Gaussian 09 GINC-KIMIK2023 CBGUSER 000187867 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.03379999999987 0 1 AuxInfo=1/0/N:6,7,13,10,11,9,12,4,15,14,5,8,2,1,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s8;s9;s3s10s11;s2s12s13;s6;s7;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5885.inp" -scrdir="/scratch/" chk=000187867.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000187867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 8 15 14 23 5 6 7 8 9 10 16 11 17 12 13 18 14 19 14 20 15 21 15 22 1.7215 1.7231 1.3733 0.9888 1.4743 1.4041 1.4082 1.4056 1.4058 1.3958 1.0916 1.3908 1.091 1.3964 1.3965 1.0915 1.4024 1.0849 1.4062 1.0878 1.3963 1.0914 1.3977 1.0904 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 14 5 5 6 4 4 8 4 4 10 4 4 11 1 1 5 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 3 3 10 2 2 12 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 6 7 7 8 9 9 10 16 16 11 17 17 5 12 12 13 18 18 14 19 19 14 20 20 15 21 21 15 22 22 10 11 11 12 13 13 112.2185 120.2586 119.7765 119.9649 121.2669 120.4496 118.2833 120.5061 119.9072 119.5865 120.5666 119.7116 119.7199 119.4869 118.3954 122.1174 120.8541 119.3669 119.7781 118.3193 120.5077 121.1724 118.3104 121.9673 119.7218 117.7561 121.0771 121.1668 118.9645 120.5585 120.477 122.5573 115.1108 122.3318 118.8698 119.1058 122.0245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 1 1 5 5 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 11 8 9 8 9 10 16 10 16 11 17 11 17 1 12 1 12 13 18 13 18 14 19 14 19 14 20 14 20 15 21 15 21 15 22 15 22 3 11 3 11 3 10 3 10 2 13 2 13 2 12 2 12 0.7784 -179.3343 -58.637 121.5383 121.388 -58.4367 -179.6481 0.1696 0.3268 -179.8554 179.8252 -0.6686 -0.1498 179.3564 0.1179 -179.678 179.9463 0.1504 179.7812 -0.5768 -0.0486 179.5934 -0.3302 179.9268 179.8515 0.1084 -0.0143 179.7344 -179.5205 0.2282 -179.939 -0.0394 -0.1411 179.7586 -0.0558 179.8906 -179.6964 0.25 -179.9547 0.1661 -0.2134 179.9073 -179.8822 0.0054 0.3633 -179.7491 -179.9508 0.0308 0.1496 -179.8688 -179.9529 0.0656 0.1007 -179.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 125 138 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5772 LenP2D= 19131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.69D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00696 0.01725 0.01781 0.02011 0.02036 0.02040 0.02045 0.02070 0.02073 0.02079 0.02097 0.02100 0.02111 0.02123 0.02126 0.02130 0.02131 0.02137 0.02138 0.02836 0.15248 0.15925 0.15996 0.15998 0.16000 0.16005 0.16021 0.16115 0.18636 0.21987 0.22481 0.22626 0.23276 0.24222 0.24976 0.24992 0.25048 0.25278 0.27683 0.29813 0.33085 0.34638 0.34682 0.34694 0.34741 0.34907 0.35133 0.35662 0.35859 0.41163 0.41544 0.41667 0.43417 0.44766 0.44998 0.45576 0.45935 0.46361 0.46625 0.48463 0.49579 0.49896 0.51389 RFO step: Lambda=-1.78626921D-06. 1 2 3 0.00238000 0.00000239 0.00000000 0.00000258 0.00000208 0.00000208 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.45832 3.44382 2.65367 1.86988 2.81787 2.68300 2.68942 2.68560 2.69503 2.66283 2.06672 2.65849 2.07085 2.66370 2.66326 2.06908 2.67614 2.07411 2.67108 2.06660 2.65770 2.06409 2.65874 2.06565 1.93756 2.13230 2.08970 2.06027 2.18477 2.07676 2.02164 2.11353 2.09091 2.07861 2.12057 2.08453 2.07768 2.11587 2.01763 2.14880 2.14392 2.06153 2.07736 2.08961 2.09125 2.10231 2.08414 2.12042 2.07858 2.06310 2.10547 2.11453 2.06570 2.10955 2.10785 2.14616 2.03881 2.09822 2.07327 2.08676 2.12315 0.01558 -3.12560 -0.83628 2.31075 2.35218 -0.78397 -3.09708 0.02659 -0.00160 3.12207 3.10367 -0.06851 0.00703 3.11803 -0.05110 3.13769 3.08521 -0.00919 3.14149 -0.02980 0.00484 3.11673 -0.00454 3.13203 -3.12833 0.00824 -0.00619 3.12553 -3.11731 0.01442 -3.09232 0.03538 0.00452 3.13223 0.00394 3.13181 -3.10770 0.02018 -3.13573 0.00545 0.01092 -3.13109 3.14104 -0.00015 0.00908 -3.13212 -3.13895 0.00502 0.01660 -3.12261 3.13492 -0.00908 0.00703 -3.13697 -0.00024 -0.00051 -0.00015 -0.00005 -0.00002 -0.00001 0.00016 0.00001 0.00009 0.00009 0.00005 -0.00001 0.00004 0.00013 -0.00008 0.00003 0.00006 0.00007 0.00018 0.00003 0.00008 0.00008 0.00029 0.00005 0.00007 0.00005 0.00002 -0.00007 -0.00006 0.00003 0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00003 0.00008 -0.00011 0.00003 0.00000 -0.00002 0.00006 -0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00021 -0.00013 -0.00008 0.00011 -0.00006 -0.00005 0.00007 0.00004 -0.00011 0.00015 0.00012 -0.00027 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00157 -0.00199 -0.00063 -0.00016 0.00008 0.00005 0.00024 0.00024 0.00025 0.00022 -0.00001 0.00004 -0.00001 0.00045 0.00000 -0.00007 -0.00002 -0.00016 0.00019 -0.00010 0.00027 -0.00009 0.00005 0.00003 0.00075 0.00048 -0.00012 -0.00031 0.00027 -0.00017 -0.00009 0.00015 -0.00001 -0.00015 0.00028 -0.00011 -0.00016 0.00057 -0.00016 -0.00039 0.00013 0.00009 -0.00023 0.00001 0.00009 -0.00011 -0.00012 0.00021 -0.00009 0.00068 -0.00030 -0.00038 0.00039 -0.00005 -0.00035 0.00019 -0.00018 -0.00001 0.00058 0.00014 -0.00072 0.00011 0.00026 0.00065 0.00011 -0.00074 -0.00128 -0.00066 -0.00106 0.00071 0.00031 0.00039 0.00078 -0.00097 -0.00058 -0.00001 -0.00082 0.00051 -0.00030 0.00036 0.00040 -0.00013 -0.00010 -0.00016 -0.00006 0.00024 0.00034 0.00066 0.00051 0.00028 0.00012 -0.00036 -0.00010 0.00045 0.00071 0.00039 0.00030 0.00035 0.00026 -0.00001 -0.00017 -0.00011 -0.00026 -0.00023 -0.00009 -0.00008 0.00007 0.00001 -0.00017 -0.00025 -0.00043 -0.00042 -0.00023 -0.00033 -0.00014 -0.00010 -0.00095 -0.00011 -0.00001 -0.00027 -0.00011 0.00024 -0.00013 0.00004 -0.00001 0.00014 -0.00015 0.00011 -0.00004 -0.00032 0.00011 0.00008 0.00025 0.00033 0.00012 -0.00005 0.00031 0.00066 0.00014 0.00017 0.00007 0.00008 -0.00018 -0.00023 0.00016 0.00007 0.00010 0.00010 -0.00019 0.00002 0.00000 -0.00005 -0.00006 0.00024 -0.00025 0.00000 0.00001 0.00000 0.00025 -0.00022 -0.00003 0.00026 -0.00008 -0.00017 0.00064 -0.00056 -0.00009 0.00033 -0.00033 0.00001 0.00021 0.00026 -0.00046 0.00035 0.00043 -0.00078 0.00035 -0.00022 0.00294 0.00371 0.00378 0.00456 -0.00024 0.00030 -0.00106 -0.00053 0.00062 -0.00035 0.00142 0.00045 -0.00011 0.00178 -0.00086 0.00103 -0.00081 -0.00087 -0.00011 -0.00017 0.00025 0.00053 -0.00028 -0.00001 -0.00095 -0.00065 0.00001 0.00031 0.00069 0.00080 -0.00111 -0.00100 -0.00069 0.00010 -0.00063 0.00017 -0.00035 0.00024 -0.00062 -0.00003 0.00066 0.00010 0.00036 -0.00019 0.00009 0.00023 -0.00001 0.00013 0.00077 0.00063 -0.00002 -0.00016 -0.00167 -0.00294 -0.00074 -0.00017 -0.00019 -0.00007 0.00048 0.00010 0.00030 0.00021 0.00013 -0.00011 0.00010 0.00041 -0.00032 0.00005 0.00006 0.00010 0.00052 0.00002 0.00022 0.00021 0.00071 0.00017 0.00092 0.00055 -0.00004 -0.00049 0.00003 -0.00001 -0.00003 0.00026 0.00008 -0.00034 0.00030 -0.00011 -0.00021 0.00052 0.00008 -0.00064 0.00013 0.00010 -0.00023 0.00026 -0.00012 -0.00014 0.00014 0.00013 -0.00027 0.00132 -0.00085 -0.00047 0.00072 -0.00038 -0.00034 0.00040 0.00008 -0.00048 0.00093 0.00057 -0.00150 0.00045 0.00003 0.00360 0.00383 0.00305 0.00328 -0.00090 -0.00077 -0.00035 -0.00022 0.00100 0.00042 0.00045 -0.00013 -0.00011 0.00096 -0.00034 0.00074 -0.00045 -0.00048 -0.00024 -0.00026 0.00010 0.00046 -0.00004 0.00033 -0.00029 -0.00014 0.00029 0.00043 0.00034 0.00071 -0.00066 -0.00030 -0.00030 0.00041 -0.00028 0.00043 -0.00036 0.00007 -0.00073 -0.00030 0.00043 0.00002 0.00029 -0.00012 0.00011 0.00007 -0.00026 -0.00030 0.00035 0.00040 -0.00035 -0.00031 3.45665 3.44088 2.65293 1.86971 2.81769 2.68293 2.68989 2.68570 2.69533 2.66305 2.06685 2.65838 2.07095 2.66410 2.66294 2.06913 2.67620 2.07421 2.67160 2.06663 2.65792 2.06430 2.65945 2.06582 1.93848 2.13285 2.08966 2.05978 2.18481 2.07676 2.02161 2.11378 2.09099 2.07827 2.12087 2.08442 2.07748 2.11639 2.01771 2.14816 2.14405 2.06163 2.07713 2.08987 2.09113 2.10217 2.08428 2.12055 2.07831 2.06442 2.10462 2.11406 2.06643 2.10917 2.10751 2.14656 2.03888 2.09774 2.07421 2.08732 2.12165 0.01604 -3.12557 -0.83269 2.31458 2.35522 -0.78069 -3.09798 0.02582 -0.00195 3.12185 3.10467 -0.06809 0.00748 3.11790 -0.05121 3.13865 3.08487 -0.00845 3.14105 -0.03028 0.00461 3.11647 -0.00444 3.13249 -3.12837 0.00857 -0.00648 3.12539 -3.11702 0.01485 -3.09198 0.03609 0.00386 3.13193 0.00364 3.13222 -3.10797 0.02061 -3.13609 0.00552 0.01019 -3.13139 3.14147 -0.00013 0.00936 -3.13224 -3.13885 0.00509 0.01634 -3.12291 3.13527 -0.00868 0.00668 -3.13727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000084 0.009200 0.002380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184891e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 8 15 14 23 5 6 7 8 9 10 16 11 17 12 13 18 14 19 14 20 15 21 15 22 1.8301 1.8224 1.4043 0.9895 1.4912 1.4198 1.4232 1.4212 1.4261 1.4091 1.0937 1.4068 1.0958 1.4096 1.4093 1.0949 1.4162 1.0976 1.4135 1.0936 1.4064 1.0923 1.4069 1.0931 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 14 5 5 6 4 4 8 4 4 10 4 4 11 1 1 5 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 3 3 10 2 2 12 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 6 7 7 8 9 9 10 16 16 11 17 17 5 12 12 13 18 18 14 19 19 14 20 20 15 21 21 15 22 22 10 11 11 12 13 13 111.0138 122.1719 119.7309 118.0448 125.1783 118.9898 115.8312 121.0961 119.8003 119.0958 121.4999 119.4348 119.0425 121.2306 115.6015 123.1172 122.8377 118.1169 119.024 119.726 119.82 120.4533 119.4126 121.4914 119.0936 118.2069 120.6347 121.1535 118.3562 120.8684 120.7707 122.9662 116.815 120.2189 118.7899 119.5623 121.6477 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 1 1 5 5 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 10 11 8 9 8 9 10 16 10 16 11 17 11 17 1 12 1 12 13 18 13 18 14 19 14 19 14 20 14 20 15 21 15 21 15 22 15 22 3 11 3 11 3 10 3 10 2 13 2 13 2 12 2 0.8928 -179.0838 -47.9155 132.3963 134.7699 -44.9183 -177.4496 1.5235 -0.0917 178.8814 177.8274 -3.9255 0.4028 178.6499 -2.9277 179.7764 176.7693 -0.5266 179.9944 -1.7074 0.2775 178.5757 -0.26 179.452 -179.2402 0.4718 -0.3549 179.0799 -178.6087 0.826 -177.1768 2.0274 0.2592 179.4634 0.2256 179.4397 -178.0578 1.1562 -179.6638 0.312 0.6259 -179.3982 179.9685 -0.0088 0.5201 -179.4572 -179.8488 0.2877 0.9513 -178.9122 179.6175 -0.5201 0.4027 -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|-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|-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 0 0 0 0 0 0 0 0 0 231.03379999999987 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0.26725 -0.70336 0.26425 0.44456 -0.12262 -0.09631 -0.22369 0.18819 -0.02364 0.23827 -0.10144 0.04443 -0.08457 -0.06428 -0.00830 -0.23628 0.05733 0.22433 -0.19637 -0.10943 -0.03779 0.20414 -0.01903 -0.15007 -0.07986 -0.15339 -0.21959 -0.21279 -0.00513 0.18791 -0.01971 0.03887 0.11604 -0.32857 0.22702 0.23226 -0.13441 -0.04110 -0.13068 -0.07852 0.16855 0.02352 0.06404 -0.16004 -0.09869 -0.18233 0.10147 0.25546 0.28317 0.62067 0.34778 -0.02979 0.14620 -0.12011 0.06749 -0.33757 -1.50695 -0.77772 -0.10181 0.67868 0.21485 -0.10058 -0.04709 -0.90848 -0.33562 -0.01266 0.44402 0.03015 -0.13091 0.01769 0.27844 -0.19713 0.09903 0.17337 0.22435 -0.27124 0.05245 -0.10192 0.37840 0.00393 0.00921 -0.00021 -0.00090 -0.00180 0.00015 -0.01448 -0.00429 -0.01003 0.02813 0.03295 0.02160 -0.00590 -0.03398 0.01753 -0.00729 -0.00329 -0.05712 -0.00808 0.00367 -0.00293 -0.00319 -0.00111 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22404 0.97452 1.00937 1.08964 0.92267 1.79909 1.78891 1.80102 0.22698 0.22794 0.22745 0.88385 0.75328 0.90139 0.83994 0.64058 0.92857 0.74381 1.22405 0.97431 1.00999 1.08747 0.92448 1.78307 1.80358 1.80237 0.22826 0.22688 0.22755 0.68040 0.93831 0.91659 0.51873 0.95233 0.96184 1.13226 0.85948 0.94663 0.88930 1.03070 1.29707 1.14548 0.26402 0.51020 0.34993 1.17426 0.81391 0.74746 0.42745 0.90078 0.82658 0.91061 -0.13343 0.21582 -0.19872 1.17430 0.81381 0.75353 0.38911 0.92472 0.90103 0.80140 -0.12360 -0.28267 0.19696 1.17438 0.81397 0.75449 0.53079 0.92542 0.77090 0.92298 0.06227 0.22507 0.15541 1.17438 0.81398 0.75355 0.53997 0.92972 0.77131 0.92167 0.07134 0.23447 0.16215 1.17435 0.81377 0.74465 0.69625 0.92384 0.83758 0.84026 0.08776 -0.00351 0.25106 1.17437 0.81398 0.75440 0.53968 0.92618 0.92703 0.77018 0.06356 0.16988 0.23233 1.17428 0.81413 0.74442 0.52231 0.92723 0.82413 0.90703 0.12142 0.26137 0.11855 1.17431 0.81410 0.74960 0.52909 0.93206 0.80325 0.91045 0.07700 0.23950 0.13130 1.17432 0.81401 0.74873 0.50467 0.90850 0.92936 0.80217 0.02036 0.11111 0.20645 1.17434 0.81407 0.75147 0.50584 0.92729 0.91736 0.78997 0.03585 0.08584 0.22466 1.17444 0.81402 0.77979 0.29425 0.76530 0.82051 0.95891 -0.01473 0.17233 -0.06945 1.17437 0.81398 0.75444 0.61159 0.79574 0.95812 0.84582 -0.06765 0.01636 0.23785 0.51731 0.22464 0.51763 0.23184 0.51538 0.22401 0.51818 0.25112 0.51332 0.22827 0.50911 0.21334 0.51334 0.22897 0.48396 0.16039 1.5523 -0.7492 -1.3327 2.1787 -99.4044 -99.2145 -94.7041 2.7916 -9.0483 -3.8828 -1.6300 -1.4402 3.0702 2.7916 -9.0483 -3.8828 182.8381 -49.8547 14.0586 18.8567 3.2844 -47.2597 62.9524 -14.8996 10.3880 -1.6513 -5308.2448 -799.6206 -372.1241 142.0829 -188.0894 97.0168 113.7462 83.2951 111.2698 -1009.2390 -884.1248 -207.0663 9.3848 27.2216 23.4089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.03379999999987 AuxInfo=1/0/N:6,7,13,10,11,9,12,4,15,14,5,8,2,1,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s8;s9;s3s10s11;s2s12s13;s6;s7;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.515938 0.000000 6.578363 10.400302 0.000000 3.248358 6.163257 4.247639 0.000000 2.840028 4.673547 5.737194 1.491154 0.000000 3.244497 7.047552 3.749314 1.419780 2.548308 0.000000 4.427806 6.951188 3.693219 1.423177 2.520687 2.437463 0.000000 1.830062 4.094619 6.697008 2.585541 1.421156 3.212791 3.740734 0.000000 4.129915 4.103152 6.504393 2.513716 1.426147 3.695374 3.039972 2.412425 0.000000 4.399142 8.428161 2.478236 2.463314 3.839878 1.409111 2.817109 4.583774 4.869332 0.000000 5.336121 8.346942 2.400139 2.469165 3.823156 2.826279 1.406812 4.970298 4.391956 2.453225 0.000000 2.750516 2.787067 8.071771 3.880960 2.489075 4.571883 4.927291 1.409568 2.814591 5.962504 6.240350 0.000000 4.638026 2.798323 7.908994 3.831240 2.489964 4.928990 4.406840 2.811214 1.409336 6.188545 5.780013 2.456400 0.000000 5.320663 9.001459 1.404262 2.844634 4.334879 2.443367 2.435181 5.309189 5.149136 1.416151 1.413474 6.675224 6.545453 0.000000 4.068733 1.822391 8.580183 4.340961 2.851193 5.258937 5.170699 2.416368 2.418522 6.626198 6.556095 1.406396 1.406947 7.180387 0.000000 2.824581 6.809925 4.636001 2.180653 2.775166 1.093662 3.433909 3.023609 3.977893 2.163439 3.919809 4.282090 5.014488 3.429591 5.112317 0.000000 4.893915 6.624801 4.561286 2.181554 2.723654 3.432946 1.095848 3.945997 2.826089 3.912761 2.162595 4.921709 4.058830 3.424171 4.942881 4.344857 0.000000 5.005238 4.961845 6.143966 2.686478 2.168987 3.885133 2.782528 3.405766 1.094910 4.834229 4.000479 3.909234 2.163885 4.879649 3.409518 4.366137 2.460746 0.000000 4.853188 9.170904 2.746402 3.453477 4.720493 2.174498 3.914640 5.293278 5.796317 1.097572 3.449809 6.648536 7.063159 2.187630 7.405165 2.486740 5.010325 5.805482 0.000000 6.303052 9.054332 2.595841 3.465911 4.706462 3.919695 2.186870 5.886880 5.091462 3.437180 1.093600 7.096620 6.437639 2.167279 7.308402 5.013181 2.510231 4.562387 4.344318 0.000000 2.847370 2.925179 8.843027 4.762900 3.472630 5.287056 5.858211 2.179219 3.906781 6.661010 7.124397 1.092267 3.448096 7.467161 2.181837 4.854890 5.892518 5.001477 7.249023 8.000918 0.000000 5.730813 2.937210 8.584606 4.695846 3.477278 5.829247 5.079920 3.904295 2.182174 7.019268 6.408332 3.446251 1.093096 7.266533 2.178985 5.967499 4.594596 2.501537 7.914051 6.954446 4.351574 0.000000 6.744995 10.859165 0.989495 4.722806 6.200167 3.940867 4.417376 7.045853 7.068290 2.543515 3.243291 8.437900 8.456649 1.986855 9.041088 4.655584 5.369933 6.782060 2.389416 3.568511 9.144770 9.179878 0.000000 1.1525909 0.2170817 0.1887478 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5740 LenP2D= 18926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.37D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.25768164136 -1456.32447013164 -0.066788490280 -1456.49303690090 -0.168566769260 -1456.49381992911 -0.000783028211 -1456.52443592295 -0.030615993836 -1456.52562400631 -0.001188083358 -1456.52569709383 -0.000073087524 -1456.52572344147 -0.000026347638 -1456.52572500582 -0.000001564355 -1456.52579162974 -0.000066623915 -1456.52579185055 -0.000000220816 -1456.52579177502 0.000000075531 -1456.52579189774 -0.000000122714 -1456.52579189918 -0.000000001447 -1456.52579189942 -0.000000000239 -1456.52579189946 -0.000000000040 -1456.52579189948 -0.000000000018 -1456.52579190 17 1.452128452697e+03 -5.610771403137e+03 1.614535912165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.10716147e-01 -2.94746978e-01 -5.24309787e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018516748 0.043940122 -0.009836875 -0.046545518 0.000788550 0.001979070 0.026700645 -0.000169469 -0.001689378 -0.005882600 -0.001834567 0.001137733 0.006082875 -0.002102539 -0.000139875 -0.001737061 0.001256576 -0.006701359 -0.004869816 -0.003714163 0.004554509 -0.016143743 -0.024740507 0.004292092 0.001321374 -0.004318970 0.003187841 -0.002127367 -0.000064248 0.000695043 0.002213283 -0.000339959 0.000271519 -0.002279368 0.003801286 -0.000952178 -0.002360938 -0.008387783 0.002846108 -0.000829580 -0.001581550 0.004516561 0.024162123 -0.000921719 -0.000922179 -0.001090659 -0.000201567 -0.001416682 -0.002061680 -0.000295685 0.002396076 0.001648795 -0.001428615 -0.000142980 0.004622538 0.001605537 -0.006668479 0.003038832 -0.000599885 0.002076010 -0.000595489 0.000938458 -0.000033697 -0.001912212 -0.001541559 0.000302614 0.000128816 -0.000087742 0.000248506 0.046545518 0.010214370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1456.53993456033 -1456.53997574967 -0.000041189345 -1456.53997407924 0.000001670436 -1456.53997640578 -0.000002326539 -1456.53997642927 -0.000000023497 -1456.53997645487 -0.000000025590 -1456.53997645597 -0.000000001105 -1456.53997645610 -0.000000000126 -1456.53997645613 -0.000000000040 -1456.53997646 9 1.451252935897e+03 -5.558616759070e+03 1.588900353430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712044 -100.711753 -18.802784 -9.983383 -9.981278 -9.979351 -9.945105 -9.937337 -9.932539 -9.931860 -9.926813 -9.920113 -9.919738 -9.919238 -9.913634 -9.191009 -9.190789 -7.016855 -7.016604 -7.003015 -7.002930 -7.002644 -7.002316 -0.980524 -0.833861 -0.799980 -0.786888 -0.760268 -0.713656 -0.691490 -0.689218 -0.659566 -0.586251 -0.571529 -0.563629 -0.538620 -0.503772 -0.485520 -0.451306 -0.440063 -0.426076 -0.416845 -0.404061 -0.399885 -0.388741 -0.374026 -0.367323 -0.365207 -0.345004 -0.339440 -0.328705 -0.319322 -0.308954 -0.301512 -0.284216 -0.278998 -0.273946 -0.242454 -0.238262 -0.234940 -0.200378 -0.071037 -0.063233 -0.049686 -0.041402 -0.023451 -0.002644 0.024150 0.070880 0.081088 0.094471 0.109786 0.125560 0.137785 0.142469 0.145416 0.146559 0.159906 0.166430 0.188716 0.199926 0.207062 0.210539 0.227266 0.256473 0.266697 0.272676 0.273314 0.298484 0.306770 0.309161 0.319554 0.321397 0.335315 0.336788 0.349094 0.353620 0.360971 0.364880 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2.548843 2.885847 3.001837 2.813571 2.786200 2.759931 3.110268 2.914858 2.998665 3.017892 3.064063 3.152644 3.033954 2.818370 3.426153 3.184130 2.567437 2.855472 2.968604 3.007987 2.846263 2.858618 2.917930 2.944707 5.071713 16.518908 16.517068 16.527777 16.575631 16.566022 16.515612 34.842043 34.901312 57.409868 57.404302 57.408036 57.406932 57.405781 57.403901 57.403007 57.395729 57.396072 57.397022 57.385869 57.378950 105.845735 561.886250 562.000200 1.451252935897D+03 PT889.200S 2017-10-26T11:22:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C C C H H H H H H H H 0.016938 -0.004015 -0.425076 0.315299 0.451400 -0.335674 -0.372545 -0.366020 -0.371593 -0.414879 -0.360674 -0.219672 -0.226697 0.304632 -0.140615 0.258052 0.250527 0.260603 0.230702 0.258416 0.277551 0.257696 0.355643 0.00000 -9.97935 -9.94510 -9.93734 -9.93254 -9.93186 -9.92681 -9.92011 -9.91974 -9.91924 -9.91363 -9.19101 -9.19079 -7.01685 -7.01660 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0.90363 0.91032 0.94029 0.95070 0.96823 0.98203 1.00713 1.02579 1.03590 1.04550 1.09864 1.14534 1.16918 1.17545 1.18433 1.22234 1.27936 1.35638 1.40908 1.46551 1.70721 5.86511 5.88025 5.89532 5.90002 5.90577 5.93996 8.77285 8.86076 22.22597 22.39411 22.49552 22.55331 22.56087 22.56654 22.62310 22.66338 22.68428 22.68853 22.75852 22.76956 41.50789 217.66937 217.77335 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71204 -100.71175 -18.80278 -9.98338 -9.98128 -9.97935 -9.94510 -9.93734 -9.93254 -9.93186 -9.92681 -9.92011 -9.91974 -9.91924 -9.91363 -9.19101 -9.19079 -7.01685 -7.01660 -7.00302 -7.00293 -7.00264 -7.00232 -0.98052 -0.83386 -0.79998 -0.78689 -0.76027 -0.71366 -0.69149 -0.68922 -0.65957 -0.58625 -0.57153 -0.56363 -0.53862 -0.50377 -0.48552 -0.45131 -0.44006 -0.42608 -0.41684 -0.40406 -0.39989 -0.38874 -0.37403 -0.36732 -0.36521 -0.34500 -0.33944 -0.32870 -0.31932 -0.30895 -0.30151 -0.28422 -0.27900 -0.27395 -0.24245 -0.23826 -0.23494 -0.20038 -0.07104 -0.06323 -0.04969 -0.04140 -0.02345 -0.00264 0.02415 0.07088 0.08109 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97481 1.00988 1.09012 0.92935 1.80025 1.78648 1.80068 0.22728 0.22867 0.22785 0.89367 0.71529 0.89274 0.89705 0.65781 0.94243 0.74384 1.22402 0.97464 1.01032 1.08922 0.92789 1.78161 1.80328 1.80256 0.22892 0.22726 0.22778 0.65466 0.93022 0.91602 0.55843 0.96920 0.97693 1.13231 0.85944 0.94915 0.89848 1.01610 1.28506 1.15250 0.27486 0.50155 0.35985 1.17431 0.81394 0.74822 0.44640 0.88814 0.82823 0.89864 -0.13620 0.18832 -0.19438 1.17435 0.81386 0.75312 0.43169 0.91709 0.88545 0.80025 -0.13251 -0.27945 0.17707 1.17440 0.81399 0.75454 0.54801 0.91636 0.77961 0.90879 0.07335 0.22207 0.15707 1.17440 0.81401 0.75254 0.55793 0.92176 0.77971 0.90626 0.07809 0.23281 0.15914 1.17450 0.81380 0.74048 0.74888 0.91110 0.78796 0.82803 0.08733 -0.00894 0.23856 1.17440 0.81399 0.75387 0.55830 0.92049 0.90996 0.77752 0.07469 0.15892 0.23236 1.17432 0.81415 0.74445 0.53520 0.91859 0.82254 0.89485 0.11568 0.24577 0.12292 1.17434 0.81412 0.74902 0.54252 0.92217 0.80910 0.89971 0.07396 0.23338 0.13475 1.17435 0.81403 0.75127 0.51745 0.90336 0.92117 0.80283 0.01819 0.11417 0.20127 1.17437 0.81409 0.75244 0.52100 0.91672 0.91132 0.79330 0.02865 0.10282 0.21803 1.17448 0.81404 0.77719 0.32144 0.75611 0.82558 0.93983 -0.01135 0.15746 -0.04174 1.17450 0.81399 0.75046 0.64960 0.75286 0.93805 0.84278 -0.04667 0.00288 0.21884 0.51491 0.22923 0.51577 0.23589 0.51385 0.22686 0.51305 0.26379 0.51096 0.23541 0.50707 0.21092 0.51087 0.22939 0.48411 0.15934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C C C H H H H H H H H -0.042210 -0.046809 -0.429282 0.344384 0.459089 -0.348197 -0.376649 -0.321683 -0.374503 -0.388466 -0.353070 -0.218085 -0.232755 0.286948 -0.097304 0.255868 0.248342 0.259286 0.223161 0.253632 0.282013 0.259743 0.356547 0.00000 7.28288598e-01 -3.66945110e-01 -4.29924729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8511 -0.9327 -1.0928 2.3432 -100.9431 -100.2766 -95.5582 3.6117 -9.0961 -4.9045 -2.0171 -1.3507 3.3678 3.6117 -9.0961 -4.9045 205.0968 -53.3543 21.9918 23.9496 9.1329 -46.5861 65.6398 -16.6950 14.8918 -1.5760 -5633.6719 -879.4911 -406.4758 183.0308 -186.7148 122.9109 158.3578 85.9844 157.3702 -1075.1806 -938.5529 -217.0095 15.2082 28.5699 33.0402 0 -1456.5399765 9.131E-9 1.96E-4 -1.4996802,-1.0041768,2.503857,2.6851916,-6.7627532,-3.646364 C01 [X(C12H8Cl2O1)] 0.7282886 -0.3669451 -0.4299247 @ -0.000085498 -0.000211251 0.000074606 0.000507655 0.000001519 -0.000020608 -0.000163710 0.000028783 -0.000080600 -0.000188057 0.000106657 -0.000146574 0.000007736 -0.000003795 0.000029542 -0.000031113 -0.000026915 0.000091768 0.000148662 -0.000083551 0.000042594 0.000271588 0.000438074 -0.000208952 -0.000134964 -0.000078533 0.000052447 -0.000060960 -0.000028882 0.000052015 -0.000204194 -0.000011663 0.000107700 0.000175496 -0.000304721 0.000139678 0.000413948 -0.000052441 -0.000029040 0.000429529 0.000024443 -0.000084810 -0.001105287 0.000187599 -0.000017294 -0.000010401 0.000025941 -0.000047847 -0.000017434 -0.000017650 0.000029425 0.000005240 -0.000028192 -0.000000896 0.000031680 0.000039661 -0.000046698 0.000031648 -0.000013318 0.000008818 -0.000019149 0.000076544 -0.000023748 -0.000018087 -0.000046524 0.000020723 0.000015672 -0.000021784 0.000057754 231.03379999999987 AuxInfo=1/0/N:6,7,13,10,11,9,12,4,15,14,5,8,2,1,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s8;s9;s3s10s11;s2s12s13;s6;s7;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000187867 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.03379999999987 0 1 AuxInfo=1/0/N:6,7,13,10,11,9,12,4,15,14,5,8,2,1,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s8;s9;s3s10s11;s2s12s13;s6;s7;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6327.inp" -scrdir="/scratch/" chk=000187867-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 000187867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.001083 0.000193 0.009975 0.002485 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.872273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.9235265712 182 416 182 61 61 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.03379999999987 AuxInfo=1/0/N:6,7,13,10,11,9,12,4,15,14,5,8,2,1,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s8;s9;s3s10s11;s2s12s13;s6;s7;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.515937 0.000000 6.578363 10.400302 0.000000 3.248358 6.163257 4.247640 0.000000 2.840028 4.673547 5.737195 1.491154 0.000000 3.244497 7.047552 3.749314 1.419780 2.548308 0.000000 4.427806 6.951189 3.693219 1.423178 2.520687 2.437463 0.000000 1.830061 4.094620 6.697007 2.585540 1.421155 3.212791 3.740734 0.000000 4.129914 4.103153 6.504392 2.513716 1.426146 3.695374 3.039972 2.412425 0.000000 4.399142 8.428161 2.478236 2.463314 3.839878 1.409111 2.817109 4.583773 4.869332 0.000000 5.336121 8.346943 2.400139 2.469166 3.823156 2.826279 1.406812 4.970298 4.391957 2.453225 0.000000 2.750516 2.787066 8.071771 3.880960 2.489075 4.571883 4.927291 1.409568 2.814590 5.962504 6.240350 0.000000 4.638025 2.798324 7.908993 3.831239 2.489964 4.928990 4.406839 2.811214 1.409336 6.188544 5.780013 2.456400 0.000000 5.320664 9.001460 1.404261 2.844635 4.334880 2.443367 2.435181 5.309189 5.149136 1.416151 1.413474 6.675224 6.545453 0.000000 4.068733 1.822392 8.580183 4.340961 2.851192 5.258936 5.170699 2.416368 2.418522 6.626198 6.556094 1.406396 1.406946 7.180387 0.000000 2.824581 6.809926 4.636001 2.180654 2.775167 1.093662 3.433910 3.023609 3.977893 2.163438 3.919810 4.282090 5.014488 3.429592 5.112317 0.000000 4.893915 6.624801 4.561286 2.181554 2.723654 3.432946 1.095847 3.945997 2.826089 3.912760 2.162595 4.921709 4.058829 3.424171 4.942881 4.344857 0.000000 5.005238 4.961845 6.143966 2.686478 2.168988 3.885133 2.782528 3.405766 1.094910 4.834229 4.000480 3.909234 2.163885 4.879650 3.409517 4.366138 2.460746 0.000000 4.853188 9.170904 2.746402 3.453478 4.720493 2.174498 3.914640 5.293277 5.796316 1.097572 3.449809 6.648536 7.063159 2.187630 7.405165 2.486740 5.010325 5.805482 0.000000 6.303052 9.054332 2.595841 3.465912 4.706463 3.919695 2.186870 5.886880 5.091462 3.437180 1.093600 7.096620 6.437638 2.167279 7.308401 5.013182 2.510231 4.562387 4.344318 0.000000 2.847370 2.925178 8.843027 4.762900 3.472631 5.287057 5.858212 2.179220 3.906781 6.661011 7.124398 1.092268 3.448096 7.467162 2.181837 4.854891 5.892519 5.001477 7.249024 8.000919 0.000000 5.730812 2.937211 8.584605 4.695846 3.477278 5.829246 5.079919 3.904295 2.182175 7.019267 6.408332 3.446251 1.093096 7.266534 2.178985 5.967499 4.594596 2.501537 7.914051 6.954446 4.351574 0.000000 6.744995 10.859165 0.989496 4.722806 6.200167 3.940867 4.417376 7.045853 7.068290 2.543515 3.243291 8.437900 8.456648 1.986854 9.041087 4.655584 5.369933 6.782060 2.389415 3.568511 9.144771 9.179878 0.000000 C12H8Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.03379999999987 AuxInfo=1/0/N:6,7,13,10,11,9,12,4,15,14,5,8,2,1,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s8;s9;s3s10s11;s2s12s13;s6;s7;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1525912 0.2170816 0.1887478 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= 6555 NPrTT= 32722 LenC2= 5740 LenP2D= 18926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.37D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 173 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.30053741650 -1456.35309204765 -0.052554631152 -1456.50923943072 -0.156147383073 -1456.50951940416 -0.000279973443 -1456.53867042531 -0.029151021150 -1456.53980428408 -0.001133858765 -1456.53987297470 -0.000068690618 -1456.53990274335 -0.000029768654 -1456.53990467680 -0.000001933444 -1456.53997573424 -0.000071057445 -1456.53997597948 -0.000000245234 -1456.53997590144 0.000000078036 -1456.53997604018 -0.000000138739 -1456.53997604213 -0.000000001950 -1456.53997604256 -0.000000000427 -1456.53997604257 -0.000000000015 -1456.53997604259 -0.000000000021 -1456.53997604 17 1.451253018695e+03 -5.558617191304e+03 1.588900669996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740742. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 5.99D+02 1.80D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 9.27D+01 1.98D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 6.45D-01 1.08D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 9.18D-04 3.82D-03. 61 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 2.14D-07 3.84D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 4.02D-11 5.59D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 6.47D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.471 -7.943 139.616 -1.023 10.662 75.067 465.223 -15.297 293.870 0.155 32.627 129.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1115.600S 2017-10-26T11:27:17.000+02:00 -100.71205 -100.71174 -18.80278 -9.98338 -9.98127 -9.97935 -9.94511 -9.93733 -9.93254 -9.93186 -9.92681 -9.92011 -9.91973 -9.91923 -9.91363 -9.19101 -9.19078 -7.01686 -7.01660 -7.00302 -7.00292 -7.00265 -7.00231 -0.98052 -0.83386 -0.79998 -0.78689 -0.76027 -0.71366 -0.69149 -0.68922 -0.65956 -0.58625 -0.57153 -0.56363 -0.53862 -0.50377 -0.48552 -0.45130 -0.44006 -0.42607 -0.41684 -0.40406 -0.39988 -0.38874 -0.37402 -0.36732 -0.36520 -0.34500 -0.33944 -0.32870 -0.31932 -0.30895 -0.30151 -0.28421 -0.27900 -0.27394 -0.24245 -0.23826 -0.23494 -0.20038 -0.07103 -0.06323 -0.04969 -0.04140 -0.02345 -0.00264 0.02416 0.07088 0.08110 0.09447 0.10980 0.12556 0.13780 0.14247 0.14542 0.14657 0.15991 0.16644 0.18875 0.19995 0.20709 0.21057 0.22727 0.25651 0.26671 0.27273 0.27334 0.29849 0.30679 0.30916 0.31956 0.32142 0.33531 0.33682 0.34911 0.35365 0.36097 0.36489 0.36926 0.37162 0.38085 0.38923 0.39495 0.40177 0.40538 0.41199 0.42673 0.43677 0.44326 0.45417 0.45697 0.47182 0.48691 0.50522 0.50737 0.51547 0.54000 0.55704 0.58361 0.60288 0.61637 0.62127 0.62757 0.65320 0.66060 0.68618 0.69374 0.70245 0.70924 0.71421 0.74465 0.75823 0.77711 0.79308 0.83237 0.85043 0.87771 0.90364 0.91032 0.94029 0.95070 0.96822 0.98204 1.00716 1.02584 1.03589 1.04551 1.09869 1.14536 1.16920 1.17548 1.18437 1.22234 1.27938 1.35639 1.40910 1.46551 1.70722 5.86510 5.88024 5.89534 5.90003 5.90578 5.93996 8.77286 8.86076 22.22597 22.39412 22.49553 22.55331 22.56088 22.56654 22.62310 22.66338 22.68428 22.68853 22.75853 22.76956 41.50789 217.66937 217.77335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C C C H H H H H H H H -0.042185 -0.046805 -0.429281 0.344516 0.458908 -0.348243 -0.376642 -0.321683 -0.374468 -0.388405 -0.353077 -0.218060 -0.232797 0.286860 -0.097289 0.255845 0.248361 0.259297 0.223163 0.253649 0.282025 0.259771 0.356540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O C C C C C C C C C C C C -0.042185 -0.046805 -0.072741 0.344516 0.458908 -0.092398 -0.128281 -0.321683 -0.115171 -0.165242 -0.099428 0.063965 0.026974 0.286860 -0.097289 0.00000 -7.56230455e-01 -1.18243770e-01 5.13691983e-01 2.59470859e+02 -7.94279949e+00 1.39616277e+02 -1.02342754e+00 1.06616351e+01 7.50674284e+01 -9.1349 -4.5104 -0.0034 -0.0018 0.0013 4.6621 43.8318 53.8154 75.5496 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 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 43.7862 53.8099 75.5487 150.1800 163.2037 176.9706 202.7966 235.8236 297.7750 357.0083 371.7835 372.1234 400.6542 411.9790 446.8609 450.9098 476.2544 539.0743 560.3690 603.5569 633.5184 660.2847 707.6580 733.0821 759.5968 807.0010 811.9297 819.2789 840.1058 866.0746 937.8686 952.3139 960.8833 982.9127 1008.0446 1053.4821 1086.1920 1105.1377 1139.9701 1146.1049 1185.2488 1243.6791 1252.3439 1286.5573 1307.8070 1338.3459 1373.9691 1386.8505 1425.2261 1455.9890 1511.0701 1556.4977 1589.6994 1590.6706 1626.0035 3119.2196 3136.6626 3148.4338 3165.4318 3174.4715 3178.6931 3184.5822 3580.1902 7.2545 6.4810 5.4742 7.4881 5.8416 16.2213 7.1499 11.0274 7.0821 5.1564 1.2503 5.7203 4.1922 2.9842 5.7237 5.0238 4.3453 3.1254 3.3980 7.2734 6.8441 7.1511 4.0889 3.8090 7.9429 1.3757 5.8758 1.3638 1.5556 1.4002 1.3417 1.3548 1.3522 7.1633 2.7758 3.2713 2.3717 1.4693 1.3946 1.3373 1.1132 1.4785 2.2375 2.4871 1.5675 2.6983 5.4736 4.8107 3.4693 2.5448 3.0514 8.0518 6.6676 7.1886 6.3954 1.0898 1.0895 1.0891 1.0946 1.0958 1.0960 1.0937 1.0660 0.0082 0.0111 0.0184 0.0995 0.0917 0.2993 0.1732 0.3613 0.3700 0.3872 0.1018 0.4667 0.3965 0.2984 0.6734 0.6018 0.5807 0.5351 0.6287 1.5611 1.6184 1.8369 1.2064 1.2060 2.7002 0.5279 2.2822 0.5393 0.6469 0.6188 0.6953 0.7239 0.7356 4.0775 1.6619 2.1391 1.6487 1.0573 1.0678 1.0350 0.9214 1.3474 2.0676 2.4255 1.5796 2.8476 6.0880 5.4515 4.1521 3.1785 4.1050 11.4931 9.9278 10.7166 9.9623 6.2474 6.3154 6.3606 6.4618 6.5064 6.5246 6.5353 8.0507 0.3457 0.5632 0.8361 0.5376 0.2644 0.8358 0.7539 0.1489 1.4099 3.7042 122.3188 28.6412 10.4774 0.4999 18.2292 16.0133 1.2669 31.3540 5.4521 2.3728 1.6278 4.5827 2.1201 0.7960 83.5497 40.5203 5.3372 47.8183 22.7036 20.8445 0.2659 0.3347 0.4383 24.8151 4.6800 28.4092 29.0272 71.6035 1.9583 248.8795 14.1776 4.6107 27.3330 18.2368 8.0222 18.4767 10.1951 20.9727 18.8262 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