Gaussian 09 GINC-KIMIK2076 CBGUSER 000014293 EM64L-G09RevD.01 19-Apr-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 176.96499999999992 0 1 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:13ClClO1O1NC3C3C3C3CHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7s8;s5;s10;s10;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15352.inp" -scrdir="/scratch/" chk=000014293.chk nprocshared=4 mem=3GB #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 000014293 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 16 16 14 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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 1 2 3 4 5 5 5 6 7 8 10 10 10 8 9 6 7 6 7 10 8 9 9 11 12 13 1.6905 1.6905 1.2194 1.2193 1.3728 1.3728 1.4495 1.4728 1.4728 1.3298 1.0938 1.0925 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 3 3 5 4 4 5 1 1 6 2 2 7 5 5 5 11 11 12 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 7 10 10 5 8 8 5 9 9 6 9 9 7 8 8 11 12 13 12 13 13 111.5008 124.783 123.7135 129.4246 124.9316 105.6438 129.2601 125.0931 105.6467 122.4571 128.9357 108.6071 122.4524 128.9489 108.5986 108.8093 110.9011 108.4858 110.2904 108.2692 110.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 5 5 4 4 5 5 1 1 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 3 8 3 8 4 9 4 9 11 12 13 11 12 13 1 9 1 9 2 8 2 8 2 7 2 7 -179.3657 0.5354 0.046 179.9471 179.3964 -0.5466 -0.0227 -179.9657 125.8973 4.416 -116.5182 -54.7607 -176.242 62.8238 -0.3071 179.6014 179.786 -0.3054 0.2834 -179.609 -179.7705 0.3371 -0.0017 179.8815 -179.9025 -0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 13 13 13 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= 13747 LenC2= 2532 LenP2D= 8770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.57D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01037 0.01431 0.01550 0.01572 0.01798 0.01946 0.02107 0.02440 0.07466 0.07823 0.15999 0.16126 0.16408 0.21472 0.25000 0.25000 0.25000 0.25000 0.25053 0.25525 0.28969 0.33580 0.34372 0.34412 0.34564 0.37042 0.37092 0.39078 0.45340 0.49155 0.60020 0.95657 0.98491 RFO step: Lambda=-4.90808884D-05 EMin= 1.03701417D-02 1 2 3 0.00284150 0.00000582 0.00000000 0.00000643 0.00000374 0.00000374 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 3.32638 3.32618 2.36283 2.36295 2.67965 2.67744 2.77307 2.86953 2.86997 2.57554 2.08432 2.08147 2.08541 1.94204 2.17320 2.16794 2.20358 2.23690 1.84270 2.20120 2.23863 1.84335 2.12287 2.26172 1.89859 2.12348 2.26160 1.89810 1.92500 1.87750 1.93205 1.91655 1.90021 1.91251 3.13978 0.00135 -0.00622 3.13854 -3.14059 -0.00130 0.00539 -3.13850 2.16445 0.07452 -2.01459 -0.98211 -3.07204 1.12203 0.00128 -3.13922 3.13963 -0.00087 -0.00055 3.13994 -3.13978 0.00071 0.00009 -3.14028 3.14047 0.00010 0.00210 0.00200 -0.00121 -0.00121 0.00080 0.00037 0.00060 -0.00125 -0.00102 -0.00229 -0.00036 0.00004 -0.00039 -0.00070 -0.00004 0.00074 -0.00029 0.00046 -0.00017 -0.00020 0.00040 -0.00020 -0.00025 -0.00025 0.00050 -0.00025 -0.00032 0.00057 0.00004 0.00050 -0.00010 -0.00026 0.00003 -0.00022 0.00002 -0.00006 0.00005 -0.00003 -0.00001 0.00005 -0.00003 0.00003 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00005 0.00004 0.00002 0.00004 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00542 0.00542 0.00105 0.00105 0.00233 0.00219 -0.00062 0.00013 0.00024 -0.00060 0.00014 0.00087 0.00007 0.00066 -0.00117 0.00051 -0.00127 0.00260 -0.00133 -0.00127 0.00252 -0.00125 -0.00118 0.00015 0.00103 -0.00100 0.00011 0.00089 -0.00044 -0.00261 -0.00041 0.00029 0.00273 0.00042 -0.00153 -0.00068 -0.00084 0.00001 0.00141 0.00068 0.00074 0.00001 -0.00218 -0.00066 0.00069 -0.00140 0.00011 0.00147 0.00098 0.00127 0.00012 0.00040 -0.00088 -0.00116 -0.00014 -0.00041 0.00002 0.00032 -0.00030 0.00001 0.00352 0.00321 -0.00188 -0.00187 0.00109 0.00017 0.00257 -0.00368 -0.00305 -0.00393 -0.00117 -0.00039 -0.00124 -0.00244 -0.00001 0.00245 -0.00113 0.00043 0.00072 -0.00067 0.00023 0.00045 0.00017 -0.00060 0.00043 0.00006 -0.00089 0.00083 0.00103 0.00489 0.00007 -0.00228 -0.00151 -0.00219 0.00180 -0.00402 0.00354 -0.00229 -0.00090 0.00373 -0.00263 0.00201 -0.00217 -0.00297 -0.00335 -0.00023 -0.00102 -0.00141 -0.00275 -0.00324 0.00321 0.00273 0.00192 0.00288 -0.00285 -0.00189 0.00001 -0.00105 0.00055 -0.00051 0.00894 0.00863 -0.00083 -0.00083 0.00342 0.00236 0.00195 -0.00355 -0.00281 -0.00453 -0.00103 0.00049 -0.00117 -0.00178 -0.00118 0.00296 -0.00241 0.00303 -0.00061 -0.00194 0.00275 -0.00080 -0.00102 -0.00045 0.00147 -0.00095 -0.00078 0.00172 0.00058 0.00227 -0.00034 -0.00200 0.00122 -0.00178 0.00027 -0.00470 0.00269 -0.00228 0.00051 0.00441 -0.00190 0.00201 -0.00435 -0.00363 -0.00266 -0.00163 -0.00091 0.00006 -0.00177 -0.00197 0.00333 0.00313 0.00103 0.00172 -0.00299 -0.00231 0.00003 -0.00073 0.00025 -0.00051 3.33532 3.33481 2.36200 2.36212 2.68307 2.67980 2.77501 2.86598 2.86716 2.57101 2.08329 2.08196 2.08424 1.94026 2.17202 2.17090 2.20117 2.23993 1.84209 2.19925 2.24138 1.84255 2.12186 2.26127 1.90005 2.12254 2.26083 1.89982 1.92558 1.87977 1.93170 1.91455 1.90143 1.91073 3.14005 -0.00335 -0.00353 3.13625 -3.14008 0.00312 0.00350 -3.13649 2.16011 0.07089 -2.01726 -0.98373 -3.07295 1.12209 -0.00049 -3.14119 -3.14022 0.00226 0.00048 -3.14153 3.14042 -0.00160 0.00012 -3.14101 3.14072 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002289 0.000626 0.008127 0.002842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.719471e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 5 6 7 8 10 10 10 8 9 6 7 6 7 10 8 9 9 11 12 13 1.7602 1.7601 1.2504 1.2504 1.418 1.4168 1.4674 1.5185 1.5187 1.3629 1.103 1.1015 1.1035 -DE/DX = 0.0021|-DE/DX = 0.002|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.0012|-DE/DX = -0.001|-DE/DX = -0.0023|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 6 7 3 3 5 4 4 5 1 1 6 2 2 7 5 5 5 11 11 12 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 7 10 10 5 8 8 5 9 9 6 9 9 7 8 8 11 12 13 12 13 13 111.2704 124.5151 124.214 126.2558 128.1651 105.5788 126.1193 128.2641 105.6164 121.6318 129.5872 108.781 121.6665 129.5803 108.7532 110.2942 107.5726 110.6982 109.8101 108.8739 109.5789 -DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-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 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 5 5 4 4 5 5 1 1 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 3 8 3 8 4 9 4 9 11 12 13 11 12 13 1 9 1 9 2 8 2 8 2 7 2 179.8962 0.0774 -0.3563 179.8249 -179.9427 -0.0742 0.309 -179.8226 124.0141 4.2696 -115.4277 -56.2705 -176.0149 64.2877 0.0733 -179.864 -180.1126 -0.0498 -0.0315 -180.0948 180.1039 0.0406 0.0051 -179.925 179.9357 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.96499999999992 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:13ClClO1O1NC3C3C3C3CHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7s8;s5;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 3.454921 0.000000 3.107741 5.058168 0.000000 5.059210 3.110615 4.608889 0.000000 3.888099 3.888110 2.344707 2.343121 0.000000 2.774790 3.942143 1.219423 3.456046 1.372767 0.000000 3.942042 2.774671 3.456780 1.219343 1.372845 2.269506 0.000000 1.690530 2.729932 2.390165 3.442116 2.268047 1.472805 2.277484 0.000000 2.729838 1.690471 3.441467 2.391826 2.268147 2.277609 1.472800 1.329837 0.000000 5.230920 5.221950 2.984418 2.960588 1.449467 2.501132 2.488895 3.680865 3.676062 0.000000 5.839593 5.460955 3.773387 2.917629 2.078358 3.224207 2.754315 4.252751 4.054600 1.093760 0.000000 5.381827 5.989908 2.626672 4.013098 2.103422 2.625822 3.382010 4.031823 4.349491 1.092500 1.794051 0.000000 5.793850 5.496938 3.681309 3.010031 2.074380 3.169466 2.800547 4.225404 4.069947 1.093903 1.772873 1.791206 0.000000 1.1938796 1.0138936 0.5501689 -10.04952 -10.04916 -9.99776 -9.99710 -9.95377 -9.23052 -9.23035 -7.05628 -7.05611 -7.04268 -7.04251 -7.04105 -7.04088 -1.03786 -1.01643 -0.94154 -0.87861 -0.83960 -0.77012 -0.66868 -0.65336 -0.57888 -0.54909 -0.48547 -0.48263 -0.44635 -0.44512 -0.41468 -0.41099 -0.40107 -0.39490 -0.38629 -0.36420 -0.33349 -0.31367 -0.30745 -0.27785 -0.26770 -0.25120 -0.24826 -0.14690 -0.02418 -0.00570 0.00692 0.02795 0.07953 0.08132 0.13172 0.14760 0.14883 0.16717 0.18467 0.18983 0.20904 0.24826 0.25681 0.25983 0.26746 0.28452 0.31153 0.31508 0.34301 0.36099 0.37915 0.40757 0.42421 0.42584 0.42980 0.45692 0.47072 0.53509 0.54263 0.57090 0.57351 0.64587 0.64882 0.65579 0.68377 0.69835 0.70534 0.75356 0.77176 0.77716 0.79351 0.81590 0.85366 0.87219 0.89264 0.93701 0.98823 1.00092 1.04972 1.10458 1.12478 1.17508 1.18273 1.37365 1.63479 1.67483 5.82657 5.83052 5.84997 5.85549 5.87676 5.89478 8.83301 8.91657 22.22929 22.46821 22.48907 22.52908 22.69276 31.45955 41.50661 41.52171 217.75243 217.85037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75003 -100.74986 -18.79383 -18.79364 -14.07963 -10.04952 -10.04916 -9.99776 -9.99710 -9.95377 -9.23052 -9.23035 -7.05628 -7.05611 -7.04268 -7.04251 -7.04105 -7.04088 -1.03786 -1.01643 -0.94154 -0.87861 -0.83960 -0.77012 -0.66868 -0.65336 -0.57888 -0.54909 -0.48547 -0.48263 -0.44635 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74383 1.22401 0.97490 1.00872 1.10351 0.89875 1.79038 1.79619 1.80170 0.22748 0.22694 0.22715 0.77603 0.85086 0.91275 0.64559 0.75132 0.91825 0.74383 1.22401 0.97490 1.00871 1.10350 0.89891 1.79121 1.79536 1.80170 0.22741 0.22701 0.22715 0.78664 0.84024 0.91272 0.66082 0.73524 0.91847 1.13250 0.85914 0.98029 0.84011 1.31973 1.08144 0.98639 0.40900 0.20948 0.34327 1.13250 0.85914 0.98045 0.84022 1.31705 1.08693 0.98336 0.40680 0.21283 0.34218 1.15909 0.83104 0.82977 0.64413 0.99006 0.98508 1.16738 0.09563 0.01755 0.42573 1.17440 0.81405 0.79811 0.10045 0.90698 0.88086 0.76461 0.10474 0.06652 0.14885 1.17439 0.81405 0.79763 0.10415 0.90962 0.87877 0.76609 0.07263 0.07105 0.15124 1.17424 0.81391 0.74715 0.61798 0.87008 0.92139 0.85606 0.05057 -0.07216 0.24138 1.17424 0.81391 0.74674 0.61973 0.87421 0.91767 0.85557 0.05545 -0.07567 0.24230 1.17418 0.81439 0.73624 0.69524 0.74878 0.99433 0.97708 0.06343 0.19466 0.20984 0.51182 0.23150 0.50746 0.22838 0.51248 0.23176 -0.9352 0.0073 -0.0246 0.9355 -62.5852 -84.9495 -68.0352 -0.5185 0.0607 -0.0005 9.2714 -13.0929 3.8215 -0.5185 0.0607 -0.0005 -94.9734 1.3229 0.2591 -9.2772 2.0425 -0.1672 -28.4927 -0.2816 -0.3739 -0.0030 -1217.9187 -1081.4333 -72.9190 -1.6074 0.7803 -3.5348 -0.0306 -0.4742 -0.0043 -367.8535 -226.6143 -171.8266 0.0034 0.8228 3.2792 0 0 0 0 0 0 0 0 0 0 0 0 0 176.96499999999992 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:13ClClO1O1NC3C3C3C3CHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7s8;s5;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 3.606127 0.000000 3.255396 5.248293 0.000000 5.249160 3.258287 4.698148 0.000000 4.021526 4.021257 2.381432 2.379000 0.000000 2.864950 4.080221 1.250353 3.543423 1.418009 0.000000 4.080212 2.865537 3.543860 1.250418 1.416842 2.340057 0.000000 1.760245 2.830660 2.493122 3.552934 2.339470 1.518490 2.344138 0.000000 2.830837 1.760141 3.552586 2.494428 2.339331 2.344348 1.518724 1.362918 0.000000 5.374921 5.372063 2.995694 2.985987 1.467443 2.553870 2.549306 3.768290 3.766763 0.000000 6.005345 5.645199 3.784330 2.972340 2.119599 3.290687 2.846357 4.363789 4.178139 1.102975 0.000000 5.451320 6.101922 2.550182 4.034360 2.083894 2.607462 3.416536 4.057661 4.393807 1.101469 1.803677 0.000000 5.970312 5.691411 3.706261 3.078602 2.125076 3.247673 2.904047 4.347461 4.203728 1.103550 1.794955 1.801586 0.000000 1.1201803 0.9488249 0.5154044 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= 118 118 118 118 118 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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= 13747 LenC2= 2517 LenP2D= 8671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.91D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1316.75210490214 -1316.58424950892 0.167855393219 -1316.91760311157 -0.333353602654 -1316.94649801938 -0.028894907806 -1316.96851641402 -0.022018394641 -1316.96963170547 -0.001115291451 -1316.96969644143 -0.000064735963 -1316.96979274121 -0.000096299781 -1316.96987489034 -0.000082149125 -1316.96987457882 0.000000311524 -1316.96987498442 -0.000000405607 -1316.96987510739 -0.000000122970 -1316.96987514635 -0.000000038958 -1316.96987515355 -0.000000007203 -1316.96987515369 -0.000000000133 -1316.96987515371 -0.000000000025 -1316.96987515373 -0.000000000016 -1316.96987515 17 1.313741138405e+03 -4.485408678464e+03 1.169321557991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29164302. IVT= 64692 IEndB= 64692 NGot= 402653184 MDV= 374437237 LenX= 374437237 LenY= 374421912 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.67917554e-01 2.88122562e-03 -9.66694521e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 8 8 7 6 6 6 6 6 1 1 1 0.031039693 0.026162795 0.000010387 0.029993519 -0.027303738 0.000009018 -0.024203480 0.047114295 0.000045890 -0.026061962 -0.046432179 0.000089209 -0.039356979 0.005412072 -0.001163914 0.022556599 -0.004641641 -0.000183344 0.022751179 0.004975083 -0.000293346 -0.000468431 0.000261169 0.000037330 -0.000633218 -0.000255660 0.000092017 -0.005311514 -0.007734682 0.001566443 -0.005203505 -0.001711632 -0.004680979 0.001304523 0.005272975 -0.000452694 -0.006406425 -0.001118857 0.004923981 0.047114295 0.017413288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1316.98683795314 -1316.98708293663 -0.000244983489 -1316.98688874602 0.000194190610 -1316.98719663580 -0.000307889785 -1316.98720941985 -0.000012784049 -1316.98721039170 -0.000000971852 -1316.98735687063 -0.000146478922 -1316.98735695305 -0.000000082428 -1316.98735670045 0.000000252605 -1316.98735702772 -0.000000327272 -1316.98735704505 -0.000000017332 -1316.98735704575 -0.000000000700 -1316.98735704595 -0.000000000200 -1316.98735704596 -0.000000000012 -1316.98735705 14 1.312730038977e+03 -4.442817837040e+03 1.148685942321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29162707. IVT= 64692 IEndB= 64692 NGot= 402653184 MDV= 374437237 LenX= 374437237 LenY= 374421912 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.753167 -100.753023 -18.800853 -18.800129 -14.084789 -10.060529 -10.059407 -10.015939 -10.015454 -9.957326 -9.231837 -9.231695 -7.058177 -7.058040 -7.044005 -7.043859 -7.042586 -7.042451 -1.019018 -1.001111 -0.920013 -0.858488 -0.824593 -0.760813 -0.665976 -0.645482 -0.567446 -0.542308 -0.476951 -0.469414 -0.442764 -0.440793 -0.416302 -0.404472 -0.401593 -0.385932 -0.382048 -0.358035 -0.329985 -0.313784 -0.308859 -0.276991 -0.272753 -0.254284 -0.252988 -0.156296 -0.059933 -0.026000 -0.016242 -0.012009 0.066064 0.080451 0.120136 0.137635 0.142809 0.150338 0.168545 0.191177 0.194229 0.227575 0.250068 0.257264 0.257495 0.268837 0.304873 0.310536 0.324226 0.344400 0.383088 0.396142 0.404944 0.418652 0.421579 0.443122 0.450966 0.489236 0.509015 0.571193 0.574325 0.646637 0.648002 0.657247 0.677486 0.691311 0.702612 0.741339 0.754360 0.763217 0.778740 0.802227 0.842889 0.850880 0.894092 0.906791 0.979970 0.994539 1.043505 1.083007 1.105175 1.168505 1.181461 1.363855 1.630248 1.669369 5.824454 5.832894 5.844945 5.854082 5.867867 5.881628 8.777489 8.885727 22.214276 22.448983 22.454899 22.519226 22.649178 31.446894 41.495017 41.511412 217.681292 217.810068 137.016824 137.016823 29.116906 29.116887 22.044479 15.956951 15.956956 15.954169 15.954669 15.957629 21.398671 21.398652 20.478606 20.478601 20.497956 20.497954 20.499467 20.499455 2.391729 2.670773 2.197129 2.372029 2.919245 2.110247 1.905283 2.175942 1.808601 1.635166 1.941361 1.184878 2.213802 1.930667 2.464421 1.161311 2.309168 1.718118 1.350450 1.805234 2.302720 2.392594 2.502724 2.168904 2.361678 2.504054 2.025137 2.124502 2.862070 2.295474 3.122093 2.136467 1.930329 1.384761 1.475866 1.943627 1.621887 0.909167 2.344346 1.412943 1.569143 1.872467 2.040529 1.968241 1.329272 1.659976 1.998958 1.391344 2.782889 1.350835 1.819739 2.024939 2.477376 1.650888 1.773017 2.625792 2.525764 3.609394 3.269109 2.429058 2.604630 3.053883 2.695279 2.960061 3.159467 2.886863 2.669440 2.638372 3.075410 2.655943 2.750866 2.730409 2.599643 2.848339 2.890581 2.975548 3.271972 2.914893 2.529786 2.770253 2.795525 3.384638 4.093232 4.013953 5.151216 5.197867 16.514140 16.516789 16.512256 16.584313 16.577308 16.504699 34.870556 34.943459 57.410849 57.411069 57.383009 57.392901 57.394843 80.075987 105.843449 105.843020 561.944286 562.085305 1.312730038977D+03 PT179.200S 2017-04-19T18:44:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O N C C C C C H H H 0.121646 0.122168 -0.161367 -0.161461 -0.145452 0.240437 0.260378 -0.220602 -0.224162 -0.608174 0.256673 0.264158 0.255758 0.00000 -10.06053 -10.05941 -10.01594 -10.01545 -9.95733 -9.23184 -9.23170 -7.05818 -7.05804 -7.04401 -7.04386 -7.04259 -7.04245 -1.01902 -1.00111 -0.92001 -0.85849 -0.82459 -0.76081 -0.66598 -0.64548 -0.56745 -0.54231 -0.47695 -0.46941 -0.44276 -0.44079 -0.41630 -0.40447 -0.40159 -0.38593 -0.38205 -0.35803 -0.32998 -0.31378 -0.30886 -0.27699 -0.27275 -0.25428 -0.25299 -0.15630 -0.05993 -0.02600 -0.01624 -0.01201 0.06606 0.08045 0.12014 0.13763 0.14281 0.15034 0.16855 0.19118 0.19423 0.22758 0.25007 0.25726 0.25749 0.26884 0.30487 0.31054 0.32423 0.34440 0.38309 0.39614 0.40494 0.41865 0.42158 0.44312 0.45097 0.48924 0.50901 0.57119 0.57433 0.64664 0.64800 0.65725 0.67749 0.69131 0.70261 0.74134 0.75436 0.76322 0.77874 0.80223 0.84289 0.85088 0.89409 0.90679 0.97997 0.99454 1.04350 1.08301 1.10517 1.16850 1.18146 1.36385 1.63025 1.66937 5.82445 5.83289 5.84495 5.85408 5.86787 5.88163 8.77749 8.88573 22.21428 22.44898 22.45490 22.51923 22.64918 31.44689 41.49502 41.51141 217.68129 217.81007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75317 -100.75302 -18.80085 -18.80013 -14.08479 -10.06053 -10.05941 -10.01594 -10.01545 -9.95733 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0.21442 -0.20270 -0.00219 0.21658 0.01736 -0.00097 0.01709 0.00376 0.04228 -0.00958 0.00885 -0.04261 -0.01080 -0.06105 0.00018 0.06311 -0.13871 -0.00031 0.03866 0.02766 0.00327 -0.00799 -0.00210 0.00000 0.00000 0.00002 0.00005 -0.00007 -0.00008 -0.00008 -0.00024 -0.00004 -0.00042 -0.00008 -0.00010 0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00438 0.00029 0.01531 -0.01281 -0.00010 0.04640 0.09696 -0.00654 -0.01519 -0.08065 0.05479 0.08219 -0.03445 0.07250 -0.01177 0.18136 -0.03223 -0.01631 -0.10530 0.09545 0.00086 -0.00471 0.00857 0.07786 0.00377 -0.00302 -0.08319 -0.00042 0.00710 0.06430 0.01367 -0.00118 0.00637 -0.03391 -0.08092 -0.02472 0.01593 -0.13309 -0.01202 0.00379 0.01694 0.02769 -0.01837 0.05100 -0.03246 0.00232 -0.03183 -0.03509 0.00728 -0.03747 0.00296 0.02586 -0.02500 -0.06406 0.04137 -0.13599 -0.10108 -0.05465 0.00442 -0.00326 0.06062 -0.00937 0.03929 -0.04975 0.03683 0.03992 -0.02728 -0.01393 0.01307 -0.00273 -0.07395 -0.01365 -0.05983 -0.36614 0.24860 0.02337 0.08832 -0.12296 1.04637 0.72070 0.33592 -0.49860 0.05633 0.09461 -0.05981 -0.04201 -0.00048 -0.00072 -0.00316 -0.00613 0.00048 0.00016 0.01139 0.00007 0.01307 -0.00089 -0.00587 0.01978 0.00049 0.00468 -0.00257 -0.00189 0.00205 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00074 -0.00017 -0.00005 0.00059 -0.00008 0.00386 -0.00018 -0.00019 -0.00013 -0.00014 0.00003 -0.00020 -0.00003 0.00000 -0.00701 -0.00122 -0.00430 -0.00231 -0.00140 -0.00107 0.00529 -0.00286 -0.00167 -0.03148 0.03007 0.04319 -0.02011 0.04761 -0.00234 0.11128 -0.02274 0.00306 -0.07888 0.07230 -0.00263 0.00240 0.00729 0.05211 0.01545 -0.00001 -0.09132 0.00662 0.04790 0.25250 0.03830 0.02487 0.01196 -1.06935 -0.81381 -0.47271 -0.00107 -1.66615 -0.45248 -0.29084 0.44466 0.26326 0.17489 0.37240 -0.21332 0.24954 -0.26527 -0.20629 0.03232 -0.44017 0.23841 -0.13464 -0.04759 -0.44326 -0.05636 -0.55325 -0.44390 -0.08744 -0.04858 0.29865 0.11983 0.25271 -0.04871 -0.11560 0.01910 0.04406 -0.19889 0.21697 -0.01343 -0.15835 0.10545 0.65623 0.69657 0.58491 -1.35958 -0.15682 -0.07236 0.54875 -1.93750 -0.50380 -0.68489 0.34207 -0.04732 0.53110 -0.00070 0.04484 0.01219 -0.00295 0.01720 0.02889 0.00175 0.00233 0.01655 0.00125 -0.03175 0.00757 0.02793 -0.17126 0.00926 0.04374 0.00080 0.00256 0.00403 0.00026 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74386 1.22398 0.97524 1.00892 1.10472 0.90971 1.78994 1.79504 1.80195 0.22782 0.22729 0.22733 0.76618 0.83257 0.91345 0.67663 0.76203 0.93109 0.74386 1.22398 0.97525 1.00891 1.10474 0.90977 1.79056 1.79443 1.80194 0.22776 0.22734 0.22733 0.77414 0.82477 0.91328 0.68686 0.75125 0.93101 1.13258 0.85908 0.98453 0.85279 1.29693 1.07440 0.98734 0.40510 0.22796 0.35198 1.13258 0.85907 0.98480 0.85317 1.29488 1.07992 0.98310 0.40317 0.23055 0.35046 1.15921 0.83102 0.82832 0.68531 0.97080 0.95985 1.15572 0.11332 0.06177 0.43722 1.17454 0.81411 0.79688 0.17327 0.88260 0.85825 0.74632 0.08745 0.05902 0.15917 1.17454 0.81411 0.79634 0.17914 0.88443 0.85720 0.74761 0.06234 0.06304 0.15999 1.17441 0.81397 0.74314 0.66668 0.83495 0.89172 0.83866 0.03800 -0.09251 0.24510 1.17441 0.81397 0.74316 0.66672 0.83840 0.88925 0.83709 0.03960 -0.09374 0.24588 1.17423 0.81442 0.73574 0.70191 0.73670 0.98937 0.97144 0.06225 0.19291 0.21402 0.50765 0.23616 0.50442 0.23303 0.50806 0.23663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O N C C C C C H H H 0.082275 0.082829 -0.172682 -0.171702 -0.202549 0.248375 0.261278 -0.154129 -0.154734 -0.593007 0.256188 0.262547 0.255310 0.00000 -3.34860898e-01 1.20624056e-02 2.03451959e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8511 0.0307 0.0052 0.8517 -62.7060 -85.0467 -68.7365 -0.4022 0.0028 0.0100 9.4571 -12.8836 3.4265 -0.4022 0.0028 0.0100 -102.0117 2.2121 0.3100 -9.5060 1.6058 0.0004 -30.8614 -0.1874 -0.1024 -0.0210 -1297.3063 -1143.8482 -74.3574 1.0263 0.1411 -2.8897 0.1686 -0.5133 0.1574 -390.8992 -241.4723 -182.7917 0.0997 0.5898 3.5134 0 -1316.987357 9.158E-9 0.001324 7.031101,-9.5786557,2.5475547,-0.2990562,0.0020677,0.0074117 C01 [X(C5H3Cl2N1O2)] -0.3348609 0.0120624 0.0020345 @ 0.001633064 0.001320217 0.000009907 0.001540889 -0.001276150 0.000004330 0.000083422 -0.001247364 0.000077210 0.000183712 0.001221100 0.000048849 -0.000760682 -0.000950106 0.000269676 0.001954139 0.001772814 -0.000259072 0.001601235 -0.001387861 -0.000148148 -0.002948461 -0.003642004 0.000055270 -0.002691376 0.003726130 0.000023038 -0.000441251 -0.000026551 -0.000030348 0.000058421 0.000314734 0.000222108 -0.000357540 -0.000067257 0.000017255 0.000144427 0.000242299 -0.000290075 176.96499999999992 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:13ClClO1O1NC3C3C3C3CHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7s8;s5;s10;s10;s10;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000014293 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H3Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.96499999999992 0 1 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:13ClClO1O1NC3C3C3C3CHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7s8;s5;s10;s10;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28366.inp" -scrdir="/scratch/" chk=000014293-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 000014293 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 16 16 14 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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| 0.003725 0.001324 0.054263 0.016579 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.472238e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.4144889931 122 276 122 45 45 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 176.96499999999992 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:13ClClO1O1NC3C3C3C3CHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7s8;s5;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 3.606128 0.000000 3.255396 5.248294 0.000000 5.249160 3.258286 4.698148 0.000000 4.021526 4.021257 2.381432 2.379001 0.000000 2.864950 4.080221 1.250354 3.543423 1.418008 0.000000 4.080212 2.865537 3.543860 1.250418 1.416842 2.340057 0.000000 1.760246 2.830661 2.493122 3.552934 2.339470 1.518490 2.344137 0.000000 2.830837 1.760141 3.552586 2.494427 2.339331 2.344348 1.518723 1.362918 0.000000 5.374921 5.372063 2.995694 2.985987 1.467443 2.553869 2.549306 3.768290 3.766763 0.000000 6.005345 5.645199 3.784329 2.972341 2.119599 3.290687 2.846357 4.363789 4.178139 1.102975 0.000000 5.451320 6.101922 2.550182 4.034361 2.083894 2.607462 3.416536 4.057661 4.393807 1.101468 1.803676 0.000000 5.970312 5.691411 3.706261 3.078602 2.125077 3.247673 2.904047 4.347461 4.203728 1.103550 1.794955 1.801586 0.000000 C5H3Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 176.96499999999992 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:13ClClO1O1NC3C3C3C3CHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7s8;s5;s10;s10;s10;/rC:;;;;;;;;;;;;; 1.1201801 0.9488250 0.5154044 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= 13747 LenC2= 2517 LenP2D= 8671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.91D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1316.76208277493 -1316.35049040507 0.411592369861 -1316.72235044391 -0.371860038833 -1316.97060718790 -0.248256743995 -1316.95177868982 0.018828498080 -1316.96922440157 -0.017445711753 -1316.98574719413 -0.016522792560 -1316.98716577687 -0.001418582734 -1316.98719787375 -0.000032096886 -1316.98720539001 -0.000007516254 -1316.98720588298 -0.000000492972 -1316.98735773331 -0.000151850333 -1316.98735788687 -0.000000153559 -1316.98735782233 0.000000064542 -1316.98735789593 -0.000000073600 -1316.98735789708 -0.000000001149 -1316.98735789726 -0.000000000181 -1316.98735789733 -0.000000000066 -1316.98735789733 -0.000000000005 -1316.98735789734 -0.000000000013 -1316.98735790 20 1.312730032734e+03 -4.442817788435e+03 1.148685908810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29162903. IVT= 64888 IEndB= 64888 NGot= 939524096 MDV= 911307953 LenX= 911307953 LenY= 911292628 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= 7503 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29145275. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 8.25D-15 2.38D-09 XBig12= 5.35D+02 1.98D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.25D-15 2.38D-09 XBig12= 2.46D+02 4.24D+00. 39 vectors produced by pass 2 Test12= 8.25D-15 2.38D-09 XBig12= 1.35D+00 4.16D-01. 39 vectors produced by pass 3 Test12= 8.25D-15 2.38D-09 XBig12= 6.04D-03 1.84D-02. 36 vectors produced by pass 4 Test12= 8.25D-15 2.38D-09 XBig12= 2.22D-06 2.82D-04. 13 vectors produced by pass 5 Test12= 8.25D-15 2.38D-09 XBig12= 1.43D-10 1.74D-06. 2 vectors produced by pass 6 Test12= 8.25D-15 2.38D-09 XBig12= 2.89D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 207 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.952 0.916 118.752 -0.164 0.019 37.254 157.555 2.475 349.704 -0.221 0.021 54.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT294S 2017-04-20T08:57:17.000+02:00 -100.75317 -100.75303 -18.80085 -18.80013 -14.08479 -10.06053 -10.05941 -10.01594 -10.01545 -9.95733 -9.23184 -9.23170 -7.05818 -7.05804 -7.04400 -7.04386 -7.04258 -7.04245 -1.01902 -1.00111 -0.92001 -0.85849 -0.82459 -0.76081 -0.66598 -0.64548 -0.56745 -0.54231 -0.47695 -0.46941 -0.44276 -0.44079 -0.41630 -0.40447 -0.40159 -0.38593 -0.38205 -0.35803 -0.32998 -0.31378 -0.30886 -0.27699 -0.27275 -0.25428 -0.25299 -0.15630 -0.05993 -0.02600 -0.01624 -0.01201 0.06606 0.08045 0.12014 0.13764 0.14281 0.15034 0.16854 0.19118 0.19423 0.22757 0.25007 0.25726 0.25750 0.26884 0.30487 0.31054 0.32423 0.34440 0.38309 0.39614 0.40494 0.41865 0.42158 0.44312 0.45097 0.48924 0.50901 0.57119 0.57433 0.64664 0.64800 0.65725 0.67749 0.69131 0.70261 0.74134 0.75436 0.76322 0.77874 0.80223 0.84289 0.85088 0.89409 0.90679 0.97997 0.99454 1.04351 1.08301 1.10518 1.16851 1.18146 1.36386 1.63025 1.66937 5.82445 5.83289 5.84495 5.85408 5.86787 5.88163 8.77749 8.88573 22.21428 22.44898 22.45490 22.51923 22.64918 31.44689 41.49502 41.51141 217.68129 217.81007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O N C C C C C H H H 0.082277 0.082827 -0.172682 -0.171701 -0.202558 0.248376 0.261280 -0.154129 -0.154733 -0.592996 0.256185 0.262546 0.255307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O O N C C C C C 0.082277 0.082827 -0.172682 -0.171701 -0.202558 0.248376 0.261280 -0.154129 -0.154733 0.181041 0.00000 -3.34966278e-01 8.53748625e-03 2.03735911e-03 9.89520501e+01 9.16126457e-01 1.18752071e+02 -1.63785976e-01 1.90023077e-02 3.72535735e+01 -10.0621 -0.0026 0.0006 0.0022 7.9839 8.6299 88.5177 95.9188 119.5275 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 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 88.3821 95.9139 119.5264 147.5012 171.3909 205.2515 256.8977 259.3049 327.3230 385.4651 438.2914 450.2485 594.7524 708.6551 716.3489 732.0104 833.9176 847.7117 979.1802 1101.7963 1128.0909 1143.4323 1231.8180 1353.7614 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