Gaussian 09 GINC-KIMIK2124 CBGUSER 000027363 EM64L-G09RevD.01 30-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 182.94639999999993 0 1 AuxInfo=1/0/N:8,10,9,7,1,2,4,6,3,5/E:(5,6)/CRV:2.3,3.3,8.1,10.1/rA:14ClClOOO1O1CCC3C3HHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5322.inp" -scrdir="/scratch/" chk=000027363.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 000027363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 16 16 16 16 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 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 3 3 4 4 5 6 7 7 8 8 8 7 7 9 13 10 14 9 10 8 9 10 11 12 1.793 1.7949 1.3603 0.9808 1.3563 0.981 1.2249 1.2243 1.5308 1.5217 1.5134 1.0981 1.098 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 9 10 1 1 1 2 2 8 7 7 7 10 10 11 3 3 5 4 4 6 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 14 2 8 9 8 9 9 10 11 12 11 12 12 5 7 7 6 8 8 111.8377 111.9215 107.3283 110.7288 108.6585 109.5236 107.4706 112.9274 113.7282 111.1478 111.3327 107.2631 107.4367 105.4906 121.8624 112.8929 125.2215 123.1828 112.8167 123.9984 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 13 13 14 14 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 7 7 11 11 12 12 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 7 6 8 10 11 12 10 11 12 10 11 12 3 5 3 5 3 5 4 6 4 6 4 6 0.5586 178.8915 -0.1289 -179.6318 62.1097 -59.0619 -176.3523 -179.721 59.1074 -58.183 -59.9962 178.8322 61.5418 178.4684 -3.2647 62.6291 -119.104 -58.2706 119.9963 86.7866 -92.7116 -149.8961 30.6057 -36.8947 143.6071 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 68 100 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= 2926 NPrTT= 14416 LenC2= 2707 LenP2D= 9157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00465 0.01207 0.02068 0.02224 0.03964 0.04135 0.04991 0.05193 0.06175 0.08170 0.09277 0.13660 0.14435 0.15812 0.16159 0.18690 0.20008 0.22550 0.24081 0.24534 0.25005 0.25714 0.27176 0.27915 0.29290 0.30767 0.33828 0.33916 0.34575 0.47012 0.50495 0.51310 0.52954 0.88224 0.92174 RFO step: Lambda=-1.60164658D-07. 1 2 3 0.00186332 0.00000263 0.00000000 0.00000224 0.00000050 0.00000050 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 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 3.50684 3.59694 2.63612 1.87885 2.63861 1.88059 2.34148 2.35352 2.89485 2.91907 2.88081 2.08162 2.08979 1.91128 1.92661 1.88963 1.92701 1.91406 1.86874 1.82939 2.02766 2.01244 1.91270 1.88667 1.87871 1.88452 1.88511 2.16629 1.89658 2.21954 2.14875 1.95054 2.18330 -0.00519 -3.10705 0.04836 -3.12891 1.04244 -1.08000 -3.13053 3.09589 0.97345 -1.07708 -1.15082 3.00992 0.95939 -2.91193 0.27094 1.34612 -1.75419 -0.71213 2.47074 0.57978 -2.59833 2.72046 -0.45766 -1.53160 1.57347 -0.00005 -0.00001 0.00007 -0.00003 0.00011 -0.00004 -0.00007 -0.00004 0.00011 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00008 0.00006 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00014 0.00005 0.00001 0.00022 0.00000 -0.00003 -0.00005 0.00009 0.00001 -0.00011 -0.00005 0.00000 -0.00004 -0.00016 -0.00001 -0.00012 -0.00010 0.00005 0.00011 0.00009 -0.00038 0.00013 -0.00015 0.00003 0.00016 0.00025 -0.00001 -0.00006 0.00006 0.00006 -0.00034 0.00028 -0.00034 -0.00011 0.00035 0.00037 -0.00059 -0.00047 -0.00075 -0.00063 -0.00051 -0.00080 -0.00041 -0.00029 -0.00057 0.00080 0.00104 0.00079 0.00104 0.00061 0.00085 0.00072 0.00074 0.00066 0.00067 0.00105 0.00107 -0.00020 -0.00004 0.00014 -0.00009 0.00006 -0.00008 -0.00013 -0.00006 0.00027 -0.00021 0.00007 0.00000 0.00000 -0.00020 0.00029 0.00001 0.00027 0.00021 -0.00052 -0.00012 0.00011 0.00061 -0.00029 0.00000 0.00012 -0.00014 -0.00037 0.00001 -0.00002 -0.00001 -0.00010 0.00017 -0.00008 -0.00022 0.00023 0.00069 0.00016 0.00057 0.00020 0.00080 0.00042 0.00005 0.00065 -0.00004 -0.00041 0.00020 0.00213 0.00260 0.00209 0.00255 0.00276 0.00322 -0.00282 -0.00336 -0.00268 -0.00323 -0.00313 -0.00367 -0.00016 0.00009 0.00019 -0.00008 0.00028 -0.00008 -0.00016 -0.00011 0.00036 -0.00019 -0.00004 -0.00005 0.00001 -0.00024 0.00013 0.00000 0.00014 0.00011 -0.00046 -0.00001 0.00019 0.00023 -0.00015 -0.00015 0.00016 0.00002 -0.00012 0.00000 -0.00008 0.00005 -0.00004 -0.00018 0.00020 -0.00057 0.00012 0.00104 0.00053 -0.00002 -0.00027 0.00005 -0.00022 -0.00046 -0.00015 -0.00045 -0.00070 -0.00038 0.00292 0.00364 0.00288 0.00360 0.00336 0.00408 -0.00210 -0.00263 -0.00203 -0.00255 -0.00208 -0.00260 3.50668 3.59703 2.63631 1.87877 2.63888 1.88050 2.34131 2.35341 2.89521 2.91888 2.88077 2.08157 2.08980 1.91103 1.92674 1.88963 1.92715 1.91416 1.86828 1.82938 2.02786 2.01267 1.91254 1.88652 1.87887 1.88454 1.88498 2.16629 1.89650 2.21959 2.14870 1.95036 2.18350 -0.00576 -3.10693 0.04940 -3.12837 1.04242 -1.08027 -3.13048 3.09567 0.97298 -1.07723 -1.15127 3.00923 0.95902 -2.90901 0.27458 1.34900 -1.75060 -0.70877 2.47482 0.57768 -2.60096 2.71843 -0.46021 -1.53368 1.57087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000035 0.007781 0.001863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.232149e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 5 6 7 7 8 8 8 7 7 9 13 10 14 9 10 8 9 10 11 12 1.8557 1.9034 1.395 0.9942 1.3963 0.9952 1.2391 1.2454 1.5319 1.5447 1.5245 1.1015 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 9 10 1 1 1 2 2 8 7 7 7 10 10 11 3 3 5 4 4 6 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 14 2 8 9 8 9 9 10 11 12 11 12 12 5 7 7 6 8 8 109.5082 110.3864 108.2678 110.4093 109.6675 107.0709 104.8165 116.1766 115.3042 109.5896 108.0984 107.6423 107.9749 108.0086 124.119 108.6662 127.1703 123.1141 111.7575 125.0938 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D24 13 13 14 14 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 7 7 11 11 12 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 5 7 6 8 10 11 12 10 11 12 10 11 12 3 5 3 5 3 5 4 6 4 6 4 -0.2974 -178.0209 2.7709 -179.2732 59.7276 -61.8794 -179.3661 177.3814 55.7744 -61.7123 -65.9371 172.4559 54.9693 -166.8414 15.5238 77.1269 -100.5079 -40.8023 141.5629 33.2191 -148.8734 155.8706 -26.2219 -87.7544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.94639999999993 AuxInfo=1/0/N:8,10,9,7,1,2,4,6,3,5/E:(5,6)/CRV:2.3,3.3,8.1,10.1/rA:14ClClOOO1O1CCC3C3HHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;; 0.000000 2.890310 0.000000 3.949696 3.038989 0.000000 4.150383 4.768454 3.240121 0.000000 2.888367 3.640821 2.260506 3.623178 0.000000 3.354289 4.896756 4.692331 2.270631 4.386077 0.000000 1.793021 1.794940 2.403377 3.221936 2.442496 3.323675 0.000000 2.738837 2.720600 2.950802 2.391981 3.518121 2.420970 1.530793 0.000000 2.697429 2.679031 1.360283 3.118040 1.224904 3.993187 1.521659 2.544333 0.000000 3.202390 4.120012 3.560961 1.356256 3.673881 1.224259 2.549125 1.513366 3.067327 0.000000 2.942245 2.918301 3.953114 3.244154 4.437108 2.582095 2.182188 1.098069 3.497401 2.117151 0.000000 3.722893 2.912892 2.698329 2.484845 3.951626 3.197604 2.184441 1.097984 2.830127 2.119358 1.747953 0.000000 4.648023 3.913146 0.980833 3.665875 2.375308 5.337226 3.273355 3.847044 1.950640 4.233061 4.885993 3.582798 0.000000 4.730943 5.689523 4.070910 0.981021 4.159050 2.395299 4.062028 3.262868 3.883355 1.948150 4.008352 3.431859 4.356343 0.000000 1.2031639 0.8308287 0.7156571 -18.78388 -10.07064 -10.06042 -10.05553 -9.95305 -9.20771 -9.19987 -7.03405 -7.02644 -7.01916 -7.01901 -7.01138 -7.01086 -1.06543 -1.05907 -0.97670 -0.97110 -0.87498 -0.77471 -0.73909 -0.66975 -0.60898 -0.56871 -0.50040 -0.48136 -0.47059 -0.43956 -0.43213 -0.42273 -0.40957 -0.39594 -0.38218 -0.36507 -0.35282 -0.31261 -0.30303 -0.30078 -0.29906 -0.28278 -0.27271 -0.25469 -0.25062 -0.09469 -0.07361 -0.03882 -0.00556 0.01923 0.02970 0.10040 0.11376 0.13206 0.14435 0.15414 0.17470 0.19919 0.23337 0.23889 0.26969 0.29425 0.31427 0.33340 0.34873 0.36165 0.37281 0.39360 0.40829 0.43934 0.46641 0.49254 0.50600 0.56309 0.56657 0.57485 0.60403 0.61849 0.62793 0.65416 0.66440 0.68613 0.71179 0.71630 0.73856 0.76321 0.78780 0.81466 0.81900 0.83472 0.84800 0.89595 0.93654 0.96232 0.97686 1.01092 1.07295 1.10718 1.12507 1.27264 1.54879 1.58138 1.65858 1.69912 5.86535 5.87605 5.88415 5.89528 5.90014 5.90336 8.66560 8.78140 22.30813 22.42348 22.52043 22.59708 41.42460 41.43278 41.50843 41.51884 217.55274 217.67917 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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|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 -100.72721 -100.71957 -18.83716 -18.83543 -18.79313 -18.78388 -10.07064 -10.06042 -10.05553 -9.95305 -9.20771 -9.19987 -7.03405 -7.02644 -7.01916 -7.01901 -7.01138 -7.01086 -1.06543 -1.05907 -0.97670 -0.97110 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22398 0.97477 1.01055 1.09413 0.91184 1.80323 1.79523 1.78920 0.22676 0.22770 0.22829 0.93536 0.83101 0.75282 0.91614 0.76775 0.61961 0.74385 1.22399 0.97466 1.01079 1.09111 0.91587 1.79161 1.79961 1.79661 0.22807 0.22732 0.22761 0.78386 0.88681 0.84770 0.68403 0.85515 0.77913 1.13227 0.85947 0.95044 0.86718 1.24853 1.03375 1.19682 0.47440 0.22384 0.39506 1.13229 0.85944 0.95276 0.86356 1.18062 1.06275 1.23454 0.39283 0.24903 0.46106 1.13253 0.85913 0.98065 0.83938 1.02099 1.26947 1.09403 0.35758 0.40296 0.22362 1.13251 0.85916 0.97928 0.83732 1.10973 1.24097 1.03840 0.29253 0.38363 0.31322 1.17450 0.81377 0.71336 0.88592 0.86284 0.84915 0.81623 0.15640 0.20269 0.15104 1.17420 0.81417 0.72776 0.61823 0.83407 0.97032 0.90326 0.01643 0.19725 0.13439 1.17454 0.81400 0.80733 0.12218 0.76016 0.86771 0.84184 0.16229 0.05091 0.07176 1.17457 0.81399 0.80984 0.20784 0.86984 0.80427 0.79239 0.13574 0.05999 0.14540 0.50379 0.20506 0.50353 0.21770 0.47310 0.12760 0.47528 0.13364 -0.5152 -2.9085 2.5053 3.8732 -70.8417 -64.3429 -74.9199 2.9284 -0.1846 1.5116 -0.8068 5.6920 -4.8851 2.9284 -0.1846 1.5116 -43.0001 -86.5341 5.0428 -11.8749 -50.1028 6.1513 -24.6319 -10.3618 0.7684 -9.7471 -1020.8782 -606.1344 -440.9142 -8.7369 -37.3288 -93.5810 4.2664 -27.0169 0.5297 -238.3224 -253.5453 -187.7784 16.9483 2.7189 -14.4326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.94639999999993 AuxInfo=1/0/N:8,10,9,7,1,2,4,6,3,5/E:(5,6)/CRV:2.3,3.3,8.1,10.1/rA:14ClClOOO1O1CCC3C3HHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.046507 0.000000 4.017472 3.192049 0.000000 3.352330 4.647229 3.094809 0.000000 3.036089 3.571051 2.328140 3.356205 0.000000 4.118378 5.192462 4.632158 2.323952 5.328599 0.000000 1.855742 1.903418 2.389852 2.804903 2.496834 3.708765 0.000000 2.788036 2.771567 2.828175 2.419018 3.715754 2.461330 1.531887 0.000000 2.785580 2.740966 1.394975 2.790051 1.239056 4.480400 1.544707 2.611618 0.000000 3.243465 4.211912 3.458727 1.396290 4.107987 1.245429 2.582049 1.524459 3.235872 0.000000 2.982386 2.883587 3.831285 3.303521 4.594755 2.616918 2.166012 1.101545 3.538536 2.134304 0.000000 3.761578 2.920303 2.466790 2.891621 4.029753 2.969183 2.149918 1.105869 2.809147 2.141830 1.785934 0.000000 4.737279 4.001588 0.994242 3.624607 2.423622 5.399000 3.270456 3.788581 1.964888 4.241363 4.814592 3.408451 0.000000 4.061979 5.626871 3.973317 0.995163 4.110359 2.426321 3.768143 3.292898 3.709401 1.976883 4.063655 3.749511 4.380104 0.000000 1.1714227 0.7645125 0.7017133 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= 122 122 122 122 122 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 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= 2926 NPrTT= 14416 LenC2= 2696 LenP2D= 9087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1374.85870731635 -1374.17499326176 0.683714054590 -1374.71086730798 -0.535874046218 -1375.09337100356 -0.382503695579 -1375.07168548288 0.021685520676 -1375.11743330303 -0.045747820143 -1375.13753188018 -0.020098577151 -1375.13898896687 -0.001457086694 -1375.13906983149 -0.000080864615 -1375.13908546577 -0.000015634284 -1375.13908601771 -0.000000551941 -1375.13923515417 -0.000149136453 -1375.13923534818 -0.000000194018 -1375.13923522496 0.000000123225 -1375.13923536683 -0.000000141873 -1375.13923536858 -0.000000001748 -1375.13923536874 -0.000000000156 -1375.13923536877 -0.000000000037 -1375.13923536877 0.000000000003 -1375.13923537 19 1.371338338713e+03 -4.758840644927e+03 1.260963556187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078067. IVT= 66442 IEndB= 66442 NGot= 4160749568 MDV= 4130648002 LenX= 4130648002 LenY= 4130632185 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02699701e-01 -1.14429275e+00 9.85665583e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 8 8 8 8 6 6 6 6 1 1 1 1 -0.007872526 0.016451065 -0.024206317 0.026044278 0.012797636 0.025732763 -0.001257772 0.004394959 0.029176295 0.011699444 -0.027412559 0.011235266 0.004118922 -0.006702556 -0.033010133 -0.028401255 0.019458768 -0.018750219 -0.015361954 -0.012045028 0.006300787 -0.006910275 -0.003453745 0.014313317 -0.002551689 -0.005479581 0.001025935 0.016366166 0.012688440 0.005029985 0.002758017 0.005523360 -0.004972747 0.008226680 -0.004873339 0.000533488 0.002373344 -0.008140663 -0.005544807 -0.009231379 -0.003206758 -0.006863613 0.033010133 0.014288531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1375.15427810532 -1375.15432282489 -0.000044719567 -1375.15432093943 0.000001885464 -1375.15432344596 -0.000002506536 -1375.15432349448 -0.000000048520 -1375.15432352214 -0.000000027658 -1375.15432352313 -0.000000000986 -1375.15432352338 -0.000000000255 -1375.15432352340 -0.000000000020 -1375.15432352342 -0.000000000016 -1375.15432352 10 1.370667173042e+03 -4.730598050288e+03 1.247290510762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078067. IVT= 66442 IEndB= 66442 NGot= 4160749568 MDV= 4130648002 LenX= 4130648002 LenY= 4130632185 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= 7750 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 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 -100.725605 -100.725251 -18.840031 -18.837826 -18.798068 -18.793541 -10.075833 -10.068748 -10.063256 -9.961259 -9.204115 -9.204024 -7.030656 -7.030639 -7.015936 -7.015896 -7.015773 -7.015262 -1.050361 -1.044097 -0.971471 -0.965396 -0.849692 -0.765272 -0.736700 -0.664918 -0.599622 -0.561027 -0.497298 -0.474373 -0.461263 -0.438986 -0.427507 -0.423855 -0.406493 -0.394283 -0.372724 -0.368982 -0.356817 -0.312253 -0.300975 -0.299445 -0.294403 -0.286067 -0.277285 -0.261956 -0.257637 -0.112383 -0.082561 -0.063961 -0.025961 0.012716 0.023102 0.091152 0.094053 0.112985 0.136233 0.160610 0.163295 0.190161 0.217653 0.238292 0.273309 0.292683 0.303073 0.318857 0.328466 0.353155 0.362975 0.390540 0.399515 0.439873 0.463729 0.475356 0.493391 0.560628 0.564942 0.578400 0.604894 0.620626 0.644806 0.649657 0.671217 0.690715 0.709972 0.723033 0.735623 0.768281 0.770462 0.797307 0.804375 0.820629 0.852271 0.869114 0.919799 0.940953 0.959448 1.053062 1.093226 1.116980 1.180573 1.286301 1.536507 1.618581 1.657282 1.685412 5.856220 5.877144 5.884504 5.892824 5.902182 5.908974 8.634950 8.732388 22.316054 22.383508 22.501134 22.586460 41.417103 41.436484 41.501052 41.511096 217.514792 217.615930 137.016967 137.016914 29.115935 29.116085 29.116603 29.116896 15.957500 15.958101 15.960418 15.954791 21.398565 21.398236 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105.842847 105.842098 561.731475 561.841924 1.370667173042D+03 PT714.800S 2017-04-30T04:37:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O O O C C C C H H H H 0.147764 0.132221 -0.381755 -0.388883 -0.180334 -0.186751 -0.625904 -0.390081 0.327283 0.186140 0.291143 0.278778 0.399301 0.391077 0.00000 -18.79354 -10.07583 -10.06875 -10.06326 -9.96126 -9.20412 -9.20402 -7.03066 -7.03064 -7.01594 -7.01590 -7.01577 -7.01526 -1.05036 -1.04410 -0.97147 -0.96540 -0.84969 -0.76527 -0.73670 -0.66492 -0.59962 -0.56103 -0.49730 -0.47437 -0.46126 -0.43899 -0.42751 -0.42386 -0.40649 -0.39428 -0.37272 -0.36898 -0.35682 -0.31225 -0.30098 -0.29944 -0.29440 -0.28607 -0.27729 -0.26196 -0.25764 -0.11238 -0.08256 -0.06396 -0.02596 0.01272 0.02310 0.09115 0.09405 0.11299 0.13623 0.16061 0.16329 0.19016 0.21765 0.23829 0.27331 0.29268 0.30307 0.31886 0.32847 0.35316 0.36297 0.39054 0.39951 0.43987 0.46373 0.47536 0.49339 0.56063 0.56494 0.57840 0.60489 0.62063 0.64481 0.64966 0.67122 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-0.00012 -0.00004 0.00003 0.02788 0.08605 0.00015 -0.08951 -0.01734 0.00579 -0.05962 0.04248 -0.18872 0.06776 -0.07103 -0.03308 0.02389 -0.04937 -0.05031 -0.05429 -0.05514 -0.05303 -0.05004 -0.00072 -0.11954 -0.00864 -0.00092 -0.00243 -0.01379 -0.00092 -0.00017 0.00164 -0.00607 -0.02023 0.00460 -0.00721 0.02303 0.14531 -0.14228 -0.02516 0.05460 -0.02018 -0.04486 -0.10872 -0.01699 -0.00177 0.00694 -0.00467 0.00649 -0.03485 0.04043 0.01395 0.02634 -0.09624 -0.08101 0.00611 0.01858 0.12211 -0.04356 0.03081 -0.00760 -0.10555 -0.06335 -0.02003 -0.04374 -0.29374 0.02829 -0.03602 -0.00544 -0.25984 -0.02586 0.23755 0.08489 -0.18211 0.06161 -0.51625 -0.31998 0.45425 0.16040 0.47207 -0.27410 -0.01034 0.15002 -0.05377 0.00318 0.10258 -0.83754 -0.06471 -0.49947 0.11149 -0.36590 0.26144 -0.00904 0.00265 -0.00228 -0.00162 0.01415 -0.01092 0.00003 0.01126 -0.02036 0.00159 0.00801 0.00108 -0.02550 0.00027 0.00999 0.00805 0.00000 0.00238 0.00003 0.00000 -0.00003 0.00042 -0.00002 -0.00005 0.00062 -0.00061 0.00053 0.00143 0.00095 0.00010 -0.00004 -0.00012 0.00006 0.00047 0.00018 -0.00009 0.00191 0.00939 -0.00269 0.00590 -0.00801 0.00050 -0.02351 0.01893 -0.08358 0.03192 -0.04425 -0.02563 -0.00725 -0.03213 -0.01772 -0.02941 -0.04452 -0.03199 -0.03464 -0.00087 -0.07900 0.00082 -0.00742 0.00642 -0.01833 0.00537 0.00717 0.01064 -0.02892 -0.07293 0.01847 -0.01119 0.12051 0.91830 -0.96804 -0.35558 0.37611 -0.25786 -0.23619 -0.76103 0.02988 -0.10135 -0.17923 0.19113 0.02661 -0.13367 0.49001 0.52679 0.09369 -0.43011 0.36846 -0.05517 0.25924 0.36838 -0.25755 -0.12121 0.00729 -0.09826 -0.12040 -0.03900 0.05377 -0.16568 -0.01270 -0.14401 -0.29657 0.21043 -0.07708 -0.41473 0.00169 0.42217 0.21157 1.27038 0.56232 -0.54661 -0.40039 -1.14747 0.20112 0.56916 -0.73992 -0.29732 -0.14259 -0.01824 -0.13862 -0.59169 0.26430 0.18823 0.30714 -0.08761 0.01731 -0.00357 0.00569 0.00048 -0.03666 0.03397 -0.04324 0.04948 -0.02289 -0.04269 -0.03966 -0.05604 -0.00793 0.00144 -0.00020 -0.00135 -0.00954 0.00948 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22398 0.97482 1.01095 1.09449 0.91874 1.80219 1.79764 1.78693 0.22713 0.22765 0.22875 0.91869 0.85932 0.72036 0.91922 0.84093 0.61772 0.74387 1.22397 0.97489 1.01107 1.09308 0.92009 1.79095 1.79783 1.79773 0.22855 0.22796 0.22784 0.76985 0.85821 0.85810 0.71445 0.85685 0.84176 1.13235 0.85939 0.95347 0.88759 1.24971 1.04624 1.15350 0.48495 0.26036 0.38385 1.13236 0.85940 0.95320 0.88575 1.16739 1.11543 1.16650 0.39559 0.34402 0.39673 1.13257 0.85908 0.98444 0.84548 1.02292 1.24709 1.09656 0.33615 0.39550 0.25638 1.13256 0.85911 0.98100 0.85063 1.09000 1.17407 1.10526 0.22738 0.40010 0.39027 1.17473 0.81373 0.72013 0.89034 0.82536 0.82275 0.78157 0.14012 0.17201 0.15262 1.17423 0.81417 0.72963 0.62108 0.82846 0.96244 0.90499 0.01186 0.20016 0.14407 1.17464 0.81400 0.80824 0.15965 0.76093 0.85260 0.81394 0.14936 0.05621 0.06105 1.17469 0.81401 0.81217 0.22929 0.90680 0.76341 0.74961 0.09112 0.10682 0.13500 0.50103 0.20352 0.49708 0.20854 0.46892 0.13433 0.46810 0.13571 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O O O C C C C H H H H 0.086638 0.062948 -0.411415 -0.416362 -0.176170 -0.210402 -0.493350 -0.391095 0.349374 0.217071 0.295451 0.294379 0.396746 0.396186 0.00000 -1.76726741e-01 -9.76520310e-01 5.93878940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4492 -2.4821 1.5095 2.9396 -77.0903 -63.9516 -73.3255 2.1708 7.6675 -1.5172 -5.6345 7.5042 -1.8697 2.1708 7.6675 -1.5172 -17.8708 -76.0678 5.2740 -11.8433 -40.9810 -10.2008 -23.7889 -12.1100 6.4174 -9.1014 -1205.9331 -568.3240 -468.3124 3.1523 80.8672 -79.6506 -15.6467 19.0377 -10.2941 -254.8638 -272.2224 -181.1288 -2.4953 28.1840 -3.9960 0 -1375.1543235 4.922E-9 6.392E-5 -4.1890881,5.5791719,-1.3900838,1.6139181,5.7006012,-1.1280012 C01 [X(C4H4Cl2O4)] -0.1767267 -0.9765203 0.5938789 @ -0.000002217 -0.000027753 0.000039573 -0.000032337 0.000015483 0.000008341 0.000002647 -0.000048163 0.000086792 0.000022038 -0.000127749 -0.000037833 0.000019748 0.000045821 0.000066218 0.000028204 -0.000055756 0.000012728 0.000130263 0.000001664 -0.000129081 -0.000091241 -0.000049645 0.000057341 -0.000039012 -0.000000536 -0.000153468 -0.000112952 0.000187911 0.000059286 0.000014630 -0.000000748 0.000004267 0.000025165 0.000006118 0.000001123 -0.000003225 0.000040135 -0.000017698 0.000038291 0.000013217 0.000002411 182.94639999999993 AuxInfo=1/0/N:8,10,9,7,1,2,4,6,3,5/E:(5,6)/CRV:2.3,3.3,8.1,10.1/rA:14ClClOOO1O1CCC3C3HHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000027363 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.94639999999993 0 1 AuxInfo=1/0/N:8,10,9,7,1,2,4,6,3,5/E:(5,6)/CRV:2.3,3.3,8.1,10.1/rA:14ClClOOO1O1CCC3C3HHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21509.inp" -scrdir="/scratch/" chk=000027363-Freq.chk nprocshared=8 mem=31GB #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 000027363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 16 16 16 16 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 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| 0.000251 0.000084 0.021231 0.006385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.586587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.4861006698 124 280 124 47 47 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 0 182.94639999999993 AuxInfo=1/0/N:8,10,9,7,1,2,4,6,3,5/E:(5,6)/CRV:2.3,3.3,8.1,10.1/rA:14ClClOOO1O1CCC3C3HHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.046506 0.000000 4.017472 3.192049 0.000000 3.352331 4.647229 3.094809 0.000000 3.036089 3.571051 2.328140 3.356206 0.000000 4.118378 5.192461 4.632157 2.323951 5.328599 0.000000 1.855741 1.903418 2.389853 2.804903 2.496834 3.708764 0.000000 2.788036 2.771567 2.828175 2.419019 3.715754 2.461330 1.531887 0.000000 2.785580 2.740965 1.394974 2.790052 1.239056 4.480400 1.544708 2.611619 0.000000 3.243464 4.211912 3.458727 1.396290 4.107987 1.245428 2.582049 1.524460 3.235872 0.000000 2.982385 2.883587 3.831285 3.303521 4.594755 2.616918 2.166012 1.101544 3.538536 2.134304 0.000000 3.761578 2.920303 2.466790 2.891621 4.029753 2.969182 2.149919 1.105870 2.809148 2.141830 1.785934 0.000000 4.737278 4.001587 0.994242 3.624607 2.423622 5.398999 3.270457 3.788581 1.964888 4.241364 4.814592 3.408451 0.000000 4.061979 5.626871 3.973317 0.995163 4.110359 2.426320 3.768143 3.292899 3.709401 1.976883 4.063655 3.749511 4.380104 0.000000 C4H4Cl2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.94639999999993 AuxInfo=1/0/N:8,10,9,7,1,2,4,6,3,5/E:(5,6)/CRV:2.3,3.3,8.1,10.1/rA:14ClClOOO1O1CCC3C3HHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;; 1.1714229 0.7645126 0.7017134 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= 2926 NPrTT= 14416 LenC2= 2696 LenP2D= 9087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1374.87592274914 -1373.96234689813 0.913575851010 -1374.67550975940 -0.713162861271 -1375.12803372365 -0.452523964255 -1375.11929899350 0.008734730147 -1375.12455562229 -0.005256628790 -1375.15189019278 -0.027334570483 -1375.15418953793 -0.002299345148 -1375.15438236341 -0.000192825485 -1375.15439757225 -0.000015208843 -1375.15439869860 -0.000001126345 -1375.15430940626 0.000089292342 -1375.15430945830 -0.000000052046 -1375.15430924844 0.000000209858 -1375.15430953883 -0.000000290388 -1375.15430954258 -0.000000003743 -1375.15430954277 -0.000000000189 -1375.15430954278 -0.000000000010 -1375.15430954280 -0.000000000024 -1375.15430954 19 1.370667122500e+03 -4.730598031307e+03 1.247290498595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078267. IVT= 66642 IEndB= 66642 NGot= 4160749568 MDV= 4130647802 LenX= 4130647802 LenY= 4130631985 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= 7750 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= 4160749300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31037597. 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= 7750 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= 8.04D-15 2.22D-09 XBig12= 1.24D+02 4.51D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.04D-15 2.22D-09 XBig12= 6.38D+01 1.59D+00. 42 vectors produced by pass 2 Test12= 8.04D-15 2.22D-09 XBig12= 3.24D-01 8.41D-02. 42 vectors produced by pass 3 Test12= 8.04D-15 2.22D-09 XBig12= 5.43D-04 2.62D-03. 38 vectors produced by pass 4 Test12= 8.04D-15 2.22D-09 XBig12= 1.65D-07 4.34D-05. 9 vectors produced by pass 5 Test12= 8.04D-15 2.22D-09 XBig12= 3.61D-11 8.00D-07. 3 vectors produced by pass 6 Test12= 8.04D-15 2.22D-09 XBig12= 1.36D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 218 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.264 0.251 68.374 -5.276 2.458 74.008 134.421 6.980 114.652 -8.609 9.797 156.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT249.800S 2017-04-30T04:38:37.000+02:00 -100.72561 -100.72525 -18.84004 -18.83783 -18.79807 -18.79354 -10.07583 -10.06875 -10.06326 -9.96126 -9.20412 -9.20402 -7.03065 -7.03064 -7.01594 -7.01590 -7.01578 -7.01526 -1.05036 -1.04410 -0.97147 -0.96540 -0.84969 -0.76527 -0.73670 -0.66492 -0.59962 -0.56103 -0.49730 -0.47437 -0.46127 -0.43899 -0.42751 -0.42386 -0.40649 -0.39428 -0.37272 -0.36898 -0.35682 -0.31226 -0.30098 -0.29945 -0.29440 -0.28607 -0.27728 -0.26196 -0.25764 -0.11238 -0.08256 -0.06396 -0.02596 0.01271 0.02310 0.09115 0.09405 0.11299 0.13622 0.16060 0.16330 0.19016 0.21765 0.23829 0.27332 0.29267 0.30306 0.31882 0.32846 0.35315 0.36294 0.39058 0.39951 0.43986 0.46373 0.47534 0.49340 0.56063 0.56494 0.57840 0.60490 0.62064 0.64480 0.64966 0.67125 0.69072 0.70998 0.72304 0.73565 0.76830 0.77048 0.79729 0.80438 0.82060 0.85226 0.86912 0.91980 0.94092 0.95945 1.05306 1.09322 1.11698 1.18061 1.28629 1.53650 1.61859 1.65729 1.68540 5.85631 5.87716 5.88451 5.89282 5.90223 5.90896 8.63494 8.73238 22.31605 22.38351 22.50114 22.58647 41.41709 41.43648 41.50105 41.51110 217.51479 217.61593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O O O C C C C H H H H 0.086629 0.062928 -0.411399 -0.416353 -0.176191 -0.210394 -0.493267 -0.391195 0.349360 0.217118 0.295447 0.294382 0.396750 0.396187 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 O O C C C C 0.086629 0.062928 -0.014649 -0.020166 -0.176191 -0.210394 -0.493267 0.198634 0.349360 0.217118 0.00000 -3.49885901e-01 9.25154077e-01 -5.99300912e-01 7.92640417e+01 2.50855326e-01 6.83737861e+01 -5.27589703e+00 2.45813085e+00 7.40080419e+01 -10.7226 -7.6258 0.0023 0.0029 0.0033 5.4290 37.9450 75.5514 100.6462 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 37.8962 75.5483 100.6407 116.8853 173.6553 200.6928 239.3029 271.8279 303.9066 366.8538 390.4288 493.1675 519.5762 554.6803 572.7091 629.7406 646.3418 657.3399 766.7362 804.4802 850.9471 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