Gaussian 09 GINC-KIMIK2159 CBGUSER 000011907 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:8,7,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26479.inp" -scrdir="/scratch/" chk=000011907.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 12 12 12 12 12 12 12 1 1 1 1 1 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 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 3 14 9 4 5 6 9 7 10 8 11 8 12 13 1.3637 0.9725 1.1598 1.3949 1.395 1.395 1.431 1.3948 1.0867 1.3949 1.0875 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 109.1406 121.2298 118.7744 119.9958 119.9961 120.86 119.1438 120.007 120.8329 119.1601 119.9996 120.9266 119.0738 119.9955 120.012 119.9925 120.006 120.0024 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 2 2 9 9 4 4 1 1 -1 -2 179.9989 estimate D2E/DX2|estimate D2E/DX2 180.0011 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 14 14 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 12 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 13 179.9941 -0.0009 -179.995 0.0145 0.0 -179.9905 179.9951 -0.0001 0.0 -179.9952 0.0 179.9986 179.9907 -0.0107 0.0 179.9987 179.9953 -0.0061 0.0 179.9939 -179.9986 -0.0047 0.0 -179.9939 -179.9987 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2020 LenP2D= 7711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 7.26D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01679 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02172 0.07618 0.14959 0.16000 0.16002 0.16018 0.17215 0.21433 0.22289 0.23137 0.24866 0.25632 0.35077 0.35223 0.35262 0.35311 0.39174 0.41742 0.42513 0.44551 0.46470 0.46966 0.47706 0.52627 0.54560 1.24576 RFO step: Lambda=-1.10417281D-05 EMin= 1.67924976D-02 1 2 3 0.00197691 0.00000283 0.00000000 0.00000308 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.63339 1.86983 2.26143 2.69394 2.67333 2.68656 2.71522 2.66445 2.07402 2.66120 2.06851 2.67624 2.06947 2.06734 1.94160 2.03539 2.14936 2.09844 2.07786 2.10536 2.09996 2.09185 2.09248 2.09886 2.10696 2.06970 2.10653 2.10361 2.08285 2.09672 2.08765 2.09437 2.10117 3.17021 3.14159 -3.14159 -0.00001 3.14159 -0.00001 0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14158 -0.00001 3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00169 0.00025 -0.00158 0.00028 0.00012 0.00032 -0.00026 0.00076 -0.00016 0.00043 -0.00014 -0.00074 -0.00003 -0.00004 0.00113 0.00058 -0.00030 -0.00028 -0.00005 -0.00010 0.00015 0.00025 0.00003 -0.00028 0.00012 0.00005 -0.00017 -0.00007 0.00020 -0.00014 0.00002 0.00017 -0.00019 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00046 -0.00089 -0.00079 0.00171 0.00023 0.00098 0.00059 0.00012 0.00084 -0.00023 0.00016 -0.00003 0.00008 0.00288 0.00241 -0.00102 -0.00138 0.00082 -0.00015 -0.00067 0.00120 0.00035 -0.00155 0.00023 0.00150 -0.00173 -0.00069 0.00086 -0.00016 -0.00017 0.00025 -0.00008 -0.00332 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00280 0.00082 -0.00022 0.00128 -0.00158 0.00030 -0.00157 0.00071 -0.00054 -0.00013 -0.00013 -0.00161 -0.00006 -0.00020 0.00288 -0.00043 -0.00010 0.00053 -0.00092 -0.00031 0.00123 -0.00028 -0.00003 0.00031 0.00021 -0.00115 0.00094 0.00032 0.00022 -0.00054 0.00013 0.00072 -0.00085 -0.00048 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00265 0.00036 -0.00112 0.00050 0.00013 0.00053 -0.00059 0.00130 -0.00042 0.00070 -0.00036 -0.00145 -0.00009 -0.00012 0.00576 0.00197 -0.00112 -0.00085 -0.00010 -0.00046 0.00056 0.00092 0.00032 -0.00124 0.00044 0.00034 -0.00079 -0.00037 0.00107 -0.00071 -0.00004 0.00097 -0.00093 -0.00380 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 2.63604 1.87019 2.26031 2.69444 2.67346 2.68709 2.71463 2.66575 2.07360 2.66190 2.06816 2.67479 2.06937 2.06721 1.94736 2.03737 2.14824 2.09758 2.07776 2.10490 2.10052 2.09277 2.09280 2.09761 2.10741 2.07004 2.10574 2.10324 2.08393 2.09602 2.08760 2.09534 2.10024 3.16641 3.14161 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001690 0.000389 0.008163 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.003532e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 3 14 9 4 5 6 9 7 10 8 11 8 12 13 1.3935 0.9895 1.1967 1.4256 1.4147 1.4217 1.4368 1.41 1.0975 1.4082 1.0946 1.4162 1.0951 1.094 -DE/DX = 0.0017|-DE/DX = 0.0002|-DE/DX = -0.0016|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0007|-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 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 111.2456 116.6194 123.149 120.2316 119.0528 120.6281 120.3191 119.8542 119.8901 120.2556 120.7201 118.5849 120.6951 120.5279 119.3388 120.1333 119.6134 119.9985 120.3881 -DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 A20 2 9 4 1 -1 181.6398 -DE/DX|=|-0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 14 14 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 180.0002 -0.0004 180.0 -0.0008 0.0006 179.9998 180.0002 0.0 -0.0005 179.9993 -0.0004 -180.0002 -179.9996 0.0006 0.0001 179.9997 -179.9997 -0.0001 0.0 180.0004 179.9998 0.0002 0.0002 179.9998 -179.9994 -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 0 114.081 AuxInfo=1/0/N:8,7,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;; 0.000000 3.590240 0.000000 1.363701 3.516416 0.000000 2.403747 2.590754 1.394917 0.000000 2.374288 4.846075 1.395021 2.416106 0.000000 3.670611 3.489716 2.416072 1.394976 2.789745 0.000000 3.651363 5.380559 2.416173 2.789956 1.394837 2.416079 0.000000 4.153301 4.826687 2.789813 2.416129 2.415865 1.394935 1.394828 0.000000 2.836641 1.159797 2.457879 1.430957 3.731611 2.436773 4.220807 3.717704 0.000000 2.621573 5.675320 2.163557 3.406443 1.086701 3.876362 2.145603 3.394944 4.617934 0.000000 4.563723 3.479753 3.407758 2.165150 3.877123 1.087482 3.395239 2.145404 2.669635 4.963668 0.000000 4.525902 6.466613 3.400459 3.876035 2.154203 3.400231 1.086079 2.153987 5.306874 2.467586 4.289425 0.000000 5.239395 5.635862 3.875928 3.400398 3.400076 2.154220 2.154007 1.086116 4.589147 4.289499 2.466499 2.480663 0.000000 0.972535 4.559807 1.917087 3.201029 2.373640 4.333156 3.763458 4.553456 3.796252 2.190090 5.309545 4.460854 5.620033 0.000000 2.9282532 1.5240642 1.0023647 -9.93319 -9.93179 -9.92958 -9.92094 -1.01742 -0.84872 -0.81395 -0.72837 -0.70422 -0.60467 -0.59893 -0.53358 -0.50313 -0.45448 -0.43977 -0.41665 -0.40117 -0.36952 -0.34689 -0.33300 -0.32478 -0.31470 -0.30042 -0.29432 -0.25082 -0.22321 -0.07937 -0.05004 -0.00062 0.02223 0.03282 0.07705 0.11254 0.11788 0.11931 0.13045 0.15322 0.16956 0.20597 0.22293 0.24453 0.25954 0.26078 0.27120 0.28848 0.30743 0.31068 0.34913 0.35230 0.36281 0.36757 0.37633 0.38559 0.38813 0.40576 0.42357 0.42365 0.44418 0.46304 0.48580 0.48584 0.53766 0.60532 0.60698 0.60710 0.62360 0.67439 0.70809 0.72561 0.72914 0.73374 0.84284 0.89556 0.90404 0.92198 0.94449 0.98474 1.02036 1.08414 1.10710 1.11547 1.18312 1.25277 1.35698 1.43465 1.70390 22.23428 22.50025 22.55173 22.61078 22.64943 22.66846 22.77034 31.50299 41.49941 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 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 -18.81705 -14.00701 -9.99679 -9.95412 -9.94097 -9.93319 -9.93179 -9.92958 -9.92094 -1.01742 -0.84872 -0.81395 -0.72837 -0.70422 -0.60467 -0.59893 -0.53358 -0.50313 -0.45448 -0.43977 -0.41665 -0.40117 -0.36952 -0.34689 -0.33300 -0.32478 -0.31470 -0.30042 -0.29432 -0.25082 -0.22321 -0.07937 -0.05004 -0.00062 0.02223 0.03282 0.07705 0.11254 0.11788 0.11931 0.13045 0.15322 0.16956 0.20597 0.22293 0.24453 0.25954 0.26078 0.27120 0.28848 0.30743 0.31068 0.34913 0.35230 0.36281 0.36757 0.37633 0.38559 0.38813 0.40576 0.42357 0.42365 0.44418 0.46304 0.48580 0.48584 0.53766 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-0.08346 -0.02237 -0.03706 -0.01079 0.01442 -0.01066 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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13224 0.85948 0.94888 0.88098 1.18831 0.98467 1.30902 0.39015 0.18439 0.51018 1.16036 0.82966 0.94743 0.74372 1.08806 0.81850 0.83205 0.15345 0.20712 0.21630 1.17437 0.81386 0.77815 0.29273 0.91712 0.84021 0.80986 0.03173 -0.03832 0.18149 1.17419 0.81402 0.75272 0.36591 0.87854 0.93447 0.86509 -0.06234 -0.21909 0.22685 1.17428 0.81414 0.74766 0.51500 0.90829 0.94018 0.81316 0.04048 0.19030 0.27289 1.17438 0.81400 0.75753 0.54131 0.93348 0.94107 0.74747 0.06683 0.14273 0.22414 1.17441 0.81412 0.76069 0.50003 0.95349 0.92040 0.74211 0.14204 -0.03357 0.22567 1.17434 0.81418 0.75340 0.50634 0.92374 0.93707 0.77721 0.02013 0.09249 0.24223 1.17453 0.81364 0.78287 0.28794 0.96225 0.80277 0.80372 0.14958 0.25078 0.20054 0.51721 0.25385 0.51594 0.21763 0.51884 0.24025 0.51833 0.23766 0.49117 0.14415 -5.9415 -1.2396 0.0003 6.0694 -61.2656 -39.4165 -54.1305 1.5862 0.0006 0.0006 -9.6614 12.1877 -2.5263 1.5862 0.0006 0.0006 -61.8570 -18.0066 0.0001 -11.5182 -4.0408 0.0010 7.7518 -0.8801 0.0022 0.0002 -1037.0206 -350.8159 -56.4634 -31.0804 0.0089 15.1728 0.0000 -0.0044 -0.0018 -228.6157 -172.4645 -95.8758 0.0027 -0.0027 1.2315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,7,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;; 0.000000 3.564717 0.000000 1.393527 3.588172 0.000000 2.398830 2.633264 1.425571 0.000000 2.469647 4.935174 1.414664 2.462586 0.000000 3.701700 3.556756 2.453928 1.421666 2.828306 0.000000 3.741142 5.467392 2.444403 2.834321 1.409965 2.441273 0.000000 4.225675 4.908587 2.833561 2.459627 2.454023 1.408245 1.416207 0.000000 2.781988 1.196697 2.486729 1.436834 3.779031 2.479516 4.271149 3.771387 0.000000 2.732096 5.763406 2.180207 3.456227 1.097525 3.925829 2.179903 3.448886 4.663995 0.000000 4.566758 3.506638 3.439455 2.169893 3.922822 1.094611 3.439706 2.180615 2.685277 5.020343 0.000000 4.631712 6.562505 3.433046 3.929423 2.168038 3.435186 1.095116 2.182218 5.366255 2.499548 4.349109 0.000000 5.319518 5.720326 3.927548 3.449264 3.445497 2.172670 2.184011 1.093987 4.650133 4.353035 2.513986 2.519371 0.000000 0.989472 4.540044 1.979969 3.246763 2.539217 4.429397 3.937448 4.706483 3.768015 2.377325 5.378707 4.656456 5.786734 0.000000 2.8951642 1.4693812 0.9746948 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2018 LenP2D= 7671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 7.81D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -399.036975253969 -399.046717798749 -0.009742544780 -399.117544901415 -0.070827102666 -398.925588884385 0.191956017030 -399.154039274185 -0.228450389799 -399.168097140758 -0.014057866573 -399.168325168181 -0.000228027423 -399.168346108163 -0.000020939982 -399.168349284689 -0.000003176526 -399.168360453115 -0.000011168425 -399.168359931935 0.000000521179 -399.168360567716 -0.000000635781 -399.168360568428 -0.000000000712 -399.168360576424 -0.000000007996 -399.168360576819 -0.000000000395 -399.168360576847 -0.000000000028 -399.168360576849 -0.000000000001 -399.168360577 17 3.977527859931e+02 -1.695667366685e+03 5.161060941954e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13731310. IVT= 50378 IEndB= 50378 NGot= 2818572288 MDV= 2805768136 LenX= 2805768136 LenY= 2805757695 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33755739e+00 -4.87700243e-01 1.01090329e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.028355901 -0.004238187 -0.000001045 0.078754890 0.007682997 -0.000006832 -0.015152829 -0.007082518 0.000007491 0.026632430 0.004646997 -0.000012783 -0.013909539 0.001705350 0.000002329 -0.008838404 0.014361930 0.000002465 -0.009451351 -0.003983480 -0.000005186 -0.004916726 0.013712838 0.000007857 -0.070911108 -0.009989185 0.000013123 -0.001894146 -0.007603823 -0.000002991 0.005101821 0.002221282 -0.000001021 -0.005977394 -0.000932350 0.000001540 -0.002822101 0.004800132 -0.000004088 -0.004971443 -0.015301984 -0.000000859 0.078754890 0.018541599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -399.176310317447 -399.176478407092 -0.000168089645 -399.176432105777 0.000046301315 -399.176507190684 -0.000075084907 -399.176514153401 -0.000006962716 -399.176514600750 -0.000000447349 -399.176519593117 -0.000004992367 -399.176519636496 -0.000000043379 -399.176519627614 0.000000008881 -399.176519655615 -0.000000028001 -399.176519657234 -0.000000001619 -399.176519657495 -0.000000000261 -399.176519657507 -0.000000000011 -399.176519657510 -0.000000000004 -399.176519658 14 3.971619756930e+02 -1.684038030785e+03 5.106989738187e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13730978. IVT= 50378 IEndB= 50378 NGot= 2818572288 MDV= 2805768136 LenX= 2805768136 LenY= 2805757695 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-1.21063 -0.00007 0.42105 0.00000 -0.51422 1.06339 0.96895 0.00012 0.76235 0.63857 0.28629 -0.00003 -0.10287 -2.10417 0.00206 -2.30642 0.63366 1.33751 -0.78974 1.26766 -0.00012 -0.90758 0.74344 -0.42811 -0.68453 0.78670 -0.63283 0.08781 0.67211 -1.28690 -1.89867 -0.14570 2.71684 1.73775 -0.56585 2.75308 -0.51761 -0.05198 -0.11707 0.07548 -0.05823 -0.03112 0.01082 0.05175 0.02833 -0.03324 0.00037 -0.00005 0.00023 -0.00019 -0.00005 -0.00002 0.00004 0.00011 0.00008 0.12660 -0.01855 -0.04334 -0.03166 0.07413 -0.01388 -0.14920 -0.12884 -0.10814 -0.00530 -0.07091 0.02948 0.00000 0.08727 -0.00600 -0.12026 0.00000 0.00000 -0.02138 -0.00255 0.00000 0.00000 0.00000 0.00000 0.05496 0.16780 0.00000 0.01528 0.00000 0.01638 -0.02471 0.05762 0.04594 -0.06553 -0.04360 0.06136 -0.00001 0.10494 0.03640 -0.03052 0.00000 0.02028 0.00000 0.02254 0.00413 -0.03400 0.00000 0.10588 0.00000 0.06313 -0.03884 0.00532 0.00000 0.01935 -0.09373 -0.05023 0.00000 -0.14888 0.09516 0.00013 -0.14644 -0.14276 0.16609 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0.35337 -0.01359 -0.01471 0.03329 -0.08490 -0.02517 -0.03074 -0.01413 0.01262 -0.00479 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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13231 0.85942 0.95080 0.89521 1.16847 0.97800 1.30969 0.39857 0.19393 0.51629 1.16045 0.82962 0.95383 0.76595 1.06145 0.81206 0.82612 0.16173 0.22108 0.23005 1.17446 0.81390 0.77590 0.34466 0.90202 0.82202 0.80049 0.03014 -0.01887 0.19162 1.17425 0.81406 0.75139 0.39727 0.86926 0.92208 0.85393 -0.07130 -0.22030 0.23419 1.17432 0.81418 0.74690 0.52269 0.89469 0.93495 0.80718 0.03684 0.16522 0.27388 1.17442 0.81402 0.75777 0.55479 0.92505 0.93056 0.74193 0.06893 0.14018 0.22830 1.17444 0.81416 0.76052 0.51609 0.94612 0.90928 0.73853 0.13637 -0.03836 0.23126 1.17438 0.81421 0.75320 0.52011 0.91472 0.92922 0.77298 0.02362 0.09052 0.24572 1.17458 0.81371 0.78585 0.31370 0.95022 0.78863 0.79120 0.13087 0.25405 0.20664 0.51189 0.25994 0.51291 0.22659 0.51455 0.24970 0.51414 0.24595 0.48192 0.15283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C H H H H H -0.402705 -0.022345 0.163661 0.275165 -0.370869 -0.335952 -0.188409 -0.238682 -0.209446 0.228168 0.260501 0.235754 0.239910 0.365249 0.00000 -2.33431886e+00 -5.42276072e-01 -7.10656942e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9332 -1.3783 -0.0002 6.0912 -61.4386 -38.5584 -54.6635 1.1242 -0.0003 0.0003 -9.8851 12.9951 -3.1100 1.1242 -0.0003 0.0003 -63.9347 -21.8349 -0.0029 -9.9816 -3.4663 -0.0034 7.9109 -0.9280 -0.0014 -0.0004 -1071.4924 -343.7130 -57.6101 -25.8469 -0.0143 13.1617 -0.0013 -0.0104 -0.0044 -234.2231 -179.5648 -97.8981 -0.0019 -0.0031 2.8926 0 -399.1765197 4.127E-9 5.117E-4 -7.3493293,9.6615413,-2.3122121,0.8357996,-0.0001936,0.0002032 C01 [X(C7H5N1O1)] -2.3343189 -0.5422761 -0.0000711 @ 0.000019260 -0.001278305 0.000000244 -0.001568384 -0.000248369 -0.000000251 -0.000093306 0.001333747 -0.000001228 0.000345856 0.000217446 0.000001320 0.000598320 -0.000608529 0.000000069 0.000334169 0.000150185 -0.000000271 -0.000401010 0.000990328 -0.000000304 -0.000603187 -0.000423115 -0.000000374 0.001311868 0.000238191 0.000000076 -0.000055590 0.000205642 0.000000196 -0.000162790 -0.000078172 0.000000035 0.000018192 0.000161538 0.000000267 -0.000125478 -0.000131764 0.000000190 0.000382080 -0.000528823 0.000000032 114.081 AuxInfo=1/0/N:8,7,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000011907 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H5NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,7,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20694.inp" -scrdir="/scratch/" chk=000011907-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 000011907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 12 12 12 12 12 12 12 1 1 1 1 1 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 0 2 0 0 0 0 0 0 0 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 (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| 0.001574 0.000515 0.007775 0.002291 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.093896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 377.0005927867 100 236 100 31 31 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,7,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;; 0.000000 3.564717 0.000000 1.393527 3.588171 0.000000 2.398830 2.633264 1.425571 0.000000 2.469647 4.935173 1.414664 2.462586 0.000000 3.701700 3.556756 2.453928 1.421665 2.828305 0.000000 3.741142 5.467391 2.444403 2.834320 1.409965 2.441272 0.000000 4.225674 4.908587 2.833561 2.459626 2.454023 1.408246 1.416206 0.000000 2.781988 1.196696 2.486729 1.436835 3.779031 2.479516 4.271148 3.771388 0.000000 2.732097 5.763407 2.180208 3.456227 1.097525 3.925830 2.179903 3.448886 4.663996 0.000000 4.566758 3.506638 3.439456 2.169893 3.922822 1.094611 3.439706 2.180616 2.685277 5.020344 0.000000 4.631712 6.562505 3.433047 3.929422 2.168038 3.435185 1.095116 2.182217 5.366255 2.499548 4.349108 0.000000 5.319518 5.720326 3.927548 3.449264 3.445497 2.172670 2.184011 1.093987 4.650133 4.353035 2.513986 2.519370 0.000000 0.989472 4.540044 1.979969 3.246763 2.539217 4.429397 3.937448 4.706483 3.768015 2.377326 5.378708 4.656456 5.786734 0.000000 C7H5NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,7,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;; 2.8951649 1.4693814 0.9746950 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= 2080 NPrTT= 10935 LenC2= 2018 LenP2D= 7671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 7.81D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 100 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -399.054354342387 -399.050675033066 0.003679309321 -399.119972998443 -0.069297965377 -398.943911675821 0.176061322622 -399.164598835955 -0.220687160134 -399.176189328382 -0.011590492427 -399.176440644324 -0.000251315942 -399.176466663710 -0.000026019386 -399.176471292708 -0.000004628999 -399.176518515208 -0.000047222500 -399.176517720049 0.000000795158 -399.176518679325 -0.000000959275 -399.176518671912 0.000000007413 -399.176518687459 -0.000000015547 -399.176518687886 -0.000000000427 -399.176518687932 -0.000000000046 -399.176518687934 -0.000000000002 -399.176518687936 -0.000000000002 -399.176518688 18 3.971620126873e+02 -1.684038167236e+03 5.106990430738e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13730542. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13722651. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.75D-15 2.22D-09 XBig12= 3.25D+02 9.75D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.75D-15 2.22D-09 XBig12= 1.44D+02 4.02D+00. 42 vectors produced by pass 2 Test12= 4.75D-15 2.22D-09 XBig12= 1.22D+00 2.13D-01. 42 vectors produced by pass 3 Test12= 4.75D-15 2.22D-09 XBig12= 7.37D-04 6.49D-03. 33 vectors produced by pass 4 Test12= 4.75D-15 2.22D-09 XBig12= 1.78D-07 1.04D-04. 8 vectors produced by pass 5 Test12= 4.75D-15 2.22D-09 XBig12= 2.00D-11 7.18D-07. 2 vectors produced by pass 6 Test12= 4.75D-15 2.22D-09 XBig12= 2.03D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 211 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.034 -2.315 88.777 -0.002 0.001 32.904 270.510 -4.577 180.914 -0.005 0.003 46.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT266S 2017-04-17T02:14:41.000+02:00 -18.81901 -14.01286 -10.00183 -9.95852 -9.94732 -9.93799 -9.93776 -9.93623 -9.92723 -1.00126 -0.83438 -0.80350 -0.72214 -0.70050 -0.60105 -0.59397 -0.52577 -0.50166 -0.44851 -0.43559 -0.41353 -0.39171 -0.36890 -0.34650 -0.32702 -0.32554 -0.31006 -0.29787 -0.29212 -0.24792 -0.22259 -0.08570 -0.05435 -0.01328 0.01532 0.02269 0.07179 0.10639 0.10972 0.11580 0.12651 0.14412 0.15475 0.19831 0.21592 0.24695 0.24954 0.25485 0.26341 0.29013 0.30512 0.31217 0.34123 0.34898 0.36195 0.36244 0.37523 0.37669 0.38868 0.40127 0.41602 0.42278 0.42967 0.45532 0.47933 0.48422 0.52237 0.58701 0.60020 0.60041 0.60731 0.66045 0.69647 0.71212 0.72505 0.72883 0.82686 0.85354 0.89611 0.91581 0.94388 0.97037 1.01382 1.08397 1.10548 1.11745 1.16939 1.24459 1.34973 1.42553 1.69328 22.23103 22.49376 22.54350 22.59309 22.63587 22.65547 22.74339 31.48764 41.49229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C H H H H H -0.402707 -0.022356 0.163657 0.275208 -0.370854 -0.336005 -0.188417 -0.238677 -0.209441 0.228172 0.260506 0.235760 0.239905 0.365249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.037458 -0.022356 0.163657 0.275208 -0.142682 -0.075498 0.047342 0.001228 -0.209441 0.00000 -2.30339091e+00 6.61398530e-01 7.13743021e-05 1.21034112e+02 -2.31458897e+00 8.87772683e+01 -1.98932765e-03 1.16930404e-03 3.29042118e+01 -16.0651 -0.0004 0.0004 0.0007 5.4327 5.6795 125.9195 145.0183 226.8165 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 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 125.8998 145.0063 226.8036 353.8532 372.4515 389.0155 453.3257 490.1208 542.3575 575.6131 588.2692 716.1066 741.2015 760.7925 825.6009 854.6989 948.7914 984.1895 1035.4263 1075.4616 1155.2545 1175.9931 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