799082 2.497580 1.487007 5.059076 4.244168 2.548643 0.000000 4.056743 2.577689 3.934038 2.195181 1.096080 2.168973 2.809093 3.428222 3.431262 2.680894 0.000000 6.520577 5.390241 4.491774 2.174604 2.895385 4.224171 1.105758 3.285839 4.839415 5.283465 2.886633 0.000000 7.024509 6.325878 4.028230 2.174381 3.473361 4.622600 1.103359 2.661053 4.802217 5.946032 3.874392 1.785158 0.000000 6.513265 5.371561 4.503790 2.175367 2.883573 4.218277 1.105548 3.299276 4.843520 5.271806 2.862785 1.779202 1.785827 0.000000 6.012270 6.161101 2.088498 2.186251 3.419204 3.853862 2.777036 1.097360 3.304784 5.340839 4.356481 3.536696 2.416892 3.556999 0.000000 2.452523 4.045027 2.097263 3.896124 3.439633 2.188665 5.409578 3.312748 1.093599 2.791654 4.342984 5.915438 5.866391 5.920243 4.178987 0.000000 0.994784 2.390862 5.141589 5.689989 4.448539 3.258869 7.008671 5.906400 3.779398 1.964639 4.606400 7.226498 7.858733 7.216394 6.975082 3.414735 0.000000 2.5946063 0.9218572 0.6831215 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2640 LenP2D= 9684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.66D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.361243580902 -475.341619913513 0.019623667389 -475.476724649691 -0.135104736178 -475.472645123776 0.004079525915 -475.538085189067 -0.065440065291 -475.548635421219 -0.010550232151 -475.548823088912 -0.000187667693 -475.548943919989 -0.000120831077 -475.548947854101 -0.000003934113 -475.548896047446 0.000051806655 -475.548895836441 0.000000211005 -475.548896199100 -0.000000362659 -475.548896200100 -0.000000001000 -475.548896214013 -0.000000013913 -475.548896214621 -0.000000000608 -475.548896214675 -0.000000000054 -475.548896214684 -0.000000000009 -475.548896214679 0.000000000005 -475.548896215 18 4.737713393019e+02 -2.085830663881e+03 6.490358101282e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505511. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54304859e-01 -5.17203177e-01 -2.34390120e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.012390714 0.027213165 -0.000125342 -0.013274699 -0.070506009 0.000199005 0.002807933 0.012387504 -0.000265352 0.005341203 0.000443601 0.001255639 -0.001886403 -0.004684770 0.000007846 -0.003618649 -0.001326310 -0.000398978 0.010878449 -0.009583082 0.000310509 -0.001149002 0.001961923 0.000095450 -0.003250773 0.006802870 -0.000111489 0.008424684 0.047316448 -0.000019650 -0.000978412 -0.000745437 0.000290652 0.001100140 -0.001525338 -0.003166831 0.002455756 0.002872746 0.000466042 -0.002037012 -0.002488047 0.000993250 -0.000165601 -0.001248396 0.000353902 0.003104886 -0.003871096 0.000102958 0.004638214 -0.003019772 0.000012389 0.070506009 0.013250071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -475.554434708215 -475.555039266197 -0.000604557982 -475.555039241091 0.000000025106 -475.554977824920 0.000061416171 -475.554976928915 0.000000896006 -475.554978008837 -0.000001079923 -475.554978000633 0.000000008205 -475.554978017697 -0.000000017065 -475.554978017918 -0.000000000221 -475.554978018013 -0.000000000095 -475.554978018014 -0.000000000001 -475.554978018 11 4.733573857108e+02 -2.075093964704e+03 6.439148586983e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22504601. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 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 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 -18.820572 -18.775849 -14.012561 -10.050084 -9.950843 -9.950323 -9.945389 -9.942678 -9.937377 -9.910941 -1.026327 -0.945479 -0.879087 -0.761787 -0.734100 -0.649294 -0.627502 -0.572824 -0.552062 -0.485233 -0.466771 -0.446242 -0.418038 -0.412947 -0.392837 -0.392214 -0.369979 -0.358233 -0.352202 -0.348863 -0.338254 -0.287750 -0.268842 -0.248371 -0.247386 -0.211870 -0.105031 -0.071239 -0.014414 0.030876 0.080478 0.086210 0.090409 0.128359 0.135664 0.140071 0.149521 0.153229 0.164509 0.182473 0.193997 0.214845 0.226024 0.239600 0.253054 0.254594 0.269753 0.282869 0.298865 0.303122 0.334032 0.334778 0.360817 0.375798 0.380221 0.388005 0.388618 0.404499 0.426901 0.434198 0.437136 0.447264 0.457643 0.534142 0.574939 0.586541 0.602117 0.616209 0.620052 0.643774 0.654635 0.669751 0.726973 0.760313 0.780232 0.814774 0.823302 0.851443 0.885408 0.931658 0.943719 0.974748 0.996496 1.048637 1.050391 1.089909 1.122666 1.208385 1.243150 1.279222 1.316226 1.460820 1.568666 1.713079 22.269313 22.454112 22.542895 22.587398 22.615204 22.640069 22.720227 31.507075 41.449014 41.533067 29.116119 29.117134 22.046456 15.956834 15.954421 15.954894 15.953424 15.955771 15.953752 15.956018 2.507643 2.847803 1.826758 1.716901 1.624753 1.502256 1.753269 1.594913 1.816175 1.327572 1.496476 1.551239 2.344429 1.393236 1.055484 1.378293 1.315920 1.269172 1.228688 2.234747 1.503125 2.261467 1.532545 1.258077 2.454841 1.918090 1.814449 1.613835 2.013410 1.584648 1.910689 1.152212 1.131090 1.651829 1.686913 1.442914 1.567836 1.477534 0.879796 1.625389 1.416660 1.638792 1.482461 1.643879 1.274590 1.029914 1.699494 1.460313 1.603584 1.283458 1.705521 1.408401 1.830859 1.370685 2.291895 2.576155 2.458952 2.236059 2.085252 2.196623 1.531713 1.523422 2.810876 1.926012 2.839956 3.087008 2.972412 2.196774 2.072434 2.464013 2.533964 2.208977 2.408727 2.554084 2.623919 2.426732 3.101975 2.554671 3.017221 2.897071 2.947213 2.906815 2.886079 2.752888 2.560245 2.808601 2.840694 2.745004 2.622171 2.629135 3.042094 3.680955 4.828182 5.183003 57.411422 57.409837 57.402521 57.402032 57.398814 57.385642 57.386188 80.069112 105.853790 105.841278 4.733573857108D+02 PT713.700S 2018-02-24T18:27:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.439687 -0.221453 0.014229 0.451067 -0.406727 0.248654 -0.810790 -0.465339 -0.413446 0.122126 0.281200 0.245267 0.232180 0.236426 0.254524 0.285615 0.386153 0.00000 -9.95032 -9.94539 -9.94268 -9.93738 -9.91094 -1.02633 -0.94548 -0.87909 -0.76179 -0.73410 -0.64929 -0.62750 -0.57282 -0.55206 -0.48523 -0.46677 -0.44624 -0.41804 -0.41295 -0.39284 -0.39221 -0.36998 -0.35823 -0.35220 -0.34886 -0.33825 -0.28775 -0.26884 -0.24837 -0.24739 -0.21187 -0.10503 -0.07124 -0.01441 0.03088 0.08048 0.08621 0.09041 0.12836 0.13566 0.14007 0.14952 0.15323 0.16451 0.18247 0.19400 0.21485 0.22602 0.23960 0.25305 0.25459 0.26975 0.28287 0.29887 0.30312 0.33403 0.33478 0.36082 0.37580 0.38022 0.38801 0.38862 0.40450 0.42690 0.43420 0.43714 0.44726 0.45764 0.53414 0.57494 0.58654 0.60212 0.61621 0.62005 0.64377 0.65464 0.66975 0.72697 0.76031 0.78023 0.81477 0.82330 0.85144 0.88541 0.93166 0.94372 0.97475 0.99650 1.04864 1.05039 1.08991 1.12267 1.20839 1.24315 1.27922 1.31623 1.46082 1.56867 1.71308 22.26931 22.45411 22.54289 22.58740 22.61520 22.64007 22.72023 31.50708 41.44901 41.53307 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 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 -18.82057 -18.77585 -14.01256 -10.05008 -9.95084 -9.95032 -9.94539 -9.94268 -9.93738 -9.91094 -1.02633 -0.94548 -0.87909 -0.76179 -0.73410 -0.64929 -0.62750 -0.57282 -0.55206 -0.48523 -0.46677 -0.44624 -0.41804 -0.41295 -0.39284 -0.39221 -0.36998 -0.35823 -0.35220 -0.34886 -0.33825 -0.28775 -0.26884 -0.24837 -0.24739 -0.21187 -0.10503 -0.07124 -0.01441 0.03088 0.08048 0.08621 0.09041 0.12836 0.13566 0.14007 0.14952 0.15323 0.16451 0.18247 0.19400 0.21485 0.22602 0.23960 0.25305 0.25459 0.26975 0.28287 0.29887 0.30312 0.33403 0.33478 0.36082 0.37580 0.38022 0.38801 0.38862 0.40450 0.42690 0.43420 0.43714 0.44726 0.45764 0.53414 0.57494 0.58654 0.60212 0.61621 0.62005 0.64377 0.65464 0.66975 0.72697 0.76031 0.78023 0.81477 0.82330 0.85144 0.88541 0.93166 0.94372 0.97475 0.99650 1.04864 1.05039 1.08991 1.12267 1.20839 1.24315 1.27922 1.31623 1.46082 1.56867 1.71308 22.26931 22.45411 22.54289 22.58740 22.61520 22.64007 22.72023 31.50708 41.44901 41.53307 0.58055 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09751 0.08596 0.00350 0.00578 0.01125 0.00534 0.01563 -0.00049 0.00892 -0.00351 0.00643 -0.00110 0.03862 -0.00001 0.00001 0.00643 -0.01104 -0.00642 0.00017 -0.04033 0.00944 0.00000 0.00000 0.00001 -0.00357 -0.00337 0.00000 -0.00001 0.00000 0.05399 -0.00001 0.00058 0.00359 0.01841 0.02157 -0.00292 -0.01474 0.01734 0.00026 0.01415 0.01503 -0.00996 0.00006 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-0.77901 -0.46567 0.27733 0.03857 0.25263 -0.05293 0.02342 -0.14120 -0.34112 -0.02148 0.05371 -0.07656 -0.00290 0.00208 -0.03013 0.02825 -0.00368 -0.01155 -0.00489 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13236 0.85938 0.95341 0.89174 1.00701 1.17097 1.26786 0.22720 0.40301 0.51719 1.13254 0.85915 0.97632 0.86042 1.28050 1.07199 1.01957 0.42643 0.24369 0.37796 1.15982 0.83028 0.89458 0.74782 0.94152 1.15623 0.81072 -0.09927 0.26471 0.28707 1.17442 0.81405 0.76012 0.37481 0.91464 0.91318 0.74838 -0.19964 -0.15220 0.21874 1.17441 0.81395 0.75595 0.57604 0.92303 0.95595 0.72421 0.03435 0.21382 0.20608 1.17433 0.81399 0.75704 0.41569 0.88857 0.93218 0.80085 -0.08132 -0.20422 0.24520 1.17418 0.81434 0.72254 0.74003 0.89657 0.90854 0.93099 0.18125 0.20276 0.22396 1.17445 0.81407 0.76797 0.53407 0.93500 0.89782 0.74094 0.20871 0.17610 0.22073 1.17443 0.81404 0.76593 0.55602 0.90166 0.94385 0.73242 0.13941 0.18084 0.20131 1.17464 0.81386 0.80731 0.24118 0.89403 0.82147 0.72555 0.13697 0.08899 0.17553 0.50919 0.20934 0.50651 0.25301 0.50960 0.26232 0.50665 0.25330 0.51611 0.23208 0.51234 0.20338 0.47154 0.14142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.430125 -0.248561 0.006519 0.433492 -0.377782 0.257686 -0.795146 -0.469867 -0.409898 0.120467 0.281470 0.240482 0.228075 0.240051 0.251812 0.284280 0.387045 0.00000 3.34321509e-01 -5.15232689e-01 -1.45311983e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8498 -1.3096 -0.0369 1.5616 -45.5792 -65.5966 -59.1164 -9.6016 -0.1198 -0.3718 11.1849 -8.8326 -2.3523 -9.6016 -0.1198 -0.3718 -32.7939 -10.4220 -0.5474 4.9731 10.9293 -0.0241 -5.8676 -1.0675 -0.2187 0.5963 -1100.8355 -597.6706 -66.2825 -15.3660 -5.8614 -28.1996 -10.5026 -10.3489 -7.9778 -367.0863 -250.9316 -103.5461 -4.3277 -5.6211 6.9021 0 -475.554978 9.516E-9 5.517E-5 8.3156694,-6.5667966,-1.7488728,-7.13858,-0.0890847,-0.2764166 C01 [X(C7H7N1O2)] 0.3343215 -0.5152327 -0.0145312 @ -0.000055742 0.000051676 0.000004740 -0.000001354 0.000058800 0.000006020 0.000090398 -0.000023769 0.000011818 -0.000199577 -0.000143567 -0.000028609 0.000145632 -0.000018435 0.000003269 -0.000099194 0.000057551 0.000021622 -0.000000633 -0.000011461 -0.000058945 0.000035313 0.000072276 -0.000014363 -0.000068512 -0.000044176 -0.000011436 0.000091834 -0.000083655 0.000006783 -0.000008083 0.000013791 -0.000004208 0.000005171 0.000033501 0.000026242 0.000027854 -0.000021033 0.000033316 0.000022887 0.000043469 0.000020202 -0.000001346 0.000017719 -0.000019011 0.000008699 -0.000001248 -0.000002637 0.000006654 -0.000001441 0.000005197 130.0804 AuxInfo=1/0/N:7,5,8,9,4,6,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s5;s4;s3s4;s3s6;s1s2s6;s5;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000256208 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:7,5,8,9,4,6,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s5;s4;s3s4;s3s6;s1s2s6;s5;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24072.inp" -scrdir="/scratch/" chk=000256208-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000189 0.000058 0.024355 0.007001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.945538e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.2667556709 114 268 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:7,5,8,9,4,6,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s5;s4;s3s4;s3s6;s1s2s6;s5;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.323148 0.000000 4.149690 4.877216 0.000000 4.850376 4.318525 2.469204 0.000000 3.707434 2.905491 2.838375 1.414635 0.000000 2.402486 2.440837 2.440584 2.448255 1.416077 0.000000 6.236065 5.319130 3.842396 1.514855 2.561848 3.852657 0.000000 4.956184 5.075715 1.367252 1.420948 2.414622 2.757169 2.559446 0.000000 2.788052 3.714917 1.362255 2.802752 2.441606 1.420036 4.316658 2.332642 0.000000 1.401536 1.254822 3.806164 3.799081 2.497580 1.487007 5.059075 4.244168 2.548643 0.000000 4.056744 2.577689 3.934038 2.195180 1.096080 2.168974 2.809093 3.428222 3.431262 2.680894 0.000000 6.520577 5.390241 4.491774 2.174604 2.895385 4.224171 1.105759 3.285839 4.839415 5.283465 2.886632 0.000000 7.024509 6.325878 4.028230 2.174382 3.473361 4.622600 1.103360 2.661053 4.802218 5.946032 3.874393 1.785160 0.000000 6.513265 5.371561 4.503790 2.175367 2.883573 4.218278 1.105548 3.299276 4.843520 5.271805 2.862785 1.779203 1.785828 0.000000 6.012270 6.161101 2.088499 2.186252 3.419204 3.853862 2.777036 1.097361 3.304785 5.340839 4.356482 3.536697 2.416892 3.556999 0.000000 2.452522 4.045026 2.097263 3.896124 3.439633 2.188665 5.409579 3.312748 1.093599 2.791653 4.342984 5.915438 5.866391 5.920243 4.178988 0.000000 0.994784 2.390862 5.141589 5.689988 4.448540 3.258869 7.008671 5.906399 3.779397 1.964639 4.606400 7.226498 7.858733 7.216394 6.975082 3.414734 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:7,5,8,9,4,6,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s5;s4;s3s4;s3s6;s1s2s6;s5;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; 2.5946064 0.9218574 0.6831215 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= 2775 NPrTT= 14427 LenC2= 2640 LenP2D= 9684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.66D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.369266570382 -475.312944351934 0.056322218448 -475.463610755494 -0.150666403560 -475.465836811375 -0.002226055881 -475.548878664354 -0.083041852979 -475.554586603945 -0.005707939591 -475.554821697399 -0.000235093454 -475.554977005774 -0.000155308375 -475.554982360768 -0.000005354994 -475.554953307112 0.000029053656 -475.554952598709 0.000000708402 -475.554953487876 -0.000000889167 -475.554953478241 0.000000009635 -475.554953503538 -0.000000025297 -475.554953504297 -0.000000000759 -475.554953504331 -0.000000000034 -475.554953504340 -0.000000000009 -475.554953504336 0.000000000003 -475.554953504 18 4.733574873076e+02 -2.075094133997e+03 6.439149375140e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22504789. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22497515. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 2.36D+02 7.72D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 1.08D+02 1.88D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 6.06D-01 1.11D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 3.13D-04 2.06D-03. 39 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 6.45D-08 3.95D-05. 8 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 5.13D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 1.09D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 253 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.568 0.063 95.053 -0.012 0.000 40.686 219.289 -10.406 219.831 -0.010 0.026 60.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT367.600S 2018-02-24T18:28:55.000+01:00 -18.82057 -18.77585 -14.01255 -10.05008 -9.95084 -9.95032 -9.94539 -9.94267 -9.93737 -9.91094 -1.02633 -0.94548 -0.87908 -0.76179 -0.73410 -0.64929 -0.62750 -0.57282 -0.55206 -0.48523 -0.46677 -0.44624 -0.41804 -0.41295 -0.39284 -0.39221 -0.36998 -0.35823 -0.35220 -0.34886 -0.33825 -0.28775 -0.26884 -0.24837 -0.24739 -0.21187 -0.10503 -0.07124 -0.01441 0.03088 0.08048 0.08622 0.09041 0.12836 0.13567 0.14008 0.14952 0.15323 0.16452 0.18248 0.19400 0.21485 0.22603 0.23961 0.25305 0.25461 0.26975 0.28288 0.29888 0.30315 0.33404 0.33478 0.36087 0.37579 0.38021 0.38802 0.38862 0.40455 0.42691 0.43420 0.43714 0.44726 0.45764 0.53416 0.57494 0.58655 0.60211 0.61621 0.62005 0.64377 0.65464 0.66974 0.72696 0.76031 0.78023 0.81478 0.82330 0.85144 0.88540 0.93166 0.94372 0.97475 0.99650 1.04863 1.05039 1.08990 1.12266 1.20838 1.24315 1.27921 1.31622 1.46082 1.56867 1.71309 22.26932 22.45411 22.54290 22.58740 22.61520 22.64007 22.72023 31.50708 41.44901 41.53307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.430124 -0.248563 0.006490 0.433471 -0.377776 0.257757 -0.795113 -0.469819 -0.409932 0.120432 0.281454 0.240477 0.228064 0.240045 0.251792 0.284303 0.387042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.043082 -0.248563 0.006490 0.433471 -0.096322 0.257757 -0.086527 -0.218027 -0.125629 0.120432 0.00000 -3.64595570e-01 -4.94531016e-01 2.12901514e-03 1.22567930e+02 6.30519820e-02 9.50528098e+01 -1.16505216e-02 -3.98778044e-04 4.06858624e+01 -8.8719 -7.0689 -0.0007 0.0005 0.0005 7.3663 50.2772 61.3255 150.2982 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 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 50.2730 61.3215 150.2973 171.0949 205.4188 317.0251 372.7928 418.4223 454.9038 477.1428 540.4713 598.3957 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