Gaussian 09 GINC-KIMIK2131 CBGUSER 000028659 EM64L-G09RevD.01 3-May-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 115.4946 0 1 AuxInfo=1/0/N:5,7,4,6,1,3,2/CRV:4.3,6.1/rA:14ClOO1CCC3CHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30315.inp" -scrdir="/scratch/" chk=000028659.chk nprocshared=8 mem=31GB #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 000028659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 5 5 7 7 7 4 6 7 6 5 6 8 9 10 11 12 13 14 1.7836 1.3678 1.4312 1.2237 1.5189 1.514 1.0943 1.0954 1.0953 1.0961 1.0941 1.0933 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 1 1 1 5 5 6 4 4 4 9 9 10 2 2 3 2 2 2 12 12 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 5 6 8 6 8 8 9 10 11 10 11 11 3 4 4 12 13 14 13 14 14 115.5775 109.7466 108.9795 106.7424 111.0872 111.3035 108.8589 111.1161 111.1442 111.4627 107.4563 107.2392 108.236 125.3981 108.9393 125.6617 110.2434 108.114 110.2522 108.7135 110.7311 108.7183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 7 7 6 6 6 1 1 1 6 6 6 8 8 8 1 1 5 5 8 8 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 3 4 12 13 14 9 10 11 9 10 11 9 10 11 2 3 2 3 2 3 -0.0055 -179.6661 -61.2992 179.9874 61.2632 -176.4437 -56.8303 64.0053 62.9742 -177.4124 -56.5768 -58.5069 61.1065 -178.058 175.5637 -4.0959 -63.4021 116.9383 59.4988 -120.1608 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 65 100 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= 1830 NPrTT= 8945 LenC2= 1764 LenP2D= 6297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.71D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00218 0.00468 0.02274 0.03541 0.05272 0.05710 0.05825 0.06632 0.09915 0.10666 0.11229 0.14523 0.15013 0.15944 0.16056 0.16286 0.16603 0.17082 0.19858 0.21410 0.22092 0.26761 0.29085 0.31621 0.32827 0.34176 0.34212 0.34284 0.34335 0.34367 0.34451 0.36076 0.40486 0.47909 0.93849 RFO step: Lambda=-2.17679286D-08. 1 2 3 0.00113023 0.00000112 0.00000000 0.00000109 0.00000005 0.00000005 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 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.62188 2.62956 2.80609 2.36199 2.87790 2.88466 2.07678 2.09182 2.08220 2.08184 2.08403 2.07559 2.08379 2.01843 1.90481 1.84649 1.80398 1.97737 1.99005 1.92711 1.91365 1.92967 1.92915 1.89414 1.88562 1.91075 2.16424 1.92120 2.19772 1.92312 1.82829 1.91837 1.94331 1.90804 1.94162 0.05523 -3.09389 -1.04432 -3.13619 1.05954 -3.07744 -0.98971 1.12885 1.15343 -3.04202 -0.92346 -1.07051 1.01723 3.13578 1.57356 -1.57573 -2.62358 0.51031 -0.36714 2.76675 -0.00006 0.00003 -0.00001 0.00005 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00043 0.00017 -0.00007 -0.00003 0.00011 0.00011 0.00003 0.00000 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00011 0.00009 0.00024 -0.00011 -0.00007 -0.00020 -0.00004 0.00000 0.00003 -0.00001 0.00008 -0.00006 -0.00002 -0.00008 0.00011 -0.00001 0.00002 0.00012 -0.00006 -0.00008 0.00003 0.00004 -0.00011 -0.00193 -0.00186 -0.00196 0.00047 0.00042 0.00037 0.00035 0.00030 0.00025 0.00079 0.00075 0.00070 -0.00068 -0.00083 -0.00054 -0.00069 -0.00091 -0.00106 -0.00008 -0.00003 0.00000 0.00004 0.00000 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00001 0.00007 0.00007 -0.00006 -0.00005 -0.00001 0.00001 -0.00007 -0.00005 0.00004 0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00005 -0.00004 0.00006 -0.00004 -0.00011 -0.00031 -0.00032 -0.00037 -0.00024 -0.00022 -0.00028 -0.00029 -0.00028 -0.00034 -0.00019 -0.00017 -0.00023 0.00032 0.00025 0.00034 0.00027 0.00021 0.00014 -0.00051 0.00014 -0.00007 0.00001 0.00011 0.00005 0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 0.00002 -0.00007 0.00012 0.00016 0.00030 -0.00017 -0.00013 -0.00021 -0.00003 -0.00007 -0.00002 0.00003 0.00013 -0.00004 -0.00002 -0.00008 0.00010 -0.00003 -0.00002 0.00011 -0.00002 -0.00012 0.00009 0.00000 -0.00022 -0.00224 -0.00219 -0.00233 0.00023 0.00020 0.00009 0.00005 0.00002 -0.00008 0.00061 0.00058 0.00047 -0.00036 -0.00058 -0.00020 -0.00043 -0.00070 -0.00092 3.62137 2.62970 2.80602 2.36200 2.87801 2.88472 2.07680 2.09181 2.08223 2.08185 2.08407 2.07560 2.08381 2.01836 1.90493 1.84665 1.80428 1.97721 1.98992 1.92690 1.91362 1.92960 1.92913 1.89416 1.88575 1.91071 2.16422 1.92112 2.19782 1.92309 1.82827 1.91848 1.94329 1.90793 1.94171 0.05523 -3.09410 -1.04655 -3.13838 1.05720 -3.07721 -0.98950 1.12894 1.15348 -3.04199 -0.92355 -1.06990 1.01781 3.13625 1.57321 -1.57631 -2.62378 0.50988 -0.36784 2.76583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.004415 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.405572e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 4 5 5 5 7 7 7 4 6 7 6 5 6 8 9 10 11 12 13 14 1.9166 1.3915 1.4849 1.2499 1.5229 1.5265 1.099 1.1069 1.1019 1.1017 1.1028 1.0984 1.1027 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 1 1 1 5 5 6 4 4 4 9 9 10 2 2 3 2 2 2 12 12 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 5 6 8 6 8 8 9 10 11 10 11 11 3 4 4 12 13 14 13 14 14 115.6477 109.1377 105.7958 103.3604 113.2951 114.0214 110.4153 109.6441 110.5617 110.532 108.526 108.0379 109.4777 124.0018 110.0766 125.92 110.1868 104.7531 109.9145 111.3435 109.3229 111.2468 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 7 6 6 6 1 1 1 6 6 6 8 8 8 1 1 5 5 8 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 3 4 12 13 14 9 10 11 9 10 11 9 10 11 2 3 2 3 2 3.1646 -177.2666 -59.8348 -179.6907 60.7071 -176.3244 -56.706 64.6781 66.0869 -174.2947 -52.9106 -61.3355 58.283 179.6671 90.1586 -90.2828 -150.32 29.2385 -21.0357 -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 0 115.4946 AuxInfo=1/0/N:5,7,4,6,1,3,2/CRV:4.3,6.1/rA:14ClOO1CCC3CHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.912944 0.000000 2.893090 2.303821 0.000000 1.783574 2.346784 2.439251 0.000000 2.705289 2.883132 3.459470 1.518857 0.000000 2.688824 1.367822 1.223724 1.513997 2.500763 0.000000 5.055519 1.431224 2.710506 3.681140 4.209355 2.368482 0.000000 2.345899 2.594241 3.123777 1.094340 2.170771 2.135619 3.948653 0.000000 3.690092 2.616193 3.894210 2.169215 1.095370 2.787566 3.882664 2.517167 0.000000 2.884100 3.886165 4.377452 2.169481 1.095257 3.459338 5.256762 2.533702 1.766126 0.000000 2.953050 3.247510 3.421239 2.174057 1.096059 2.742796 4.364892 3.086999 1.764313 1.775460 0.000000 5.256678 2.080644 2.711798 4.048250 4.396498 2.668533 1.094097 4.561887 4.152847 5.488795 4.274444 0.000000 5.933554 2.053492 3.781687 4.398129 4.731590 3.277772 1.093343 4.518095 4.166514 5.732872 4.963222 1.777647 0.000000 5.208773 2.080765 2.711364 4.044540 4.883420 2.668411 1.094115 4.190218 4.692567 5.890971 5.101762 1.800449 1.777715 0.000000 4.2800371 1.3387980 1.0892532 -9.95729 -9.90458 -9.17081 -6.99669 -6.98244 -6.98225 -1.04374 -0.96241 -0.80968 -0.70844 -0.66658 -0.59455 -0.52037 -0.48038 -0.45009 -0.43627 -0.41292 -0.39425 -0.38637 -0.35325 -0.35198 -0.33642 -0.31571 -0.27422 -0.25609 -0.25462 -0.24024 -0.05201 -0.00029 0.05749 0.08526 0.10174 0.11296 0.14703 0.15685 0.16677 0.16941 0.18159 0.18598 0.21397 0.22376 0.23388 0.25202 0.28130 0.29178 0.30973 0.33063 0.34660 0.37746 0.39382 0.42868 0.46012 0.52775 0.56293 0.61078 0.65690 0.69073 0.69825 0.71273 0.72938 0.81896 0.82720 0.86215 0.89734 0.90682 0.95495 1.02236 1.04601 1.06605 1.08981 1.11335 1.15469 1.16912 1.28077 1.63237 1.69615 5.90589 5.92038 5.92159 8.70831 22.37232 22.49816 22.55280 22.62018 41.49033 41.52416 217.59303 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 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 -100.69020 -18.82286 -18.77250 -10.03941 -9.97297 -9.95729 -9.90458 -9.17081 -6.99669 -6.98244 -6.98225 -1.04374 -0.96241 -0.80968 -0.70844 -0.66658 -0.59455 -0.52037 -0.48038 -0.45009 -0.43627 -0.41292 -0.39425 -0.38637 -0.35325 -0.35198 -0.33642 -0.31571 -0.27422 -0.25609 -0.25462 -0.24024 -0.05201 -0.00029 0.05749 0.08526 0.10174 0.11296 0.14703 0.15685 0.16677 0.16941 0.18159 0.18598 0.21397 0.22376 0.23388 0.25202 0.28130 0.29178 0.30973 0.33063 0.34660 0.37746 0.39382 0.42868 0.46012 0.52775 0.56293 0.61078 0.65690 0.69073 0.69825 0.71273 0.72938 0.81896 0.82720 0.86215 0.89734 0.90682 0.95495 1.02236 1.04601 1.06605 1.08981 1.11335 1.15469 1.16912 1.28077 1.63237 1.69615 5.90589 5.92038 5.92159 8.70831 22.37232 22.49816 22.55280 22.62018 41.49033 41.52416 217.59303 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00141 0.00000 0.00009 0.00077 0.00125 0.02445 0.01956 -0.01195 0.01001 -0.00747 -0.00165 -0.00366 0.00570 0.00244 0.00467 0.00393 -0.00283 -0.00056 -0.00220 -0.00013 -0.00013 -0.00024 0.00014 0.00106 0.00050 -0.00978 0.00502 0.00014 0.00337 0.00163 -0.00034 -0.00040 -0.00047 0.00182 -0.00139 0.00011 -0.00115 0.00115 0.00349 -0.00097 0.00373 -0.00187 0.00148 0.00139 0.00248 0.00747 0.00006 0.00298 0.00233 -0.00226 -0.01754 -0.00738 -0.00510 -0.00149 0.00109 0.00086 -0.00160 -0.00071 -0.00330 -0.00193 -0.01518 -0.00767 0.00882 0.00177 0.00384 -0.00841 -0.00097 0.00621 -0.00935 0.00766 -0.00609 0.00152 0.00104 0.00125 0.00021 -0.00454 0.11078 -0.00051 -0.00015 -0.00017 0.00030 -0.00025 -0.00002 -1.51557 0.67118 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.32926 0.00400 0.00001 0.00025 0.00228 0.00374 0.07342 0.05886 -0.03600 0.03019 -0.02255 -0.00498 -0.01110 0.01731 0.00736 0.01415 0.01188 -0.00859 -0.00174 -0.00672 -0.00034 -0.00041 -0.00072 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-0.00081 -0.00291 0.00804 0.01499 0.00840 0.02781 0.00328 0.00376 0.00521 -0.00500 0.00274 -0.00001 -0.00083 -0.00032 -0.00060 0.00022 0.00390 0.00024 -0.00026 0.00003 0.00003 0.00008 0.00074 0.00285 -0.00088 -0.00211 0.00264 -0.01508 -0.04609 -0.00093 0.05962 0.03585 0.04369 -0.00548 -0.07436 -0.06119 -0.02908 0.03104 0.10663 -0.13000 0.00052 -0.03917 0.00520 0.13252 -0.02378 -0.39535 -0.88406 0.78969 0.29957 0.06074 0.24010 -1.25545 -1.16101 -0.79040 -0.31951 -0.18409 -0.37222 -0.38068 0.26448 0.26738 0.28892 0.06852 -0.10923 0.06655 0.01298 0.10358 0.21903 -0.49944 0.14505 -0.30032 -0.02446 0.41232 -0.03913 -0.54801 0.39044 0.12263 -0.25611 -1.11329 -0.83842 0.24284 0.50461 -0.21522 -1.08971 -1.40189 -1.35734 0.61954 -0.03855 0.32180 0.00419 0.01583 0.40653 0.41611 0.00170 -0.01043 -0.00869 0.01542 0.01903 -0.17659 -0.01859 0.00057 0.06324 -0.00912 0.00346 -0.00001 -0.00010 0.00000 -0.00003 -0.00019 -0.00043 -0.00005 -0.00020 -0.00004 0.00000 0.00002 0.01100 -0.01442 -0.00622 0.06380 0.08113 -0.07727 -0.05583 -0.03809 -0.05618 0.10965 -0.03901 -0.17304 0.09195 0.00268 0.08337 -0.00057 -0.14152 -0.00207 -0.01179 -0.00023 -0.02255 -0.00175 0.01310 -0.01167 -0.00480 -0.00151 0.01116 -0.06078 0.13033 0.06088 0.01904 0.00073 0.06657 0.00901 0.01547 -0.07722 -0.05360 0.05163 -0.02577 -0.01281 -0.08445 0.04423 0.05783 0.06906 -0.03649 -0.00910 0.05039 -0.02212 -0.02165 0.11724 -0.06252 0.00138 0.10296 0.10433 -0.00358 0.08634 0.37479 -0.10860 -0.04169 0.09522 0.06397 0.10230 -0.99257 -0.21435 -0.77931 0.13400 -0.46928 0.42860 0.10002 0.14967 -0.00125 -0.00329 0.00596 0.01663 0.00494 0.02385 0.00542 0.00430 0.00682 -0.00400 0.00308 0.00002 -0.00043 -0.00039 -0.00014 0.00086 0.00232 0.00038 0.00057 0.00023 0.00005 0.00011 0.00217 0.00973 -0.01041 -0.00003 0.00284 -0.00742 -0.03473 -0.00307 -0.02857 0.06776 -0.02680 -0.11990 0.07053 -0.00292 0.06935 -0.00883 -0.13225 -0.00289 -0.00443 0.00537 0.02058 0.01817 -0.01152 -0.18178 -0.27444 0.19356 -0.06267 -0.72780 1.54293 0.59779 0.35243 -0.08551 1.04056 -0.24325 -0.32793 -0.65449 -0.60513 0.01845 -0.24726 -0.33971 -1.24882 0.07326 0.44731 0.91273 -0.02158 -1.08376 0.65934 -0.10467 0.04108 -0.31444 -0.03700 0.05796 0.22816 0.13070 0.21671 -1.51195 -0.85455 0.30171 -0.13696 -0.10249 -0.19016 -0.20184 1.93151 0.31349 1.49469 -0.13172 0.59359 -0.56601 0.32628 0.11286 0.00823 -0.00790 -0.03350 -0.04386 -0.00493 -0.12016 -0.03380 -0.01528 0.04829 0.01280 -0.00837 -0.00001 -0.00008 0.00002 -0.00011 -0.00018 -0.00052 -0.00003 -0.00018 -0.00005 0.00001 0.00001 0.01208 -0.01300 -0.00649 0.05853 0.07251 -0.07219 -0.10727 0.06494 -0.09034 -0.07192 -0.10105 0.09268 0.01805 0.11600 -0.05377 -0.01979 0.09745 0.11919 -0.00751 0.02693 0.00234 -0.04095 -0.00432 -0.02914 -0.01834 0.04345 -0.00440 -0.01425 -0.06532 0.03348 0.08933 0.02860 -0.08712 -0.04513 0.01072 -0.03015 0.01012 -0.04914 0.06121 -0.02784 -0.04776 -0.03234 0.03959 0.00673 -0.01436 -0.14571 0.07138 -0.07147 0.03295 -0.00472 -0.10778 -0.03146 0.03947 0.05276 -0.04676 0.04997 0.12483 -0.15631 -0.22602 0.27980 0.51402 -1.21850 0.25808 0.18673 -0.12187 -0.18598 -0.11220 0.30721 0.03765 0.15655 -0.00325 -0.00148 0.00762 0.01503 0.00707 0.02792 0.00226 0.00458 0.00567 -0.00547 0.00275 0.00000 -0.00081 -0.00032 -0.00061 0.00024 0.00390 -0.00011 -0.00016 0.00006 -0.00001 0.00013 0.00049 0.00306 -0.00063 -0.00228 0.00322 -0.01566 -0.04239 0.02533 -0.05602 -0.02973 -0.05821 0.04682 0.00541 0.07996 -0.04056 -0.00924 0.10194 0.13391 -0.00920 0.03498 0.00592 -0.13034 -0.02752 -0.46161 -0.76701 0.94296 -0.21271 -0.38539 -0.72816 0.49067 1.17108 0.42957 -1.04646 -0.39361 -0.11482 -0.48560 0.12932 -0.16670 0.41101 -0.16272 -0.14735 0.00076 0.14117 -0.01628 0.05625 -0.46367 0.15921 -0.24591 -0.01406 0.26384 -0.46836 -0.51661 0.13097 0.33671 0.55168 -0.90613 -0.90845 0.30316 0.62676 -0.42658 -0.33434 2.00163 -0.62711 -0.49502 -0.13260 0.58180 -0.28066 -0.23431 0.40818 0.40176 0.00937 -0.01620 -0.01089 0.00806 0.02341 -0.17658 -0.00742 -0.01195 0.06240 -0.00817 0.00206 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 9 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74382 1.22405 0.97389 1.01181 1.08414 0.92247 1.79154 1.79411 1.80286 0.22825 0.22795 0.22739 0.78115 0.81470 0.92429 0.71456 0.75579 0.95428 1.13231 0.85937 0.94777 0.86979 0.99171 1.20673 1.25679 0.12920 0.38999 0.45929 1.13251 0.85915 0.97967 0.83791 1.31407 1.06298 1.01226 0.42610 0.22308 0.34098 1.17432 0.81399 0.72452 0.76616 0.80585 0.85138 0.96822 0.08565 0.08447 0.22651 1.17420 0.81436 0.72754 0.66441 0.94601 0.87424 0.90941 0.23097 0.12981 0.17510 1.17456 0.81401 0.80688 0.17384 0.87579 0.84012 0.75629 -0.00140 0.08439 0.15348 1.17428 0.81436 0.75131 0.65818 0.72624 0.96359 0.97784 0.07406 0.18560 0.19210 0.51063 0.19394 0.50982 0.24746 0.51107 0.24135 0.51028 0.25075 0.51384 0.24256 0.51570 0.24576 0.51360 0.24189 2.2508 2.9811 -0.5301 3.7728 -44.1852 -52.6970 -47.3370 -2.4584 0.1009 1.8374 3.8878 -4.6239 0.7361 -2.4584 0.1009 1.8374 75.2672 16.0322 2.1289 11.1833 7.5595 1.5509 14.8656 3.3241 -1.3976 2.1781 -895.7249 -321.5904 -88.4669 -24.5940 -12.6364 -25.5289 -4.7515 -4.7187 -8.2209 -201.4097 -173.9487 -70.4959 -3.3909 -5.4895 -12.3865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:5,7,4,6,1,3,2/CRV:4.3,6.1/rA:14ClOO1CCC3CHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.391579 0.000000 3.490117 2.333200 0.000000 1.916614 2.392659 2.476115 0.000000 2.811853 3.692526 2.949817 1.522920 0.000000 2.756161 1.391506 1.249912 1.526499 2.547193 0.000000 4.616361 1.484916 2.750652 3.771760 4.935040 2.435154 0.000000 2.419631 2.440572 3.318399 1.098983 2.211260 2.169868 3.919030 0.000000 3.807954 3.866503 3.164568 2.162880 1.106942 2.848030 5.008735 2.564653 0.000000 2.955467 4.520873 4.004375 2.170730 1.101852 3.496680 5.863594 2.557313 1.792894 0.000000 3.030622 4.095982 2.706388 2.170211 1.101662 2.756920 5.145522 3.114015 1.787230 1.799233 0.000000 5.284222 2.133403 2.713439 4.142125 5.044412 2.725793 1.102823 4.354339 4.910214 6.057359 5.194083 0.000000 5.209424 2.059618 3.813317 4.449874 5.723180 3.311893 1.098356 4.355788 5.771016 6.571575 6.062836 1.817781 0.000000 4.577408 2.129875 2.759314 4.111392 5.260996 2.727855 1.102693 4.459616 5.501095 6.190633 5.278340 1.799146 1.816625 0.000000 3.2554994 1.3584586 1.1287229 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= 92 92 92 92 92 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 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 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 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 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 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= 1830 NPrTT= 8945 LenC2= 1760 LenP2D= 6222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.30D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -766.490995887606 -766.446700118682 0.044295768924 -766.590666255863 -0.143966137181 -766.552382237860 0.038284018004 -766.642540908635 -0.090158670776 -766.659459153631 -0.016918244995 -766.659611477553 -0.000152323922 -766.659626824027 -0.000015346475 -766.659628210581 -0.000001386554 -766.659749971977 -0.000121761395 -766.659750049710 -0.000000077733 -766.659749970239 0.000000079470 -766.659750085496 -0.000000115256 -766.659750090809 -0.000000005313 -766.659750091002 -0.000000000193 -766.659750091007 -0.000000000005 -766.659750091013 -0.000000000006 -766.659750091 17 7.644688310344e+02 -2.564543764587e+03 6.568956431752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 4160749568 MDV= 4151551530 LenX= 4151551530 LenY= 4151542625 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.85534715e-01 1.17284676e+00 -2.08567277e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 8 6 6 6 6 1 1 1 1 1 1 1 -0.030031355 -0.024315898 0.001936948 -0.006469028 0.020022101 -0.008623574 0.012246475 -0.029935610 0.013606898 0.013609859 0.017573928 -0.003704286 -0.000571766 0.011642329 0.003608880 -0.015540610 0.011612449 -0.009002667 0.024178961 -0.003210871 0.003439221 0.000896281 0.003172186 -0.004529153 0.005318865 0.002775608 -0.002505904 -0.005093333 0.000248217 -0.001392008 -0.001286366 -0.003119915 0.004514969 0.001481818 -0.005217506 0.005256978 -0.000580834 0.006070447 -0.002398762 0.001841033 -0.007317466 -0.000207541 0.030031355 0.011187213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.670894221506 -766.670904806573 -0.000010585067 -766.670904512443 0.000000294129 -766.670904824320 -0.000000311877 -766.670904832978 -0.000000008657 -766.670904833177 -0.000000000199 -766.670904833178 -0.000000000001 -766.670904833185 -0.000000000007 -766.670904833 8 7.639641129032e+02 -2.545929130019e+03 6.479561186067e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 4160749568 MDV= 4151551530 LenX= 4151551530 LenY= 4151542625 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.693916 -18.823261 -18.776664 -10.044730 -9.984253 -9.960474 -9.907986 -9.172397 -6.998488 -6.984569 -6.984158 -1.024225 -0.946684 -0.785909 -0.696518 -0.671775 -0.592947 -0.510160 -0.474309 -0.441303 -0.427098 -0.408422 -0.394688 -0.379064 -0.354470 -0.347265 -0.327807 -0.317689 -0.273027 -0.266493 -0.257320 -0.240035 -0.090558 -0.004107 0.033263 0.087300 0.096085 0.112782 0.133523 0.157215 0.162908 0.169752 0.170864 0.180134 0.210010 0.222593 0.232336 0.255702 0.256688 0.271769 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-0.16260 -0.13414 -1.08811 0.52952 0.26557 -0.19410 0.67568 -1.27597 -0.88879 -0.34032 0.76764 -0.32989 0.48380 0.13974 -0.23409 0.04902 -0.20419 -0.24805 -0.04756 -0.01652 -0.11965 0.16101 0.11559 -0.47145 0.16319 -0.10838 0.03833 0.51915 0.15949 -0.09170 0.11399 -0.42346 -0.10606 0.41196 -1.38255 0.21278 0.49805 -0.40821 0.37300 -1.35194 -1.39505 -0.68541 -0.80709 -0.31878 0.09011 -0.02650 0.46465 0.33744 0.01623 0.01494 -0.01127 -0.01643 0.01697 -0.17903 0.00329 0.00631 0.05987 -0.00616 -0.00333 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 9 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22401 0.97428 1.01204 1.08470 0.93169 1.79771 1.78944 1.79984 0.22827 0.22887 0.22808 0.85294 0.74853 0.88041 0.88841 0.70722 0.92789 1.13243 0.85926 0.95577 0.88695 0.99313 1.22894 1.18747 0.17106 0.45130 0.38825 1.13255 0.85913 0.97984 0.85241 1.29056 1.02337 1.05673 0.43687 0.35456 0.23524 1.17451 0.81396 0.73070 0.77849 0.84137 0.77924 0.92166 0.09982 0.12977 0.16988 1.17422 0.81439 0.72678 0.67418 0.90266 0.91819 0.89909 0.18422 0.18795 0.14573 1.17465 0.81404 0.80819 0.20982 0.85402 0.75611 0.82510 0.00032 0.16510 0.05214 1.17437 0.81433 0.75241 0.67535 0.71960 0.94239 0.96701 0.08897 0.18139 0.18653 0.50857 0.19298 0.50528 0.27508 0.50769 0.25015 0.50452 0.23458 0.50930 0.24673 0.51262 0.24865 0.50913 0.24201 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O C C C C H H H H H H H -0.048174 -0.254573 -0.221259 -0.439413 -0.627423 0.340505 -0.502352 0.298451 0.219635 0.242161 0.260895 0.243966 0.238723 0.248857 0.00000 6.61836288e-01 7.57003301e-01 -1.99016793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6822 1.9241 -0.5059 2.6054 -41.0799 -46.3013 -54.0387 -3.9117 -2.7218 0.7378 6.0601 0.8387 -6.8987 -3.9117 -2.7218 0.7378 45.4104 -12.3226 19.8996 3.7723 -4.0835 8.3158 3.4796 -1.9163 8.1146 2.2229 -793.8413 -215.3566 -283.8224 12.9160 -47.5223 22.9500 -39.3882 -39.6076 -43.0682 -177.5412 -189.5011 -79.7553 -10.4230 -6.4225 10.0733 0 -766.6709048 5.022E-9 2.537E-5 4.5055244,0.6235173,-5.1290416,-2.9082322,-2.0236026,0.5485517 C01 [X(C4H7Cl1O2)] 0.6618363 0.7570033 -0.1990168 @ 0.000030441 0.000058066 0.000017675 0.000030480 0.000012319 -0.000027985 0.000007492 -0.000008926 0.000044795 -0.000035640 -0.000074766 -0.000071857 0.000001537 0.000021305 0.000042909 -0.000028679 -0.000017481 -0.000016123 -0.000008851 0.000010978 -0.000014735 0.000018501 0.000025308 0.000012734 0.000005274 0.000000616 -0.000000690 -0.000006138 -0.000001445 -0.000006770 -0.000008382 -0.000017113 -0.000005170 -0.000000445 -0.000007996 0.000018491 -0.000002409 0.000006897 -0.000003091 -0.000003182 -0.000007763 0.000009815 115.4946 AuxInfo=1/0/N:5,7,4,6,1,3,2/CRV:4.3,6.1/rA:14ClOO1CCC3CHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000028659 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 115.4946 0 1 AuxInfo=1/0/N:5,7,4,6,1,3,2/CRV:4.3,6.1/rA:14ClOO1CCC3CHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1854.inp" -scrdir="/scratch/" chk=000028659-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 000028659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000110 0.000038 0.057316 0.018058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.901630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 367.3379693380 92 208 92 32 32 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 0 115.4946 AuxInfo=1/0/N:5,7,4,6,1,3,2/CRV:4.3,6.1/rA:14ClOO1CCC3CHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.391579 0.000000 3.490117 2.333199 0.000000 1.916614 2.392659 2.476115 0.000000 2.811854 3.692526 2.949817 1.522920 0.000000 2.756161 1.391506 1.249911 1.526499 2.547194 0.000000 4.616362 1.484917 2.750653 3.771760 4.935041 2.435155 0.000000 2.419632 2.440572 3.318399 1.098983 2.211259 2.169868 3.919030 0.000000 3.807955 3.866503 3.164568 2.162881 1.106942 2.848030 5.008735 2.564652 0.000000 2.955468 4.520872 4.004375 2.170730 1.101851 3.496680 5.863594 2.557312 1.792895 0.000000 3.030622 4.095981 2.706387 2.170210 1.101662 2.756919 5.145522 3.114015 1.787230 1.799233 0.000000 5.284223 2.133404 2.713439 4.142125 5.044412 2.725793 1.102824 4.354340 4.910214 6.057360 5.194083 0.000000 5.209424 2.059618 3.813317 4.449874 5.723180 3.311892 1.098356 4.355788 5.771015 6.571575 6.062835 1.817781 0.000000 4.577409 2.129875 2.759315 4.111392 5.260997 2.727855 1.102693 4.459617 5.501096 6.190634 5.278340 1.799147 1.816625 0.000000 C4H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:5,7,4,6,1,3,2/CRV:4.3,6.1/rA:14ClOO1CCC3CHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;; 3.2554990 1.3584583 1.1287227 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= 1830 NPrTT= 8945 LenC2= 1760 LenP2D= 6222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.30D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -766.495587676745 -766.398971850372 0.096615826373 -766.584825595620 -0.185853745248 -766.544505647193 0.040319948427 -766.656905956882 -0.112400309690 -766.670500766142 -0.013594809260 -766.670821210502 -0.000320444361 -766.670871609823 -0.000050399321 -766.670874916634 -0.000003306810 -766.670913895955 -0.000038979322 -766.670913681428 0.000000214528 -766.670913967739 -0.000000286311 -766.670914000683 -0.000000032944 -766.670914009387 -0.000000008703 -766.670914009777 -0.000000000391 -766.670914009786 -0.000000000008 -766.670914009784 0.000000000002 -766.670914010 17 7.639640814165e+02 -2.545929025775e+03 6.479560610108e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 939524096 MDV= 930326090 LenX= 930326090 LenY= 930317185 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= 4278 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10093353. 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= 4278 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= 4.27D-15 2.22D-09 XBig12= 7.50D+01 3.58D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.27D-15 2.22D-09 XBig12= 3.25D+01 1.75D+00. 42 vectors produced by pass 2 Test12= 4.27D-15 2.22D-09 XBig12= 7.89D-02 4.14D-02. 42 vectors produced by pass 3 Test12= 4.27D-15 2.22D-09 XBig12= 4.25D-05 8.79D-04. 24 vectors produced by pass 4 Test12= 4.27D-15 2.22D-09 XBig12= 2.48D-09 5.78D-06. 3 vectors produced by pass 5 Test12= 4.27D-15 2.22D-09 XBig12= 2.64D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 195 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.431 1.115 59.486 -2.293 -0.449 48.088 94.487 10.691 105.614 -7.529 8.150 92.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT198.200S Wed May 3 19:56:21 2017 -100.69391 -18.82327 -18.77666 -10.04474 -9.98425 -9.96047 -9.90799 -9.17239 -6.99849 -6.98457 -6.98415 -1.02423 -0.94669 -0.78591 -0.69652 -0.67178 -0.59295 -0.51016 -0.47431 -0.44131 -0.42710 -0.40842 -0.39469 -0.37907 -0.35447 -0.34727 -0.32781 -0.31769 -0.27303 -0.26649 -0.25732 -0.24004 -0.09056 -0.00411 0.03326 0.08728 0.09608 0.11278 0.13352 0.15721 0.16290 0.16975 0.17086 0.18013 0.20997 0.22256 0.23233 0.25569 0.25668 0.27176 0.30447 0.31734 0.35832 0.37215 0.39620 0.42209 0.46290 0.48792 0.54530 0.61707 0.64211 0.67975 0.71030 0.71627 0.74210 0.79862 0.82041 0.82741 0.88750 0.91150 0.97819 1.01385 1.03277 1.04976 1.07533 1.08492 1.10468 1.19399 1.26364 1.62865 1.68174 5.90093 5.90664 5.92712 8.67088 22.35468 22.49144 22.53267 22.60958 41.48151 41.52052 217.54282 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O C C C C H H H H H H H -0.048160 -0.254522 -0.221178 -0.439422 -0.627408 0.340318 -0.502347 0.298463 0.219640 0.242165 0.260894 0.243967 0.238723 0.248867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O O C C C C -0.048160 -0.254522 -0.221178 -0.140959 0.095290 0.340318 0.229210 0.00000 6.04569589e-01 2.74930707e-01 -7.80824070e-01 6.84309141e+01 1.11546193e+00 5.94863445e+01 -2.29342563e+00 -4.49123599e-01 4.80875053e+01 -6.1750 -2.3326 0.0019 0.0032 0.0036 9.3151 43.5444 86.3048 122.8504 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 43.4559 86.2377 122.8466 196.9697 227.7963 243.9125 282.0845 311.4189 436.7346 570.0716 643.4261 719.8142 804.6449 930.0298 992.6059 1067.3634 1108.0291 1114.0069 1136.2015 1152.0000 1220.6060 1330.0438 1398.4079 1423.1064 1453.1495 1460.4965 1462.1427 1465.0696 1647.2655 2994.7851 3007.5422 3090.1824 3107.5275 3110.7789 3130.3224 3155.6340 4.5756 1.1150 4.5313 3.0777 3.2443 1.2819 3.2336 4.6782 4.6324 5.3143 4.2949 6.3748 3.8305 5.9537 1.5555 1.4871 3.4337 1.3203 2.1974 1.5195 1.2590 1.7592 1.2237 1.1847 1.0496 1.0418 1.0494 1.0532 9.2193 1.0391 1.0295 1.0942 1.0908 1.1047 1.0995 1.1049 0.0051 0.0049 0.0403 0.0704 0.0992 0.0449 0.1516 0.2673 0.5206 1.0176 1.0476 1.9461 1.4612 3.0341 0.9030 0.9982 2.4838 0.9654 1.6714 1.1881 1.1052 1.8336 1.4099 1.4136 1.3058 1.3094 1.3218 1.3319 14.7393 5.4907 5.4868 6.1562 6.2059 6.2985 6.3478 6.4828 2.5112 0.4569 1.9710 4.0207 6.9136 1.7613 3.0322 16.2456 9.3266 25.7228 12.5931 1.5404 12.1743 8.9000 24.4038 32.6524 85.5955 4.0507 131.4696 42.5809 21.7085 33.1642 23.9318 13.8520 17.2769 11.6401 15.1949 13.2248 166.9668 10.9958 25.2798 10.4851 5.0290 23.6881 11.2019 14.0768 17 8 8 6 6 6 6 1 1 1 1 1 1 1 -0.10 0.06 0.09 0.08 0.11 -0.08 -0.07 -0.24 0.15 0.03 -0.09 -0.02 0.09 -0.01 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0.388457e+06 5.589343 12.869938 000028659 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5367 0.6988 -1.9847 2.6055 -41.0408 -49.8547 -50.6794 -5.1190 0.4469 -3.5656 6.1508 -2.6630 -3.4877 -5.1190 0.4469 -3.5656 34.3776 -1.2875 -1.7748 0.3718 -2.2369 -1.9610 -2.8484 -3.7811 -1.9446 -1.9947 -790.8085 -331.8957 -143.9015 -16.8028 -5.9245 4.0473 -5.6659 -1.5915 -0.4596 -194.5993 -170.9485 -80.3903 -1.9448 -6.4512 -3.7738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (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) 0 1-A -766.670914 6.177E-9 3.82E-5 0.106269 0.1148731 C01 [X(C4H7Cl1O2)] 0.6618689 0.757025 -0.1990484 -0.3317991 -0.0875833 -0.109983 -0.0880539 -0.4107655 -0.1777261 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