Gaussian 09 GINC-KIMIK2035 CBGUSER 000146032 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 111.50590000000001 0 1 AuxInfo=1/0/N:4,5,7,3,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.1/rA:14ClO1C3CCC3C3HHHHHHH/rB:;;s3;s3;s1s3;s2s6;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22677.inp" -scrdir="/scratch/" chk=000146032.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 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 3 3 3 4 4 4 5 5 5 6 7 6 7 4 5 6 8 9 10 11 12 13 7 14 1.735 1.2265 1.5106 1.5126 1.3498 1.0954 1.0955 1.0924 1.0945 1.0962 1.0923 1.4889 1.0986 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 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 1 1 3 2 2 6 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 3 7 7 6 14 14 111.7701 124.547 123.6814 110.0716 109.9425 113.9794 108.3874 107.2117 107.0516 110.1255 110.5334 113.3818 107.9006 109.2717 105.3983 122.8418 114.0712 123.0765 123.4455 119.7773 116.7632 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 9 10 8 9 10 11 12 13 11 12 13 1 7 1 7 2 14 2 14 -62.6816 56.6481 176.8331 117.7461 -122.9241 -2.7392 -88.2369 30.8947 148.9841 91.3396 -149.5287 -31.4393 1.2451 179.9994 -178.2775 0.4768 -0.2513 178.3872 -179.105 -0.4665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 64 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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= 1772 LenP2D= 6352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00168 0.00901 0.01454 0.01954 0.02594 0.06100 0.06831 0.07000 0.07148 0.07460 0.13582 0.15575 0.16008 0.16043 0.16060 0.16385 0.16432 0.16729 0.23515 0.24486 0.27007 0.27911 0.30727 0.32353 0.33444 0.33576 0.33780 0.34058 0.34246 0.34313 0.34450 0.34706 0.40003 0.57224 0.89940 RFO step: Lambda=-4.57951422D-08. 1 2 3 0.00248533 0.00000523 0.00000000 0.00000528 0.00000146 0.00000146 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 3.46189 2.37705 2.86120 2.87049 2.60006 2.09471 2.08541 2.08304 2.09259 2.09168 2.07786 2.79168 2.10733 2.00040 2.13140 2.15131 1.92215 1.93356 1.95436 1.87737 1.86293 1.91062 1.91283 1.90684 2.00395 1.85954 1.88880 1.88636 2.08473 1.99007 2.20838 2.19351 2.10241 1.98725 -1.66430 0.41051 2.54892 1.46442 -2.74396 -0.60555 -1.13333 0.89811 3.02010 2.02131 -2.23045 -0.10845 -0.00942 3.12873 3.11818 -0.02686 -0.00312 3.13157 -3.14143 -0.00673 -0.00002 0.00006 0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00026 0.00011 -0.00003 -0.00008 0.00008 0.00008 0.00006 -0.00014 0.00001 0.00002 0.00001 -0.00010 -0.00002 -0.00015 0.00015 -0.00001 -0.00017 -0.00014 0.00025 -0.00042 0.00029 0.00016 0.00003 -0.00002 0.00001 -0.00002 0.00006 -0.00007 0.00028 0.00008 -0.00036 0.00003 -0.00009 0.00006 0.00536 0.00465 0.00494 0.00478 0.00408 0.00436 -0.00167 -0.00169 -0.00179 -0.00109 -0.00111 -0.00120 -0.00024 -0.00003 -0.00087 -0.00066 0.00018 0.00010 -0.00002 -0.00010 0.00004 -0.00001 0.00001 0.00005 0.00004 -0.00007 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00009 0.00013 -0.00004 0.00011 -0.00012 0.00001 -0.00004 0.00012 -0.00007 -0.00008 0.00015 0.00002 0.00000 -0.00010 0.00002 0.00015 -0.00014 -0.00001 -0.00003 0.00001 0.00002 0.00083 0.00077 0.00060 0.00072 0.00066 0.00049 -0.00071 -0.00068 -0.00053 -0.00060 -0.00057 -0.00042 0.00015 0.00056 0.00003 0.00044 0.00026 0.00034 -0.00013 -0.00005 -0.00022 0.00010 -0.00002 -0.00003 0.00012 0.00000 0.00010 -0.00012 0.00000 0.00001 0.00000 -0.00007 -0.00002 -0.00024 0.00028 -0.00005 -0.00005 -0.00025 0.00026 -0.00046 0.00041 0.00009 -0.00005 0.00012 0.00003 -0.00002 -0.00004 -0.00004 0.00043 -0.00006 -0.00037 -0.00001 -0.00008 0.00009 0.00619 0.00542 0.00554 0.00550 0.00473 0.00485 -0.00239 -0.00237 -0.00231 -0.00169 -0.00168 -0.00162 -0.00008 0.00053 -0.00083 -0.00022 0.00044 0.00044 -0.00015 -0.00015 3.46167 2.37715 2.86118 2.87046 2.60018 2.09472 2.08551 2.08292 2.09260 2.09169 2.07786 2.79161 2.10731 2.00017 2.13168 2.15126 1.92210 1.93330 1.95462 1.87691 1.86334 1.91071 1.91278 1.90696 2.00397 1.85952 1.88876 1.88632 2.08516 1.99001 2.20801 2.19350 2.10233 1.98734 -1.65811 0.41593 2.55446 1.46992 -2.73923 -0.60069 -1.13571 0.89573 3.01779 2.01961 -2.23212 -0.11007 -0.00950 3.12926 3.11734 -0.02708 -0.00268 3.13201 -3.14158 -0.00688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000020 0.007915 0.002485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.588775e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 4 4 5 5 5 6 7 6 7 4 5 6 8 9 10 11 12 13 7 14 1.832 1.2579 1.5141 1.519 1.3759 1.1085 1.1035 1.1023 1.1074 1.1069 1.0996 1.4773 1.1152 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 1 1 3 2 2 6 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 3 7 7 6 14 14 114.6147 122.12 123.2609 110.1313 110.7846 111.9767 107.5654 106.7378 109.4702 109.5973 109.2536 114.8177 106.5436 108.2201 108.0803 119.4461 114.0226 126.5311 125.6789 120.459 113.861 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 8 9 10 8 9 10 11 12 13 11 12 13 1 7 1 7 2 14 2 -95.3573 23.5203 146.0425 83.905 -157.2174 -34.6952 -64.9348 51.4576 173.039 115.8124 -127.7952 -6.2138 -0.5395 179.2629 178.6584 -1.5392 -0.179 179.4258 -179.9906 -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 0 111.50590000000001 AuxInfo=1/0/N:4,5,7,3,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.1/rA:14ClO1C3CCC3C3HHHHHHH/rB:;;s3;s3;s1s3;s2s6;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.926796 0.000000 2.715204 3.613967 0.000000 3.154760 4.926816 1.510644 0.000000 4.143834 4.227651 1.512601 2.502987 0.000000 1.734993 2.394635 1.349812 2.533120 2.524784 0.000000 2.708220 1.226512 2.496528 3.914638 3.001302 1.488940 0.000000 3.875465 5.554506 2.148882 1.095381 2.774136 3.223805 4.514769 0.000000 3.916379 5.577777 2.147361 1.095527 2.724454 3.249997 4.532077 1.776826 0.000000 2.676129 5.028476 2.194734 1.092442 3.478200 2.722913 4.209491 1.761098 1.759401 0.000000 4.619693 4.582192 2.150655 2.989246 1.094549 3.054457 3.406982 3.462088 2.828268 3.933663 0.000000 4.840936 5.206535 2.157069 2.566915 1.096246 3.361974 3.986791 2.429529 2.715603 3.639138 1.771273 0.000000 4.471624 3.884709 2.189162 3.415557 1.092290 2.757964 2.716412 3.576878 3.786031 4.309809 1.783346 1.740904 0.000000 3.717662 2.012340 2.724457 4.234674 2.623112 2.212899 1.098568 4.733622 4.729992 4.767013 2.942380 3.611608 2.045918 0.000000 2.8373127 1.7800833 1.1092539 -9.91616 -9.90876 -9.18828 -7.01382 -7.00031 -6.99934 -0.97723 -0.82351 -0.75181 -0.66297 -0.64606 -0.56260 -0.49064 -0.45348 -0.42246 -0.42188 -0.37742 -0.37289 -0.37027 -0.36526 -0.35650 -0.33196 -0.31015 -0.27027 -0.22859 -0.21138 -0.10047 0.00947 0.01269 0.07796 0.09082 0.10865 0.12745 0.14021 0.15359 0.15882 0.16949 0.18245 0.20326 0.21278 0.24714 0.26432 0.26912 0.30071 0.30872 0.32622 0.33904 0.35587 0.38083 0.40192 0.43674 0.44116 0.45895 0.52297 0.53486 0.56578 0.63536 0.68093 0.69673 0.73033 0.74195 0.76010 0.81278 0.84122 0.87790 0.92711 1.00152 1.02334 1.07265 1.08913 1.09456 1.12545 1.20590 1.22562 1.32025 1.66472 5.87879 5.90479 5.91961 8.86999 22.31059 22.51785 22.58397 22.62119 22.71661 41.52632 217.78678 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70761 -18.76607 -9.98996 -9.96313 -9.95416 -9.91616 -9.90876 -9.18828 -7.01382 -7.00031 -6.99934 -0.97723 -0.82351 -0.75181 -0.66297 -0.64606 -0.56260 -0.49064 -0.45348 -0.42246 -0.42188 -0.37742 -0.37289 -0.37027 -0.36526 -0.35650 -0.33196 -0.31015 -0.27027 -0.22859 -0.21138 -0.10047 0.00947 0.01269 0.07796 0.09082 0.10865 0.12745 0.14021 0.15359 0.15882 0.16949 0.18245 0.20326 0.21278 0.24714 0.26432 0.26912 0.30071 0.30872 0.32622 0.33904 0.35587 0.38083 0.40192 0.43674 0.44116 0.45895 0.52297 0.53486 0.56578 0.63536 0.68093 0.69673 0.73033 0.74195 0.76010 0.81278 0.84122 0.87790 0.92711 1.00152 1.02334 1.07265 1.08913 1.09456 1.12545 1.20590 1.22562 1.32025 1.66472 5.87879 5.90479 5.91961 8.86999 22.31059 22.51785 22.58397 22.62119 22.71661 41.52632 217.78678 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00153 0.00000 0.00012 0.00185 0.02468 0.01885 0.00873 0.01195 -0.00165 0.01084 -0.00331 0.00494 -0.00505 0.00247 0.00015 0.00082 0.00265 0.00136 0.00165 -0.00002 -0.00060 -0.00002 0.00033 -0.00006 -0.00604 -0.00972 0.00049 0.00064 0.00272 -0.00197 -0.00121 -0.00341 -0.00294 0.00328 -0.00220 0.00063 -0.00016 -0.00542 0.00733 0.00321 -0.00269 -0.00008 0.00243 -0.00142 0.00359 0.00125 0.00369 -0.00109 0.00190 0.00530 -0.00600 -0.00419 -0.00860 -0.00306 -0.00079 -0.00051 0.00353 0.00416 0.00398 0.00900 -0.00005 -0.00099 0.00467 0.01345 -0.00315 -0.00138 0.00773 0.00040 0.00095 -0.02212 -0.00775 0.00619 0.00026 0.00008 -0.00473 -0.00031 0.11069 -0.00050 -0.00032 -0.00032 -0.00001 -0.00068 0.00000 -1.51606 0.67118 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.32929 0.00434 0.00001 0.00035 0.00559 0.07413 0.05667 0.02635 0.03601 -0.00495 0.03274 -0.00999 0.01497 -0.01533 0.00747 0.00046 0.00249 0.00804 0.00407 0.00497 -0.00005 -0.00178 -0.00007 0.00097 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-0.01279 -0.00373 0.00861 0.00192 0.00098 0.01713 0.00271 0.01658 0.00005 0.00112 0.00076 0.00012 0.00003 0.00036 0.00048 0.00042 -0.00016 0.00370 0.00074 0.00080 0.00011 -0.00008 -0.00016 -0.00966 -0.00742 0.00105 -0.00278 0.01987 -0.02925 -0.01461 0.01267 -0.07101 -0.00770 -0.03446 0.01165 0.06574 0.15514 0.04463 -0.04217 0.02359 -0.02772 0.07348 -0.05930 0.02810 0.11289 -0.16935 -0.79424 -0.28260 -0.71670 -0.14855 -1.39471 0.98823 -0.29487 0.20738 -0.59679 -0.16497 0.12565 0.39352 0.06549 0.83390 0.02058 -0.72692 -0.83870 -0.55993 0.09060 0.16357 -0.80282 0.04896 -0.49790 -0.59250 0.36184 -0.44805 -0.31316 -0.41727 -0.00560 -0.07424 -0.00557 0.12313 0.00741 0.15938 0.88921 0.80426 1.18791 -0.66208 -0.93042 -0.81787 1.24629 -1.22919 0.66853 0.08848 -0.49210 -1.10886 -0.16236 0.01264 -0.01375 0.01521 -0.05246 -0.06269 -0.00817 -0.12203 0.08955 0.03300 -0.03016 -0.01130 0.00000 -0.00004 -0.00018 -0.00016 -0.00015 -0.00031 -0.00013 -0.00008 -0.00007 -0.00001 -0.00002 0.00217 0.01478 -0.05147 -0.03433 0.10765 -0.03590 -0.01832 0.13568 -0.01507 -0.09289 -0.01095 0.11939 0.01646 -0.13270 -0.05779 0.14240 0.01742 0.02004 0.04018 0.03227 0.03353 0.04023 0.00232 -0.02519 -0.02426 0.04176 -0.05014 0.12273 -0.00160 -0.03411 -0.03565 -0.02404 -0.03813 0.02508 -0.00543 0.08666 -0.01344 0.06099 -0.08819 0.01953 -0.06622 0.01626 0.00830 -0.08238 0.03221 -0.08188 -0.07466 0.04335 -0.04866 -0.05814 -0.09049 -0.06472 -0.01679 0.08583 -0.04522 0.08871 -0.02991 -0.13663 -0.01315 0.00812 0.08761 -0.89362 0.46946 -0.10918 -0.63737 0.09909 0.14762 0.57696 0.71050 0.02754 0.00169 0.01059 0.00198 0.00643 0.01854 0.00175 0.01034 -0.00692 -0.00133 0.00405 0.00110 0.00002 0.00030 0.00061 0.00107 -0.00024 0.00353 0.00048 0.00063 0.00018 0.00019 -0.00018 -0.01052 -0.01338 0.00173 -0.00506 0.02148 -0.03356 0.00922 0.07054 0.00647 -0.05289 -0.03402 0.08880 -0.00352 -0.07661 -0.06093 0.12609 0.00855 0.01936 0.01636 -0.00858 0.11390 0.06016 0.09939 -0.84809 -0.36873 0.24544 -0.85840 1.33223 -0.42200 -0.07828 -0.36010 -0.65504 -1.07004 0.04626 0.07291 0.19461 -0.23165 0.98225 -1.37241 -0.01531 -0.01643 0.07069 0.32900 -0.01814 -0.34787 -0.12429 -0.45301 0.01485 -0.53900 0.22589 -0.53684 -0.15471 -0.20030 0.04646 0.13643 0.15788 0.08451 1.03363 0.61317 0.69275 -0.17561 1.59449 -0.71668 0.11424 1.24329 0.76458 -0.03621 -1.32156 -1.10825 -0.15985 -0.01841 -0.02857 0.01877 -0.04415 -0.07423 -0.00848 -0.09991 0.09669 0.05049 -0.02487 -0.00901 -0.00001 -0.00020 -0.00025 -0.00025 -0.00031 -0.00019 -0.00012 -0.00022 0.00000 0.00000 0.00004 0.03155 0.00830 -0.01624 -0.05827 -0.02836 -0.13157 0.18808 0.04808 -0.06068 0.06458 -0.08444 -0.02345 -0.01095 0.00985 -0.05256 -0.00897 -0.00025 -0.02889 0.00779 -0.16273 -0.00291 0.04285 0.05965 -0.03946 0.04856 -0.00102 -0.02628 -0.04086 -0.03073 0.00075 0.05412 0.06140 0.02005 -0.00009 -0.02906 -0.09349 -0.06805 -0.02765 0.05321 0.17575 -0.13314 -0.02421 -0.02587 0.05158 0.02260 0.01152 -0.00722 -0.02421 -0.07128 -0.00560 -0.12320 -0.02768 0.10549 0.07109 0.08470 0.06148 -0.03477 -0.17191 0.28978 0.07973 0.30775 -0.22704 0.43982 -0.33133 -0.29930 0.18580 0.43620 -1.09394 -0.48469 0.35162 -0.00051 -0.00139 -0.00707 0.01826 0.02689 0.00741 0.00194 -0.00137 0.00386 0.01725 0.00358 -0.00009 0.00085 0.00166 -0.00033 0.00229 0.00077 0.00025 -0.00247 0.00053 0.00005 -0.00124 -0.01104 0.00061 0.00017 -0.00520 0.00931 -0.04891 0.06784 0.02703 -0.01522 0.01118 -0.09722 -0.01450 -0.01375 0.00193 -0.10762 0.01774 0.00294 -0.02458 0.01893 -0.29076 -0.00057 0.13038 0.13076 -0.52032 0.13248 0.03945 -0.43143 -0.18292 -0.25237 -0.05387 0.56975 0.46183 -0.02307 0.02001 0.44220 -0.64457 -0.53111 -0.32112 0.34008 1.60270 -2.41292 -0.31752 0.17294 0.48730 -0.72890 1.15800 1.17265 0.60363 -0.24338 0.04471 -0.18647 -0.08319 1.00117 0.47279 0.85756 1.60025 -0.18265 0.23664 -0.91799 -0.24729 -1.51979 0.60144 -0.88817 0.64573 0.59285 -1.14764 -0.24961 3.09676 1.16944 -1.44687 -0.00303 -0.05094 0.13209 0.17488 -0.10040 -0.04174 -0.01335 0.00635 -0.09560 -0.10456 0.03779 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.22404 0.97452 1.00970 1.09026 0.92153 1.80198 1.78444 1.80217 0.22686 0.22837 0.22752 0.91945 0.69528 0.91439 0.90402 0.56859 0.95584 1.13253 0.85914 0.98090 0.84678 1.10228 1.34427 0.92872 0.21426 0.41959 0.33908 1.17449 0.81402 0.76315 0.32851 0.92252 0.90119 0.71443 -0.12962 -0.14924 0.18800 1.17417 0.81430 0.72628 0.71737 0.89449 0.92597 0.92792 0.18719 0.20057 0.21440 1.17416 0.81431 0.72512 0.72427 0.93562 0.87665 0.93719 0.23029 0.13099 0.23107 1.17440 0.81388 0.74736 0.65137 0.95074 0.78280 0.86295 0.05330 -0.02098 0.27269 1.17456 0.81395 0.79739 0.42737 0.87275 0.96255 0.68319 0.07157 0.13905 0.16390 0.50948 0.24697 0.50940 0.25017 0.51076 0.23124 0.50910 0.24142 0.51167 0.25158 0.51424 0.25240 0.52023 0.29645 5.0209 1.8149 0.0399 5.3390 -54.6798 -46.6340 -48.4703 0.0871 0.0573 0.0248 -4.7518 3.2940 1.4577 0.0871 0.0573 0.0248 36.5965 35.0611 0.5015 0.3830 7.3008 -0.7483 -0.1714 12.0277 -0.1866 0.3003 -817.1324 -495.9042 -61.7812 -13.7888 -2.7617 -28.5286 -0.9652 1.3306 2.1980 -209.4513 -127.0534 -96.0559 -0.2508 0.5242 -8.9727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:4,5,7,3,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.1/rA:14ClO1C3CCC3C3HHHHHHH/rB:;;s3;s3;s1s3;s2s6;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.027655 0.000000 2.779821 3.702196 0.000000 3.097404 4.964980 1.514084 0.000000 4.228392 4.347423 1.518997 2.552582 0.000000 1.831955 2.435628 1.375895 2.529982 2.548127 0.000000 2.782433 1.257881 2.548593 3.932306 3.089658 1.477292 0.000000 3.350509 5.359694 2.162506 1.108475 3.106571 3.014206 4.390665 0.000000 4.145008 5.810254 2.167049 1.103550 2.608068 3.405050 4.691926 1.784625 0.000000 2.700563 5.049537 2.180978 1.102298 3.441456 2.740410 4.192654 1.774135 1.801056 0.000000 4.812153 5.015156 2.159153 2.849916 1.107353 3.233155 3.785090 3.623307 2.539593 3.612718 0.000000 4.832626 5.153882 2.154380 2.741811 1.106869 3.294138 3.919199 2.956409 2.644133 3.799793 1.774658 0.000000 4.563355 3.910895 2.217761 3.526493 1.099555 2.741838 2.712275 4.019430 3.696601 4.337702 1.787921 1.785949 0.000000 3.795251 2.061060 2.748752 4.257040 2.688268 2.181459 1.115151 4.753658 4.816990 4.722447 3.344226 3.517649 1.969041 0.000000 2.6952096 1.7448694 1.0734739 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= 91 91 91 91 91 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 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= 1770 LenP2D= 6312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.15D-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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -729.358298348834 -729.337323894413 0.020974454421 -729.488606141260 -0.151282246848 -729.492631384494 -0.004025243233 -729.533669846533 -0.041038462039 -729.539377643003 -0.005707796470 -729.539701878500 -0.000324235497 -729.539724351581 -0.000022473081 -729.539724918787 -0.000000567207 -729.539727038169 -0.000002119381 -729.539727155798 -0.000000117629 -729.539727147921 0.000000007877 -729.539727164019 -0.000000016098 -729.539727167994 -0.000000003975 -729.539727167997 -0.000000000004 -729.539727168036 -0.000000000039 -729.539727168047 -0.000000000011 -729.539727168 17 7.273399136388e+02 -2.417615485163e+03 6.128471892736e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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. 1.97538092e+00 7.14042451e-01 1.56848028e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 6 6 6 6 6 1 1 1 1 1 1 1 -0.009630498 -0.037342528 -0.000237454 -0.046473354 -0.010147676 -0.000185344 0.028675418 0.000877280 -0.002624418 -0.008062790 -0.005801598 0.001924817 -0.003622628 0.002773697 -0.006460437 -0.010265551 0.033279935 -0.000003250 0.032899458 -0.000535252 0.001461469 0.005133377 0.002833828 -0.004782955 0.006178969 0.003334558 0.004241656 -0.004235722 -0.005259539 0.000271455 0.001362179 0.004121570 0.006537614 0.005883270 -0.002026567 -0.000171115 -0.005357152 0.005375951 0.000590250 0.007515024 0.008516342 -0.000562288 0.046473354 0.013363483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.547127899659 -729.547210663410 -0.000082763751 -729.547210594691 0.000000068720 -729.547242666358 -0.000032071667 -729.547242222246 0.000000444112 -729.547242810002 -0.000000587756 -729.547242836213 -0.000000026211 -729.547242836798 -0.000000000585 -729.547242836928 -0.000000000131 -729.547242836942 -0.000000000013 -729.547242836959 -0.000000000018 -729.547242837 11 7.269129262208e+02 -2.405521344737e+03 6.070808391709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703980 -18.767994 -9.995466 -9.973270 -9.965879 -9.925898 -9.915895 -9.182792 -7.008655 -6.995051 -6.994207 -0.958908 -0.805380 -0.745812 -0.666310 -0.651150 -0.566670 -0.484799 -0.454794 -0.419063 -0.418027 -0.375958 -0.372177 -0.367291 -0.360939 -0.358676 -0.338712 -0.297803 -0.267095 -0.232337 -0.212248 -0.109002 -0.023374 0.002197 0.067318 0.091607 0.102071 0.114917 0.129195 0.144089 0.154633 0.160081 0.181594 0.213152 0.217650 0.238766 0.253002 0.268092 0.290116 0.309582 0.315752 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.97469 1.01033 1.08966 0.92990 1.80238 1.78287 1.80204 0.22710 0.22899 0.22788 0.92112 0.66879 0.90871 0.93234 0.59424 0.97314 1.13259 0.85909 0.98379 0.86195 1.07976 1.33618 0.93220 0.22770 0.42615 0.34479 1.17454 0.81403 0.76618 0.35088 0.91399 0.90001 0.70108 -0.12750 -0.13341 0.18766 1.17419 0.81433 0.72490 0.72825 0.89207 0.91331 0.92906 0.17918 0.17421 0.23349 1.17419 0.81431 0.72423 0.73971 0.93196 0.87000 0.92928 0.24328 0.13488 0.22223 1.17454 0.81386 0.74928 0.65672 0.93838 0.73641 0.85480 0.02713 -0.00331 0.26861 1.17459 0.81400 0.79429 0.43055 0.86647 0.95013 0.68297 0.07089 0.13468 0.17310 0.50119 0.24495 0.50933 0.26314 0.50391 0.23628 0.50451 0.24924 0.50500 0.25171 0.51244 0.25623 0.51280 0.32044 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O C C C C C H H H H H H H -0.042040 -0.184194 0.452556 -0.762985 -0.784067 -0.216423 -0.091671 0.253861 0.227525 0.259804 0.246243 0.243297 0.231336 0.166758 0.00000 2.12127580e+00 8.10319251e-01 1.52391044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3917 2.0596 0.3873 5.7847 -54.7282 -46.7545 -48.9605 -0.0820 -0.8721 0.0298 -4.5805 3.3932 1.1873 -0.0820 -0.8721 0.0298 37.4215 38.4486 10.4433 0.9026 9.2467 6.1240 -0.3878 11.7308 4.2072 0.4832 -828.1193 -522.9517 -68.2589 -13.4171 -30.2176 -30.1238 -16.5542 -23.6733 -13.8885 -213.5897 -131.1414 -101.4593 -2.5200 -7.1710 -9.5081 0 -729.5472428 7.61E-9 3.274E-5 -3.4054878,2.522795,0.8826928,-0.0609723,-0.6483665,0.0221547 C01 [X(C5H7Cl1O1)] 2.1212758 0.8103193 0.152391 @ -0.000002819 0.000020964 -0.000025780 -0.000060532 -0.000025275 -0.000007469 0.000030100 0.000066346 0.000096730 -0.000001076 -0.000029333 0.000012272 -0.000021373 -0.000029674 -0.000046583 -0.000059182 -0.000060405 0.000012037 0.000098209 -0.000001341 -0.000006927 0.000020630 0.000015127 -0.000001126 0.000011230 0.000015995 -0.000022730 0.000008888 0.000017231 -0.000017383 -0.000012260 -0.000011987 0.000005883 0.000007954 0.000022294 0.000002773 -0.000010034 0.000005220 0.000000384 -0.000009735 -0.000005161 -0.000002079 111.50590000000001 AuxInfo=1/0/N:4,5,7,3,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.1/rA:14ClO1C3CCC3C3HHHHHHH/rB:;;s3;s3;s1s3;s2s6;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000146032 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 111.50590000000001 0 1 AuxInfo=1/0/N:4,5,7,3,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.1/rA:14ClO1C3CCC3C3HHHHHHH/rB:;;s3;s3;s1s3;s2s6;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25244.inp" -scrdir="/scratch/" chk=000146032-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 000146032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 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| 0.000120 0.000042 0.139044 0.045632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.402043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 341.9803566836 92 208 92 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:4,5,7,3,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.1/rA:14ClO1C3CCC3C3HHHHHHH/rB:;;s3;s3;s1s3;s2s6;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.027654 0.000000 2.779821 3.702197 0.000000 3.097404 4.964980 1.514083 0.000000 4.228391 4.347423 1.518997 2.552581 0.000000 1.831955 2.435628 1.375895 2.529982 2.548127 0.000000 2.782432 1.257881 2.548593 3.932306 3.089658 1.477292 0.000000 3.350510 5.359694 2.162506 1.108476 3.106571 3.014206 4.390665 0.000000 4.145008 5.810254 2.167049 1.103550 2.608068 3.405049 4.691925 1.784624 0.000000 2.700564 5.049537 2.180978 1.102298 3.441456 2.740410 4.192654 1.774135 1.801056 0.000000 4.812153 5.015156 2.159153 2.849916 1.107353 3.233155 3.785089 3.623307 2.539593 3.612718 0.000000 4.832626 5.153882 2.154380 2.741812 1.106870 3.294139 3.919199 2.956410 2.644133 3.799793 1.774658 0.000000 4.563355 3.910895 2.217762 3.526493 1.099556 2.741839 2.712276 4.019430 3.696601 4.337702 1.787921 1.785949 0.000000 3.795250 2.061060 2.748752 4.257040 2.688268 2.181459 1.115151 4.753658 4.816990 4.722447 3.344226 3.517649 1.969041 0.000000 C5H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:4,5,7,3,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.1/rA:14ClO1C3CCC3C3HHHHHHH/rB:;;s3;s3;s1s3;s2s6;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;; 2.6952108 1.7448693 1.0734740 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= 1770 LenP2D= 6312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.15D-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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -729.376389264050 -729.308062247156 0.068327016894 -729.479548296454 -0.171486049298 -729.484618567665 -0.005070271210 -729.538647221293 -0.054028653629 -729.546392292986 -0.007745071693 -729.547125325475 -0.000733032489 -729.547183494293 -0.000058168818 -729.547184963899 -0.000001469605 -729.547245400533 -0.000060436634 -729.547245488062 -0.000000087529 -729.547245450084 0.000000037979 -729.547245503281 -0.000000053197 -729.547245519920 -0.000000016639 -729.547245520154 -0.000000000234 -729.547245520196 -0.000000000042 -729.547245520196 0.000000000000 -729.547245520 17 7.269129641199e+02 -2.405521410520e+03 6.070808441962e+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=10095662. 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= 4.20D-15 2.22D-09 XBig12= 3.15D+02 1.50D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.20D-15 2.22D-09 XBig12= 1.46D+02 2.30D+00. 42 vectors produced by pass 2 Test12= 4.20D-15 2.22D-09 XBig12= 4.77D-01 1.51D-01. 42 vectors produced by pass 3 Test12= 4.20D-15 2.22D-09 XBig12= 1.73D-04 1.60D-03. 25 vectors produced by pass 4 Test12= 4.20D-15 2.22D-09 XBig12= 3.57D-08 2.93D-05. 4 vectors produced by pass 5 Test12= 4.20D-15 2.22D-09 XBig12= 6.58D-12 3.40D-07. 1 vectors produced by pass 6 Test12= 4.20D-15 2.22D-09 XBig12= 6.61D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 198 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.016 0.146 71.616 -0.276 -0.581 36.828 230.058 2.536 115.635 -0.791 -1.315 55.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT203.400S 2017-07-20T00:46:01.000+02:00 -100.70399 -18.76799 -9.99546 -9.97327 -9.96587 -9.92589 -9.91589 -9.18280 -7.00866 -6.99506 -6.99422 -0.95890 -0.80538 -0.74581 -0.66631 -0.65115 -0.56667 -0.48480 -0.45479 -0.41906 -0.41803 -0.37596 -0.37218 -0.36729 -0.36094 -0.35867 -0.33871 -0.29780 -0.26710 -0.23233 -0.21224 -0.10900 -0.02337 0.00220 0.06732 0.09161 0.10208 0.11492 0.12921 0.14410 0.15464 0.16009 0.18161 0.21317 0.21765 0.23877 0.25301 0.26809 0.29012 0.30958 0.31576 0.33591 0.34907 0.37106 0.39229 0.43448 0.44456 0.44744 0.49536 0.51047 0.56557 0.63005 0.67889 0.69783 0.72936 0.73596 0.75800 0.82839 0.84694 0.86687 0.91757 0.95837 1.02254 1.05213 1.07872 1.08453 1.12708 1.17727 1.24718 1.29873 1.65984 5.88125 5.91012 5.92942 8.80388 22.29641 22.51500 22.57647 22.60867 22.69181 41.51908 217.70331 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O C C C C C H H H H H H H -0.042037 -0.184202 0.452642 -0.762990 -0.784046 -0.216522 -0.091635 0.253861 0.227521 0.259798 0.246229 0.243288 0.231333 0.166758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O C C C C C -0.042037 -0.184202 0.452642 -0.021809 -0.063196 -0.216522 0.075124 0.00000 -2.26010074e+00 2.67086536e-01 2.01842516e-02 1.00016162e+02 1.46407758e-01 7.16163002e+01 -2.76077905e-01 -5.81040027e-01 3.68277125e+01 -11.2559 -3.7386 -0.0032 -0.0030 -0.0018 12.6435 24.5679 99.5470 148.2178 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 20.1172 99.5340 148.2154 167.8664 221.4998 248.0966 329.8838 366.0414 418.4909 516.1913 535.1191 616.2487 871.0470 936.9196 956.7301 973.8215 1062.2687 1075.6049 1131.1187 1247.8892 1371.7495 1389.8603 1404.7008 1450.6248 1456.6620 1468.3553 1471.2474 1600.0763 1621.1541 2916.1562 2976.4250 2979.8870 3049.0851 3063.6473 3105.5147 3121.0095 1.0785 3.2603 1.7613 1.4329 8.8529 4.1477 2.7277 2.8958 4.2657 3.2169 4.0724 6.5154 3.3729 1.5686 1.3942 1.3513 2.2310 1.6879 3.4999 4.7177 1.2452 1.1979 1.1581 1.0808 1.0660 1.0889 1.0671 9.0928 5.4673 1.0831 1.0398 1.0402 1.0966 1.0919 1.1005 1.0960 0.0003 0.0190 0.0228 0.0238 0.2559 0.1504 0.1749 0.2286 0.4402 0.5050 0.6871 1.4578 1.5078 0.8113 0.7519 0.7550 1.4833 1.1505 2.6383 4.3284 1.3805 1.3633 1.3463 1.3400 1.3327 1.3832 1.3609 13.7160 8.4659 5.4270 5.4272 5.4423 6.0069 6.0384 6.2533 6.2901 0.5588 0.4118 1.2445 5.7719 3.8093 0.2873 12.3080 3.9796 1.5793 0.2958 3.8772 44.1006 8.3622 0.8481 1.4302 2.5515 56.4323 14.2233 15.7437 22.1376 22.7580 38.0906 3.5503 21.0610 11.7499 28.5937 19.0436 222.7749 65.5771 75.4024 5.0399 22.8182 11.2671 18.4832 10.3457 21.2301 17 8 6 6 6 6 6 1 1 1 1 1 1 1 -0.03 0.00 0.01 0.01 0.00 0.02 0.00 0.01 -0.01 0.04 -0.02 0.01 -0.01 0.00 -0.03 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