Gaussian 09 GINC-KIMIK2035 CBGUSER 000137000 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 145.51400639999997 0 1 AuxInfo=1/0/N:5,6,9,4,8,7,1,3,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFC3C3C3C3C3C3HHH/rB:;;s1;s4;s4;s2s6;s3s5;s7s8;s5;s6;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29508.inp" -scrdir="/scratch/" chk=000137000.chk nprocshared=4 mem=7GB #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 000137000 1 2 3 4 5 6 7 8 9 10 11 12 35 19 19 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 5 6 6 7 8 9 4 7 8 5 6 8 10 7 11 9 9 12 1.7209 1.3396 1.3396 1.3949 1.395 1.3949 1.087 1.3949 1.0868 1.395 1.3948 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 4 4 8 4 4 7 2 2 6 3 3 5 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 8 10 10 7 11 11 6 9 9 5 9 9 8 12 12 119.998 120.0043 119.9977 120.0072 120.825 119.1678 119.9909 120.8285 119.1806 120.0006 119.9937 120.0057 120.006 119.9984 119.9956 120.0028 119.9952 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 1 1 5 5 4 4 10 10 4 4 11 11 2 2 6 6 3 3 5 5 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 8 10 8 10 7 11 7 11 3 9 3 9 2 9 2 9 8 12 8 12 7 12 7 12 -179.9953 -0.011 0.0095 179.9938 180.0 0.0 -0.0047 179.9953 179.9953 -0.0095 0.0107 -179.994 180.0 0.0 0.0 180.0 180.0 0.0061 0.0 -179.9939 180.0 -0.0061 0.0047 179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 12 12 12 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= 10637 LenC2= 1938 LenP2D= 7133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.50D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.15998 0.16000 0.16000 0.17512 0.23532 0.23634 0.25000 0.25000 0.25008 0.30151 0.35171 0.35246 0.35811 0.42425 0.42556 0.46469 0.46480 0.46503 0.48488 0.52714 0.57299 RFO step: Lambda=-2.60027303D-05 EMin= 2.15544214D-02 1 2 3 0.00137736 0.00000117 0.00000000 0.00000085 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.42476 2.64572 2.64571 2.66507 2.66508 2.66021 2.06635 2.66019 2.06639 2.65805 2.65806 2.06648 2.07267 2.07263 2.13789 2.04220 2.13272 2.10826 2.04222 2.13271 2.10826 2.06152 2.06287 2.15880 2.06149 2.06289 2.15880 2.02646 2.12834 2.12838 3.14155 0.00007 -0.00009 -3.14157 -3.14159 -0.00001 0.00004 -3.14156 -3.14155 0.00009 -0.00007 3.14157 3.14159 0.00000 0.00001 -3.14158 -3.14159 -0.00003 0.00000 3.14156 3.14159 0.00003 -0.00005 3.14158 0.00066 0.00160 0.00161 -0.00125 -0.00125 -0.00074 -0.00103 -0.00073 -0.00104 -0.00084 -0.00085 -0.00104 -0.00027 -0.00027 0.00054 -0.00020 0.00020 0.00001 -0.00021 0.00020 0.00001 0.00011 0.00007 -0.00018 0.00012 0.00007 -0.00018 0.00023 -0.00011 -0.00012 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 0.00450 0.00323 0.00323 -0.00019 -0.00020 -0.00032 -0.00016 -0.00032 -0.00015 -0.00012 -0.00011 -0.00023 -0.00109 -0.00110 0.00219 -0.00222 0.00112 0.00110 -0.00222 0.00112 0.00109 -0.00129 -0.00101 0.00230 -0.00129 -0.00101 0.00230 -0.00235 0.00118 0.00117 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00021 0.00138 0.00139 -0.00236 -0.00236 -0.00109 -0.00282 -0.00107 -0.00286 -0.00152 -0.00154 -0.00275 -0.00042 -0.00040 0.00082 0.00034 0.00042 -0.00075 0.00032 0.00043 -0.00074 0.00120 0.00077 -0.00197 0.00122 0.00076 -0.00198 0.00248 -0.00123 -0.00125 0.00006 -0.00007 0.00011 -0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00005 -0.00011 0.00007 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00004 0.00006 0.00003 0.00470 0.00461 0.00462 -0.00255 -0.00255 -0.00141 -0.00298 -0.00139 -0.00301 -0.00164 -0.00166 -0.00298 -0.00151 -0.00149 0.00301 -0.00189 0.00154 0.00035 -0.00190 0.00155 0.00035 -0.00009 -0.00023 0.00033 -0.00007 -0.00025 0.00032 0.00013 -0.00005 -0.00008 0.00005 -0.00005 0.00010 -0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00010 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00005 0.00003 3.42946 2.65033 2.65032 2.66252 2.66252 2.65880 2.06337 2.65880 2.06338 2.65641 2.65641 2.06350 2.07115 2.07114 2.14089 2.04031 2.13426 2.10861 2.04032 2.13426 2.10861 2.06142 2.06263 2.15913 2.06142 2.06264 2.15913 2.02659 2.12829 2.12830 -3.14159 0.00001 0.00001 -3.14157 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00001 -0.00001 3.14157 -3.14159 -0.00001 0.00001 3.14159 3.14158 -0.00002 0.00001 3.14159 3.14158 0.00000 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001607 0.000531 0.005451 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.073796e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 5 6 6 7 8 9 4 7 8 5 6 8 10 7 11 9 9 12 1.8123 1.4001 1.4 1.4103 1.4103 1.4077 1.0935 1.4077 1.0935 1.4066 1.4066 1.0935 -DE/DX = 0.0007|-DE/DX = 0.0016|-DE/DX = 0.0016|-DE/DX = -0.0013|-DE/DX = -0.0013|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 5 4 4 8 4 4 7 2 2 6 3 3 5 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 8 10 10 7 11 11 6 9 9 5 9 9 8 12 12 118.755 118.7531 122.492 117.0094 122.1961 120.7946 117.0103 122.1951 120.7946 118.1162 118.1937 123.6901 118.1146 118.195 123.6904 116.1078 121.945 121.9471 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 6 6 1 1 5 5 4 4 10 10 4 4 11 11 2 2 6 6 3 3 5 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 8 10 8 10 7 11 7 11 3 9 3 9 2 9 2 9 8 12 8 12 7 12 7 -180.0026 0.0038 -0.0049 -179.9986 -180.0 -0.0003 0.0024 180.002 -179.9975 0.0051 -0.0038 179.9988 -180.0 0.0003 0.0003 180.0006 180.0001 -0.0018 -0.0002 179.9979 180.0 0.0019 -0.0026 -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 0 145.51400639999997 AuxInfo=1/0/N:5,6,9,4,8,7,1,3,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFC3C3C3C3C3C3HHH/rB:;;s1;s4;s4;s2s6;s3s5;s7s8;s5;s6;s9;/rC:;;;;;;;;;;;; 0.000000 5.070220 0.000000 5.070143 4.736100 0.000000 1.720900 3.638336 3.638466 0.000000 2.703273 4.129230 2.368371 1.394922 0.000000 2.703406 2.368294 4.129557 1.394982 2.416100 0.000000 4.000056 1.339576 3.638298 2.415998 2.789654 1.394900 0.000000 4.000075 3.638212 1.339589 2.416145 1.394900 2.789967 2.416000 0.000000 4.510700 2.368263 2.368156 2.789800 2.415862 2.416158 1.394959 1.394759 0.000000 2.866932 5.216137 2.603141 2.163632 1.086997 3.406670 3.876569 2.145986 3.395258 0.000000 2.867138 2.603182 5.216300 2.163586 3.406529 1.086833 2.145988 3.876719 3.395467 4.314200 0.000000 5.596500 2.616688 2.616704 3.875600 3.399858 3.400055 2.153903 2.153796 1.085800 4.289651 4.289767 0.000000 1.7277929 1.0801377 0.6646369 -9.98873 -9.93488 -9.93486 -9.93414 -9.20865 -7.03424 -7.02046 -7.01977 -1.15968 -1.15915 -0.85477 -0.80038 -0.71521 -0.70070 -0.59390 -0.58659 -0.52225 -0.49635 -0.47624 -0.47245 -0.44140 -0.42626 -0.42242 -0.39610 -0.38070 -0.36674 -0.34187 -0.34039 -0.30250 -0.29149 -0.24468 -0.24034 -0.06431 -0.05789 -0.00703 0.06585 0.07988 0.08015 0.12576 0.14501 0.14896 0.16409 0.18974 0.24427 0.26850 0.27420 0.28095 0.30675 0.31170 0.33319 0.34278 0.35190 0.36474 0.37051 0.38138 0.38173 0.38873 0.41232 0.45985 0.46869 0.48618 0.51980 0.58259 0.60525 0.60620 0.64969 0.66595 0.69213 0.75670 0.84019 0.86196 0.86476 0.88981 0.89255 0.92238 0.94533 0.95040 0.97937 1.05607 1.10591 1.11140 1.21671 1.22016 1.36685 1.89420 1.95094 5.85186 5.88268 5.88683 8.82219 22.19843 22.46603 22.48688 22.60952 22.62191 22.74359 52.95573 52.98224 217.73540 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 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 -100.72770 -24.30606 -24.30606 -10.01763 -10.01761 -9.98873 -9.93488 -9.93486 -9.93414 -9.20865 -7.03424 -7.02046 -7.01977 -1.15968 -1.15915 -0.85477 -0.80038 -0.71521 -0.70070 -0.59390 -0.58659 -0.52225 -0.49635 -0.47624 -0.47245 -0.44140 -0.42626 -0.42242 -0.39610 -0.38070 -0.36674 -0.34187 -0.34039 -0.30250 -0.29149 -0.24468 -0.24034 -0.06431 -0.05789 -0.00703 0.06585 0.07988 0.08015 0.12576 0.14501 0.14896 0.16409 0.18974 0.24427 0.26850 0.27420 0.28095 0.30675 0.31170 0.33319 0.34278 0.35190 0.36474 0.37051 0.38138 0.38173 0.38873 0.41232 0.45985 0.46869 0.48618 0.51980 0.58259 0.60525 0.60620 0.64969 0.66595 0.69213 0.75670 0.84019 0.86196 0.86476 0.88981 0.89255 0.92238 0.94533 0.95040 0.97937 1.05607 1.10591 1.11140 1.21671 1.22016 1.36685 1.89420 1.95094 5.85186 5.88268 5.88683 8.82219 22.19843 22.46603 22.48688 22.60952 22.62191 22.74359 52.95573 52.98224 217.73540 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00155 0.00000 0.00000 0.00002 0.00000 0.02164 0.02050 -0.00002 0.01517 0.00000 -0.01029 0.00850 0.00000 0.00081 0.00000 0.00000 -0.00938 0.00000 -0.00117 0.00000 0.00000 0.00073 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01002 -0.00701 -0.00001 0.00000 -0.00108 0.00002 0.00000 -0.00824 0.00000 0.00000 0.00000 0.00198 0.00000 0.00000 0.00000 -0.00855 0.00089 -0.00001 -0.00297 0.00000 0.00003 0.00290 -0.00001 0.00334 0.00000 0.00001 -0.01323 0.00000 -0.00193 -0.00533 0.00001 0.00000 0.00000 0.00080 0.00000 0.00644 0.00001 -0.00001 0.00776 0.00000 -0.00480 0.00000 0.00181 0.00000 -0.01992 0.01659 0.00009 -0.00323 0.00000 -0.01070 0.00115 0.00000 0.00000 0.00466 -0.00001 0.11070 -0.00080 0.00000 0.00017 0.00019 0.00000 0.00034 -0.00014 0.00000 -1.51599 0.67118 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00001 0.00000 -0.32463 0.11323 0.32796 0.00325 0.59776 0.00743 -0.67102 0.20084 0.44767 -0.00017 0.62952 -1.19982 1.63521 -0.00100 -0.00045 2.11005 -0.44437 -1.32589 -0.24476 0.00010 -0.00314 -0.34571 -0.28570 0.98622 0.00103 -0.61965 -0.05826 -0.43127 0.58757 -2.09353 3.00799 -1.34196 0.00112 0.60055 0.42271 -0.06549 -0.00074 0.11013 -0.16989 -0.00029 -1.20638 -1.24529 0.08503 -1.35137 1.10742 0.74085 -1.75715 -1.69182 3.19616 -2.61077 -0.32983 -0.31586 0.00000 0.01393 -0.09578 -0.32582 -0.11337 -0.14643 -0.11002 0.01424 -0.07588 -0.06640 -0.03484 0.01474 -0.06685 -0.00001 0.00001 0.00002 -0.00022 -0.00052 -0.00027 0.00000 -0.00007 -0.00014 -0.00030 0.00003 0.00000 0.00000 0.00158 0.00001 0.01400 -0.04013 -0.00009 0.08425 -0.00003 0.08092 -0.07477 -0.00004 -0.14276 -0.00041 0.00000 -0.12847 0.00001 0.17537 -0.00009 0.00001 -0.11404 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.04999 0.13897 0.00013 -0.00003 0.03667 -0.05472 0.00008 0.02245 0.00003 0.00001 -0.00005 0.14999 0.00003 -0.00003 -0.00004 0.01238 0.02039 -0.00047 -0.09957 0.00005 0.00051 0.05626 -0.00036 0.23035 0.00013 0.00009 -0.00848 -0.00001 0.00192 0.11857 -0.00028 0.00006 0.00002 0.05898 0.00000 0.16869 0.00000 -0.00019 0.15719 0.00002 0.28691 0.00054 0.16700 0.00013 0.12193 0.19184 0.00087 -1.31097 0.00480 0.77466 -0.02904 -0.00001 0.00000 -0.00592 0.00000 0.02634 0.02966 0.00000 -0.00973 0.00586 -0.00001 0.01380 0.00007 0.00000 0.00490 0.00006 -0.00003 -0.00004 0.00173 0.00400 -0.00120 -0.00003 -0.00088 0.00292 0.00172 -0.00020 0.00000 0.00000 0.03214 0.00018 0.00016 0.00707 0.00004 -0.03065 -0.00001 0.00751 0.01428 -0.00001 -0.06688 -0.00021 0.00001 -0.08047 0.00001 0.12939 -0.00006 -0.00001 -0.12356 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00000 -0.20370 0.63200 0.00057 -0.00011 0.54592 -0.93363 0.00211 -0.27525 0.00019 -0.00004 -0.00076 2.13746 -0.00003 -0.00057 -0.00030 0.73986 1.61727 0.00312 -0.27376 0.00026 0.00598 0.65145 -0.00174 1.40634 0.00069 0.00028 0.14046 0.00014 1.48620 3.52351 -0.01088 0.00183 0.00062 0.70139 0.00073 -0.06320 0.00056 -0.00005 1.59562 -0.00016 -0.75327 -0.00201 -1.03998 -0.00005 -1.57035 -2.01424 -0.00964 3.77868 -0.01408 -2.44345 -0.07019 -0.00003 0.00000 0.01220 -0.00002 -0.13396 -0.12775 -0.00005 0.19230 -0.06690 0.00013 -0.04628 -0.02928 0.00000 -0.02657 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 0.74382 1.22404 0.97441 1.00996 1.09029 0.92545 1.78247 1.80387 1.80241 0.22826 0.22670 0.22747 0.67357 0.94362 0.91792 0.50537 0.94839 0.95639 1.13093 0.86134 1.02593 0.90655 1.35404 1.19338 1.39404 0.44670 0.35632 0.49362 1.13093 0.86134 1.02593 0.90655 1.35398 1.19342 1.39404 0.44668 0.35635 0.49362 1.17435 0.81404 0.75469 0.57539 0.80772 0.96333 0.83330 -0.09469 -0.02877 0.25043 1.17426 0.81413 0.74626 0.52928 0.90797 0.94085 0.81497 0.08309 0.13002 0.23722 1.17426 0.81413 0.74628 0.52922 0.90799 0.94087 0.81497 0.08322 0.13008 0.23723 1.17441 0.81406 0.78347 0.23416 0.91354 0.77764 0.84013 -0.12191 -0.01694 0.18323 1.17441 0.81406 0.78347 0.23402 0.91355 0.77772 0.84015 -0.12193 -0.01695 0.18320 1.17424 0.81420 0.74526 0.54112 0.95549 0.89924 0.82201 0.20545 0.14635 0.26364 0.50938 0.20891 0.50944 0.20875 0.50790 0.20890 0.1864 -0.0003 0.0002 0.1864 -57.3601 -59.0721 -58.0951 -0.0005 -0.0002 0.0002 0.8157 -0.8963 0.0806 -0.0005 -0.0002 0.0002 -79.1935 -0.0056 0.0015 -4.4134 -0.0096 0.0011 -23.9861 -0.0032 0.0007 0.0003 -1067.9607 -628.3616 -58.6071 -0.0237 -0.0010 -0.0382 0.0027 0.0015 0.0023 -296.0442 -196.7531 -112.0048 0.0009 0.0010 -0.0116 0 0 0 0 0 0 0 0 0 0 0 0 145.51400639999997 AuxInfo=1/0/N:5,6,9,4,8,7,1,3,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFC3C3C3C3C3C3HHH/rB:;;s1;s4;s4;s2s6;s3s5;s7s8;s5;s6;s9;/rC:;;;;;;;;;;;; 0.000000 5.187462 0.000000 5.187477 4.815485 0.000000 1.812306 3.679649 3.679632 0.000000 2.780735 4.207986 2.408179 1.410296 0.000000 2.780709 2.408192 4.207966 1.410297 2.472794 0.000000 4.076431 1.400053 3.668135 2.402881 2.807939 1.407712 0.000000 4.076452 3.668129 1.400049 2.402878 1.407724 2.807923 2.387101 0.000000 4.642048 2.408195 2.408214 2.829741 2.481309 2.481289 1.406579 1.406586 0.000000 2.940584 5.301331 2.643862 2.197255 1.093465 3.469566 3.901279 2.180246 3.464225 0.000000 2.940528 2.643892 5.301331 2.197261 3.469577 1.093484 2.180251 3.901282 3.464225 4.384610 0.000000 5.735582 2.664267 2.664334 3.923276 3.472443 3.472409 2.191337 2.191366 1.093534 4.366132 4.366111 0.000000 1.6798854 1.0307346 0.6387896 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= 101 101 101 101 101 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 10637 LenC2= 1934 LenP2D= 7073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 7.20D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 101 101 101 101 101 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -889.460149418761 -889.490316857721 -0.030167438961 -889.587959057228 -0.097642199507 -889.591210241910 -0.003251184682 -889.596732636633 -0.005522394723 -889.596961163076 -0.000228526443 -889.596979897635 -0.000018734558 -889.596981683125 -0.000001785490 -889.596979640490 0.000002042635 -889.596979814062 -0.000000173573 -889.596979798352 0.000000015710 -889.596979823273 -0.000000024921 -889.596979824033 -0.000000000760 -889.596979824125 -0.000000000093 -889.596979824135 -0.000000000010 -889.596979824131 0.000000000004 -889.596979824 16 8.869452653747e+02 -3.063699322164e+03 8.069500923195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.33225511e-02 -1.19966408e-04 6.94605044e-05 1 2 3 4 5 6 7 8 9 10 11 12 17 9 9 6 6 6 6 6 6 1 1 1 0.041415112 0.000001310 0.000000927 -0.022269136 -0.038158933 0.000000587 -0.022254254 0.038144764 0.000002222 -0.036329389 -0.000025938 -0.000010464 0.008102343 0.020623462 0.000019732 0.008039538 -0.020435515 0.000001194 0.023801641 0.042771902 -0.000001468 0.023867230 -0.042683235 -0.000012835 -0.023770815 -0.000136826 0.000008144 0.002888135 0.004335478 -0.000005949 0.002933076 -0.004433726 0.000000808 -0.006423480 -0.000002742 -0.000002898 0.042771902 0.019264055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -889.607454949247 -889.608040202357 -0.000585253110 -889.608038538429 0.000001663928 -889.608300170773 -0.000261632344 -889.608304674126 -0.000004503353 -889.608305514394 -0.000000840268 -889.608301374120 0.000004140275 -889.608301501458 -0.000000127338 -889.608301457533 0.000000043925 -889.608301515600 -0.000000058067 -889.608301515949 -0.000000000349 -889.608301516041 -0.000000000092 -889.608301516050 -0.000000000009 -889.608301516 13 8.863422220116e+02 -3.044036859183e+03 7.975458527987e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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= 5460 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 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 -100.726491 -24.299180 -24.299179 -10.025590 -10.025579 -10.001972 -9.948699 -9.948680 -9.948158 -9.205491 -7.031524 -7.017437 -7.016943 -1.130541 -1.130002 -0.843029 -0.792825 -0.718898 -0.706483 -0.591356 -0.585500 -0.514345 -0.488605 -0.477850 -0.459928 -0.428310 -0.423706 -0.405201 -0.391809 -0.388661 -0.358084 -0.344271 -0.339175 -0.301996 -0.290520 -0.251585 -0.248078 -0.075385 -0.069179 -0.044737 0.032456 0.056077 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 0.74384 1.22401 0.97469 1.01035 1.09096 0.93135 1.78122 1.80363 1.80252 0.22885 0.22703 0.22774 0.65102 0.93681 0.91591 0.54185 0.96512 0.97254 1.13099 0.86131 1.02729 0.91662 1.34583 1.17498 1.39484 0.45991 0.37681 0.50448 1.13099 0.86131 1.02729 0.91662 1.34576 1.17505 1.39484 0.45987 0.37685 0.50448 1.17450 0.81404 0.75359 0.61282 0.76492 0.94979 0.81980 -0.06906 -0.07489 0.25187 1.17430 0.81416 0.74767 0.54545 0.89758 0.93813 0.80971 0.08933 0.12729 0.23394 1.17430 0.81416 0.74767 0.54545 0.89759 0.93811 0.80972 0.08937 0.12724 0.23394 1.17454 0.81403 0.78465 0.29830 0.89802 0.75320 0.83223 -0.13673 -0.02782 0.19519 1.17454 0.81403 0.78465 0.29831 0.89795 0.75326 0.83222 -0.13668 -0.02787 0.19519 1.17427 0.81421 0.74656 0.55591 0.95452 0.88772 0.81608 0.18647 0.13788 0.25278 0.50344 0.20856 0.50343 0.20857 0.50120 0.20920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F C C C C C C H H H -0.029427 -0.193056 -0.193054 0.002635 -0.377553 -0.377539 0.414412 0.414398 -0.526408 0.288001 0.287993 0.289599 0.00000 6.54929807e-02 1.78936800e-05 -1.93132221e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1665 0.0000 0.0000 0.1665 -58.0889 -59.9619 -58.4725 0.0003 0.0001 0.0000 0.7522 -1.1208 0.3686 0.0003 0.0001 0.0000 -85.0246 0.0025 0.0010 -1.9943 -0.0095 0.0003 -24.9654 -0.0022 0.0000 -0.0002 -1122.0947 -648.8769 -59.1639 -0.0215 0.0086 -0.0334 0.0022 0.0087 0.0016 -309.8815 -206.8419 -115.4449 0.0008 0.0028 -0.0105 0 -889.6083015 6.055E-9 8.581E-4 0.5592189,-0.8332948,0.2740759,0.000205,0.000056,0.0000164 C01 [X(C6H3Cl1F2)] 0.065493 0.0000179 -0.0000193 @ 0.000661138 0.000001559 -0.000000150 -0.000812186 -0.001383812 -0.000000004 -0.000816419 0.001383957 -0.000000603 -0.002664057 -0.000001249 0.000005287 0.000842403 -0.000085022 -0.000009465 0.000856048 0.000068929 -0.000001006 0.000906090 0.001924826 0.000000012 0.000912371 -0.001927158 0.000006291 0.000235960 0.000004936 -0.000002859 -0.000578365 -0.000853204 0.000001849 -0.000584931 0.000864064 -0.000000153 0.001041948 0.000002173 0.000000801 145.51400639999997 AuxInfo=1/0/N:5,6,9,4,8,7,1,3,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFC3C3C3C3C3C3HHH/rB:;;s1;s4;s4;s2s6;s3s5;s7s8;s5;s6;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000137000 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H3ClF2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.51400639999997 0 1 AuxInfo=1/0/N:5,6,9,4,8,7,1,3,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFC3C3C3C3C3C3HHH/rB:;;s1;s4;s4;s2s6;s3s5;s7s8;s5;s6;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29787.inp" -scrdir="/scratch/" chk=000137000-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 000137000 1 2 3 4 5 6 7 8 9 10 11 12 35 19 19 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 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 (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| 0.002664 0.000858 0.006346 0.001911 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.275372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 470.5404847329 104 240 104 37 37 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 145.51400639999997 AuxInfo=1/0/N:5,6,9,4,8,7,1,3,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFC3C3C3C3C3C3HHH/rB:;;s1;s4;s4;s2s6;s3s5;s7s8;s5;s6;s9;/rC:;;;;;;;;;;;; 0.000000 5.187462 0.000000 5.187477 4.815485 0.000000 1.812307 3.679649 3.679632 0.000000 2.780736 4.207986 2.408179 1.410296 0.000000 2.780709 2.408192 4.207966 1.410297 2.472794 0.000000 4.076431 1.400053 3.668135 2.402880 2.807939 1.407711 0.000000 4.076451 3.668129 1.400049 2.402877 1.407723 2.807923 2.387101 0.000000 4.642048 2.408195 2.408215 2.829741 2.481309 2.481289 1.406579 1.406586 0.000000 2.940584 5.301331 2.643862 2.197255 1.093465 3.469565 3.901279 2.180246 3.464226 0.000000 2.940528 2.643892 5.301330 2.197261 3.469576 1.093484 2.180250 3.901281 3.464224 4.384609 0.000000 5.735582 2.664268 2.664334 3.923275 3.472442 3.472409 2.191338 2.191366 1.093534 4.366132 4.366110 0.000000 C6H3ClF2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 145.51400639999997 AuxInfo=1/0/N:5,6,9,4,8,7,1,3,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClFFC3C3C3C3C3C3HHH/rB:;;s1;s4;s4;s2s6;s3s5;s7s8;s5;s6;s9;/rC:;;;;;;;;;;;; 1.6798853 1.0307346 0.6387896 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= 10637 LenC2= 1934 LenP2D= 7073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 7.20D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 101 101 101 101 101 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -889.488464882994 -889.511722718653 -0.023257835659 -889.600455163836 -0.088732445183 -889.603181797311 -0.002726633475 -889.608073190651 -0.004891393340 -889.608278232076 -0.000205041425 -889.608304177024 -0.000025944948 -889.608305162936 -0.000000985912 -889.608301375317 0.000003787620 -889.608301498095 -0.000000122778 -889.608301462619 0.000000035476 -889.608301519256 -0.000000056637 -889.608301520197 -0.000000000940 -889.608301520256 -0.000000000059 -889.608301520281 -0.000000000025 -889.608301520287 -0.000000000006 -889.608301520 16 8.863422246322e+02 -3.044036864791e+03 7.975458539052e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 939524096 MDV= 924563129 LenX= 924563129 LenY= 924551872 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= 5460 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15867027. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.36D-15 2.56D-09 XBig12= 2.05D+02 9.36D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.36D-15 2.56D-09 XBig12= 3.90D+01 1.37D+00. 36 vectors produced by pass 2 Test12= 6.36D-15 2.56D-09 XBig12= 4.94D-01 1.60D-01. 36 vectors produced by pass 3 Test12= 6.36D-15 2.56D-09 XBig12= 8.15D-04 5.73D-03. 33 vectors produced by pass 4 Test12= 6.36D-15 2.56D-09 XBig12= 1.87D-07 9.67D-05. 10 vectors produced by pass 5 Test12= 6.36D-15 2.56D-09 XBig12= 4.27D-11 1.39D-06. 2 vectors produced by pass 6 Test12= 6.36D-15 2.56D-09 XBig12= 2.09D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 189 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.482 0.000 79.153 0.001 0.000 28.548 197.972 0.000 167.927 0.002 0.000 39.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT211.700S 2017-07-10T13:50:09.000+02:00 -100.72649 -24.29918 -24.29918 -10.02559 -10.02558 -10.00197 -9.94870 -9.94868 -9.94816 -9.20549 -7.03152 -7.01744 -7.01694 -1.13054 -1.13000 -0.84303 -0.79282 -0.71890 -0.70648 -0.59136 -0.58550 -0.51435 -0.48861 -0.47785 -0.45993 -0.42831 -0.42371 -0.40520 -0.39181 -0.38866 -0.35808 -0.34427 -0.33917 -0.30200 -0.29052 -0.25158 -0.24808 -0.07539 -0.06918 -0.04474 0.03246 0.05608 0.06377 0.11089 0.12905 0.13581 0.15718 0.16950 0.24090 0.25166 0.26687 0.26799 0.30556 0.30871 0.32381 0.32502 0.32637 0.36001 0.36950 0.37773 0.37835 0.38206 0.41238 0.44612 0.46978 0.48553 0.51480 0.55807 0.59356 0.59592 0.63814 0.66382 0.68932 0.75196 0.83199 0.84768 0.86078 0.88548 0.88761 0.92189 0.93556 0.94903 0.97380 1.03375 1.07924 1.09239 1.21216 1.21440 1.35493 1.87149 1.93272 5.85253 5.88435 5.88733 8.76996 22.18887 22.44840 22.47152 22.59697 22.60653 22.71699 52.94886 52.97750 217.66965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F C C C C C C H H H -0.029428 -0.193056 -0.193054 0.002635 -0.377554 -0.377539 0.414412 0.414398 -0.526408 0.288001 0.287994 0.289599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl F F C C C C C C -0.029428 -0.193056 -0.193054 0.002635 -0.089553 -0.089545 0.414412 0.414398 -0.236809 0.00000 -6.54911911e-02 -1.00165159e-05 -1.91758589e-05 1.00482272e+02 -7.80382943e-05 7.91527194e+01 8.84042325e-04 2.19316661e-05 2.85481854e+01 -0.0022 -0.0020 0.0007 8.1647 9.7141 10.6324 160.8680 212.9795 224.4480 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 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 160.8679 212.9788 224.4394 238.1574 288.6462 393.8021 488.7865 492.1845 513.5510 538.1150 575.0030 663.9928 828.2524 842.5716 856.2508 863.2125 954.6477 984.9359 1082.9242 1104.7057 1232.8254 1259.0302 1380.3623 1435.6155 1439.5412 1598.4695 1600.6522 3181.7226 3183.4456 3186.8978 10.5065 15.0262 5.6674 4.9189 18.3920 11.7744 4.8295 8.2420 11.8881 5.0495 4.7128 2.2514 11.4790 1.3537 1.4166 1.6620 5.1578 6.2278 1.4578 1.5603 1.2223 7.9400 10.1718 3.8416 3.3480 8.3099 7.4224 1.0935 1.0942 1.0946 0.1602 0.4016 0.1682 0.1644 0.9028 1.0758 0.6798 1.1764 1.8473 0.8615 0.9181 0.5848 4.6396 0.5662 0.6119 0.7297 2.7695 3.5596 1.0073 1.1219 1.0945 7.4156 11.4192 4.6648 4.0878 12.5099 11.2044 6.5220 6.5335 6.5500 0.3724 0.8877 0.4960 0.0000 1.2767 7.8895 0.6892 8.3086 1.9461 0.4844 0.0000 24.7616 94.7775 1.4140 0.0012 105.7274 72.4947 0.4059 7.6012 45.1393 0.0163 4.9723 0.8848 61.3397 49.7702 183.8220 164.8652 1.8516 3.4304 1.6753 17 9 9 6 6 6 6 6 6 1 1 1 0.00 0.00 0.23 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 -0.39 0.00 0.00 -0.39 0.00 0.00 -0.39 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 -0.34 0.00 0.00 0.31 0.00 0.41 0.00 -0.37 0.01 0.00 0.37 0.01 0.00 0.00 -0.29 0.00 0.06 -0.28 0.00 -0.06 -0.28 0.00 -0.09 -0.13 0.00 0.09 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