Gaussian 09 GINC-KIMIK2066 CBGUSER 000081201 EM64L-G09RevD.01 11-Jun-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 135.52730000000003 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:16ClOC3C3C3C3C3C3CHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13563.inp" -scrdir="/scratch/" chk=000081201.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 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 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 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 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 3 9 4 5 6 10 7 11 8 12 8 13 14 15 16 1.7788 1.3611 1.4257 1.3948 1.3949 1.3949 1.0846 1.3949 1.0866 1.3948 1.0862 1.3948 1.0861 1.0861 1.0944 1.0946 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 3 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 2 2 15 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 4 5 5 6 10 10 7 11 11 8 12 12 8 13 13 7 14 14 2 15 16 15 16 16 117.011 119.9999 119.9963 120.0038 119.9944 123.8911 116.1141 119.9969 120.332 119.6711 120.0045 120.0609 119.9346 120.0031 120.0004 119.9964 119.9972 120.0009 120.0018 108.647 106.0648 106.7839 111.5544 111.3631 112.1107 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 9 9 3 3 3 2 2 5 5 2 2 4 4 3 3 10 10 3 3 11 11 4 4 12 12 5 5 13 13 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 1 15 16 6 10 6 10 7 11 7 11 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 14 0.001 -179.9865 177.6899 61.1187 -64.972 179.9983 0.2565 -0.0143 -179.7561 -179.9936 -0.0046 0.019 -179.992 0.0048 -179.9343 179.7661 -0.173 -0.0142 179.9868 179.9967 -0.0023 0.0 -179.9785 179.9391 -0.0394 0.0047 179.9832 -179.9963 -0.0178 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 80 100 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2468 LenP2D= 8878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 8.60D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01349 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02166 0.02206 0.08868 0.10597 0.15379 0.16000 0.16000 0.16000 0.16008 0.16046 0.16478 0.19442 0.22029 0.22080 0.22948 0.24050 0.25825 0.31073 0.34299 0.34413 0.35218 0.35262 0.35275 0.35337 0.35877 0.41670 0.42193 0.42521 0.45014 0.46494 0.46625 0.47709 0.54591 RFO step: Lambda=-8.94959181D-06. 1 2 3 0.00188542 0.00000246 0.00000000 0.00000335 0.00000239 0.00000239 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.50041 2.66988 2.72988 2.67783 2.67510 2.67419 2.06947 2.66167 2.06763 2.66725 2.07096 2.67821 2.07050 2.06881 2.08636 2.08621 2.03977 2.16893 2.00691 2.10734 2.07706 2.12093 2.08518 2.08440 2.07425 2.12454 2.10896 2.07870 2.09552 2.10517 2.08112 2.09689 2.08344 2.09952 2.10022 1.86697 1.86589 1.86514 1.95322 1.95266 1.95334 0.01515 -3.12795 3.11850 1.08040 -1.12778 3.14145 0.00212 0.00145 -3.13788 -3.14133 0.00086 -0.00119 3.14101 -0.00068 -3.14142 3.13869 -0.00205 0.00015 -3.14129 3.14112 -0.00032 -0.00034 -3.14125 3.14040 -0.00052 0.00060 3.14152 -3.14114 -0.00022 0.00063 0.00180 -0.00027 -0.00027 -0.00017 0.00016 -0.00023 -0.00005 -0.00006 -0.00022 -0.00011 -0.00012 -0.00011 -0.00002 -0.00026 -0.00024 0.00030 0.00020 -0.00031 0.00011 -0.00008 0.00030 -0.00021 0.00002 -0.00008 0.00006 -0.00006 0.00009 -0.00003 -0.00012 0.00019 -0.00007 0.00013 -0.00003 -0.00010 0.00011 -0.00015 -0.00017 -0.00010 -0.00003 0.00033 0.00001 0.00001 0.00000 0.00018 -0.00015 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00259 0.00256 0.00056 -0.00121 -0.00032 -0.00054 -0.00058 -0.00075 -0.00035 -0.00110 -0.00010 -0.00039 -0.00015 -0.00031 -0.00036 -0.00037 -0.00309 -0.00026 -0.00082 0.00109 -0.00068 -0.00046 0.00115 -0.00070 -0.00075 0.00146 0.00004 -0.00006 0.00002 -0.00019 0.00038 -0.00019 0.00045 -0.00036 -0.00009 -0.00009 -0.00177 -0.00182 0.00084 0.00086 0.00163 0.00116 0.00100 0.00109 0.00283 -0.00069 -0.00001 0.00004 0.00016 0.00022 -0.00004 0.00007 -0.00020 -0.00009 -0.00004 0.00003 -0.00010 -0.00003 0.00011 0.00007 0.00000 -0.00004 -0.00004 0.00006 -0.00011 -0.00002 0.00000 -0.00009 0.00004 -0.00005 0.00183 0.00276 -0.00104 -0.00008 0.00000 0.00087 -0.00010 0.00037 0.00010 0.00042 -0.00020 0.00021 -0.00016 0.00022 -0.00052 -0.00046 0.00184 0.00073 -0.00113 0.00040 -0.00038 0.00194 -0.00156 0.00025 -0.00014 -0.00011 -0.00016 0.00033 -0.00017 -0.00055 0.00095 -0.00040 0.00045 0.00012 -0.00057 -0.00033 -0.00062 -0.00073 -0.00080 -0.00014 0.00245 -0.00052 -0.00026 0.00005 0.00144 -0.00110 -0.00039 -0.00101 -0.00066 -0.00128 0.00064 0.00010 0.00089 0.00035 0.00011 -0.00025 0.00073 0.00037 -0.00058 -0.00031 -0.00002 0.00025 0.00019 -0.00032 0.00055 0.00004 0.00005 0.00056 -0.00023 0.00029 0.00442 0.00532 -0.00049 -0.00129 -0.00032 0.00034 -0.00068 -0.00038 -0.00025 -0.00069 -0.00030 -0.00018 -0.00031 -0.00010 -0.00088 -0.00083 -0.00124 0.00046 -0.00195 0.00149 -0.00107 0.00148 -0.00041 -0.00046 -0.00089 0.00135 -0.00012 0.00028 -0.00016 -0.00074 0.00133 -0.00059 0.00090 -0.00024 -0.00066 -0.00042 -0.00239 -0.00255 0.00003 0.00071 0.00407 0.00064 0.00074 0.00115 0.00427 -0.00179 -0.00040 -0.00097 -0.00049 -0.00106 0.00060 0.00017 0.00069 0.00026 0.00007 -0.00022 0.00063 0.00034 -0.00047 -0.00023 -0.00002 0.00021 0.00015 -0.00027 0.00044 0.00002 0.00005 0.00047 -0.00018 0.00023 3.50483 2.67520 2.72939 2.67654 2.67478 2.67453 2.06879 2.66129 2.06737 2.66656 2.07066 2.67804 2.07019 2.06871 2.08548 2.08539 2.03852 2.16939 2.00496 2.10883 2.07600 2.12241 2.08477 2.08394 2.07336 2.12589 2.10884 2.07898 2.09537 2.10443 2.08246 2.09630 2.08434 2.09929 2.09956 1.86655 1.86350 1.86260 1.95325 1.95337 1.95742 0.01579 -3.12722 3.11965 1.08468 -1.12958 3.14105 0.00116 0.00095 -3.13894 -3.14073 0.00104 -0.00050 3.14127 -0.00061 3.14154 3.13932 -0.00171 -0.00032 -3.14152 3.14110 -0.00011 -0.00018 -3.14152 3.14084 -0.00049 0.00065 -3.14120 -3.14133 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001801 0.000262 0.006103 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.440423e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 3 9 4 5 6 10 7 11 8 12 8 13 14 15 16 1.8523 1.4128 1.4446 1.417 1.4156 1.4151 1.0951 1.4085 1.0941 1.4114 1.0959 1.4172 1.0957 1.0948 1.1041 1.104 -DE/DX = 0.0006|-DE/DX = 0.0018|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002 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 3 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 2 2 15 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 4 5 5 6 10 10 7 11 11 8 12 12 8 13 13 7 14 14 2 15 16 15 16 16 116.8701 124.2706 114.9877 120.7416 119.007 121.5206 119.4723 119.4272 118.8458 121.727 120.8343 119.101 120.0647 120.6175 119.2395 120.143 119.3724 120.2939 120.3337 106.9697 106.9076 106.8648 111.9111 111.8793 111.9182 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0002|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 9 9 3 3 3 2 2 5 5 2 2 4 4 3 3 10 10 3 3 11 11 4 4 12 12 5 5 13 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 1 15 16 6 10 6 10 7 11 7 11 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 0.8679 -179.2185 178.6771 61.9025 -64.6173 179.9917 0.1217 0.0828 -179.7872 -179.985 0.0494 -0.0681 179.9664 -0.0388 180.0097 179.8339 -0.1176 0.0086 -179.9826 179.9731 -0.0181 -0.0192 -179.9806 179.9319 -0.0295 0.0346 -180.004 -179.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 0 135.52730000000003 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:16ClOC3C3C3C3C3C3CHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.611288 0.000000 3.901503 1.361114 0.000000 4.469541 2.386755 1.394806 0.000000 4.986674 2.386760 1.394862 2.415971 0.000000 5.863339 3.658578 2.415929 1.394947 2.789673 0.000000 6.266416 3.658539 2.415941 2.789716 1.394869 2.415852 0.000000 6.635066 4.150834 2.789720 2.416035 2.415994 1.394787 1.394837 0.000000 1.778836 1.425747 2.376570 2.706752 3.669349 4.101457 4.791540 4.963668 0.000000 4.156101 2.694558 2.192899 1.084555 3.423282 2.110443 3.872466 3.371020 2.407977 0.000000 5.043476 2.635130 2.158061 3.402892 1.086612 3.876272 2.151040 3.398468 4.051335 4.334409 0.000000 6.504149 4.538086 3.400644 2.154893 3.875838 1.086166 3.399723 2.153407 4.727329 2.416645 4.962434 0.000000 7.140601 4.537376 3.400197 3.875824 2.154133 3.400078 1.086108 2.154061 5.766676 4.958420 2.475828 4.296467 0.000000 7.710211 5.236953 3.875838 3.400291 3.400252 2.154073 2.154128 1.086119 6.020043 4.257390 4.294492 2.479870 2.480922 0.000000 2.332238 2.092102 2.701293 2.685972 4.020100 3.999699 4.994369 4.986187 1.094380 2.191967 4.525799 4.489330 6.004656 5.992572 0.000000 2.342396 2.089929 2.725836 2.737495 4.036697 4.052494 5.022226 5.028616 1.094569 2.253608 4.528080 4.548542 6.027816 6.037217 1.815903 0.000000 4.9673398 0.6192255 0.5526460 -9.91012 -9.90918 -9.90708 -9.90204 -9.18563 -7.01154 -6.99750 -6.99675 -1.01663 -0.81069 -0.78446 -0.69376 -0.68668 -0.62995 -0.56224 -0.54888 -0.51168 -0.46699 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-0.00987 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22403 0.97421 1.01101 1.08975 0.90950 1.78422 1.80027 1.80383 0.22847 0.22756 0.22744 0.69123 0.89159 0.93515 0.55681 0.91116 0.97958 1.13222 0.85943 0.94123 0.87444 0.99832 1.15334 1.32228 0.14868 0.31434 0.46144 1.17438 0.81404 0.78058 0.23879 0.77996 0.96740 0.82687 -0.06262 -0.08802 0.19177 1.17426 0.81415 0.74865 0.50017 0.93976 0.91703 0.81017 0.07373 0.10910 0.29058 1.17430 0.81413 0.75023 0.52338 0.91916 0.93902 0.79205 0.03527 0.17170 0.24184 1.17439 0.81408 0.75542 0.52410 0.92166 0.94705 0.75306 0.00057 0.12271 0.23548 1.17439 0.81415 0.75834 0.50036 0.92846 0.93934 0.75299 0.03170 0.05396 0.24135 1.17436 0.81417 0.75380 0.51044 0.94298 0.91576 0.77522 0.15211 -0.03263 0.24606 1.17437 0.81414 0.74892 0.76602 0.74532 0.82486 1.02842 0.05169 0.12016 0.21568 0.52171 0.23323 0.51489 0.22819 0.52046 0.24742 0.51959 0.24322 0.51999 0.24511 0.51489 0.21765 0.51453 0.21652 -1.6724 1.9555 -0.0514 2.5736 -62.0607 -53.9015 -62.5093 4.8774 -0.2039 -0.0556 -2.5702 5.5890 -3.0188 4.8774 -0.2039 -0.0556 -127.5011 -2.9370 -0.8044 -33.1934 4.9625 -0.3705 -19.2990 -0.3213 -0.1648 -0.1821 -2144.9791 -305.3261 -73.4199 0.4694 -3.0769 0.5355 0.2062 -2.5250 -0.0037 -389.4711 -380.0212 -75.0874 -0.5569 -0.7976 2.4481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:16ClOC3C3C3C3C3C3CHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.660824 0.000000 4.009489 1.412840 0.000000 4.692679 2.501772 1.417046 0.000000 5.022032 2.385323 1.415603 2.462261 0.000000 6.097854 3.766703 2.440367 1.415121 2.826951 0.000000 6.348296 3.687939 2.438656 2.831983 1.408497 2.441940 0.000000 6.813428 4.235508 2.825849 2.458103 2.454750 1.411445 1.417249 0.000000 1.852339 1.444590 2.434723 2.866167 3.702559 4.280041 4.871834 5.113390 0.000000 4.405975 2.794967 2.197707 1.095119 3.461911 2.174118 3.926988 3.443401 2.570542 0.000000 4.960030 2.560648 2.166932 3.442904 1.094141 3.920831 2.191312 3.456088 4.001149 4.354341 0.000000 6.786583 4.663839 3.430859 2.170733 3.922843 1.095905 3.438027 2.177848 4.935452 2.486921 5.016665 0.000000 7.184392 4.550783 3.428871 3.927627 2.166092 3.437400 1.095660 2.183712 5.831530 5.022646 2.519192 4.347828 0.000000 7.903925 5.329945 3.920618 3.449351 3.446073 2.179360 2.185017 1.094769 6.186483 4.344277 4.363929 2.512711 2.520345 0.000000 2.416533 2.120403 2.765380 2.864539 4.075207 4.215471 5.106180 5.172872 1.104054 2.383063 4.498210 4.740661 6.104123 6.201260 0.000000 2.415875 2.119956 2.784554 2.890558 4.095368 4.246091 5.132771 5.203859 1.103977 2.402465 4.512286 4.771374 6.130133 6.233822 1.829659 0.000000 4.8273161 0.5886943 0.5265713 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2462 LenP2D= 8800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.01D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -805.529844173390 -805.572844970769 -0.043000797379 -805.646092611749 -0.073247640980 -805.645403768600 0.000688843149 -805.657788152802 -0.012384384202 -805.657998695622 -0.000210542820 -805.658009596857 -0.000010901235 -805.658013597731 -0.000004000874 -805.658002813705 0.000010784026 -805.658002881076 -0.000000067371 -805.658002801277 0.000000079800 -805.658002984171 -0.000000182895 -805.658002986295 -0.000000002123 -805.658002986361 -0.000000000066 -805.658002986369 -0.000000000008 -805.658002986373 -0.000000000004 -805.658002986 16 8.032634048895e+02 -2.842953215022e+03 7.618896086899e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21029467. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57963437e-01 7.69352538e-01 -2.02066099e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.028641764 -0.013200436 0.000362027 0.026466007 -0.027159729 -0.000161751 -0.011938109 0.014217838 0.000109223 -0.007074938 0.020163714 -0.000210892 0.001976226 -0.018697939 -0.000009836 -0.005572682 0.004294944 0.000056705 -0.002032827 -0.005874526 0.000016740 -0.015976645 0.006237242 0.000164939 -0.008777549 0.010384602 0.000130374 0.007188553 0.001983672 -0.000114911 0.004594302 -0.004368103 -0.000030451 -0.001312458 0.006152518 0.000011791 -0.003169279 -0.005238601 0.000016513 -0.006242522 0.001342962 0.000041459 -0.003804577 0.005021392 0.003597023 -0.002965267 0.004740451 -0.003978953 0.028641764 0.009648336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.666947540412 -805.667069581521 -0.000122041109 -805.667047535228 0.000022046293 -805.667081938898 -0.000034403670 -805.667082616815 -0.000000677916 -805.667099629232 -0.000017012417 -805.667099668327 -0.000000039096 -805.667099593997 0.000000074330 -805.667099756783 -0.000000162786 -805.667099760086 -0.000000003303 -805.667099760207 -0.000000000121 -805.667099760224 -0.000000000017 -805.667099760 12 8.026569571650e+02 -2.822907028476e+03 7.522989087714e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21028498. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.21598 -1.36743 0.89889 -0.11280 -0.09344 0.39466 -0.19514 0.06599 -2.14126 -0.78684 0.25048 -0.33762 -0.12657 0.09031 -0.34329 -0.07846 0.33983 -0.01540 -0.14863 0.09988 -0.04786 -0.01169 -0.19215 0.00034 -0.01249 -0.00701 -0.02213 -0.00755 0.04515 -0.00821 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22401 0.97434 1.01148 1.08989 0.91766 1.78471 1.79887 1.80370 0.22879 0.22793 0.22765 0.69279 0.87074 0.93126 0.60808 0.89861 0.98893 1.13234 0.85932 0.94735 0.89609 0.96817 1.13628 1.32676 0.16172 0.33089 0.47153 1.17449 0.81406 0.77883 0.30374 0.75331 0.95508 0.81648 -0.06219 -0.08936 0.20487 1.17432 0.81419 0.74774 0.51820 0.92655 0.90476 0.80469 0.07035 0.10249 0.28828 1.17435 0.81414 0.75155 0.54231 0.91382 0.93040 0.78125 0.03910 0.16108 0.24229 1.17443 0.81414 0.75594 0.53152 0.90791 0.94075 0.75084 -0.00891 0.10988 0.24070 1.17443 0.81418 0.75799 0.51513 0.92031 0.93108 0.74783 0.03104 0.05483 0.24500 1.17440 0.81421 0.75346 0.52676 0.93654 0.90390 0.76992 0.14649 -0.02304 0.24987 1.17448 0.81416 0.74886 0.76760 0.71214 0.81324 1.01797 0.06321 0.12038 0.21319 0.51614 0.24716 0.51075 0.23249 0.51556 0.25752 0.51542 0.25293 0.51532 0.25321 0.51020 0.22596 0.51025 0.22545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C H H H H H H H -0.023278 -0.230454 0.350691 -0.351577 -0.350287 -0.217191 -0.191808 -0.252509 -0.445217 0.236700 0.256757 0.226924 0.231642 0.231467 0.263834 0.264306 0.00000 -7.42816033e-01 8.29542247e-01 -3.06946763e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8880 2.1085 -0.0078 2.8303 -62.2626 -53.7921 -62.9648 5.3139 -0.1119 -0.0882 -2.5895 5.8811 -3.2916 5.3139 -0.1119 -0.0882 -134.3764 1.4601 0.2694 -33.5702 8.5532 0.2132 -19.5347 1.0817 0.1076 -0.1005 -2261.4909 -315.3209 -74.3349 34.8652 -0.1001 31.9834 0.2515 0.8451 0.4671 -405.6204 -399.5697 -77.4894 -0.3599 0.1751 14.0100 0 -805.6670998 7.763E-9 4.854E-4 -1.9252113,4.3724381,-2.4472268,3.9507662,-0.0831641,-0.0655908 C01 [X(C7H7Cl1O1)] -0.742816 0.8295422 -0.0030695 @ 0.000600864 -0.000194546 0.000003219 0.001802741 -0.000259683 0.000008854 -0.002113575 0.000701052 -0.000004862 0.000663211 -0.000320128 -0.000031371 0.000133143 0.000080983 0.000043954 -0.000318444 0.000131437 -0.000011799 -0.000080361 -0.000199272 -0.000015782 0.000318583 0.000078254 -0.000011683 -0.000958474 0.000634243 -0.000038097 -0.000334241 -0.000022709 0.000033925 0.000037112 0.000080396 0.000001995 -0.000013954 -0.000120349 0.000003998 -0.000023613 0.000167586 -0.000001037 0.000012334 -0.000032942 0.000009592 0.000127130 -0.000380713 -0.000042658 0.000147545 -0.000343609 0.000051752 135.52730000000003 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:16ClOC3C3C3C3C3C3CHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000081201 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.52730000000003 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:16ClOC3C3C3C3C3C3CHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4815.inp" -scrdir="/scratch/" chk=000081201-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 000081201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 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 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 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 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| 0.002092 0.000487 0.014184 0.004482 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.202095e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 462.2840692410 112 256 112 37 37 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:16ClOC3C3C3C3C3C3CHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.660824 0.000000 4.009488 1.412840 0.000000 4.692679 2.501772 1.417047 0.000000 5.022032 2.385323 1.415603 2.462261 0.000000 6.097854 3.766704 2.440367 1.415121 2.826951 0.000000 6.348296 3.687940 2.438656 2.831983 1.408497 2.441941 0.000000 6.813427 4.235508 2.825849 2.458103 2.454750 1.411446 1.417250 0.000000 1.852338 1.444590 2.434723 2.866167 3.702559 4.280041 4.871835 5.113391 0.000000 4.405974 2.794967 2.197707 1.095118 3.461911 2.174117 3.926988 3.443400 2.570542 0.000000 4.960030 2.560648 2.166932 3.442905 1.094142 3.920832 2.191312 3.456088 4.001150 4.354341 0.000000 6.786582 4.663839 3.430859 2.170732 3.922842 1.095904 3.438027 2.177847 4.935452 2.486920 5.016665 0.000000 7.184392 4.550783 3.428870 3.927626 2.166091 3.437400 1.095659 2.183711 5.831530 5.022645 2.519192 4.347827 0.000000 7.903925 5.329945 3.920618 3.449351 3.446073 2.179360 2.185017 1.094769 6.186484 4.344277 4.363928 2.512711 2.520344 0.000000 2.416532 2.120403 2.765381 2.864539 4.075207 4.215471 5.106181 5.172872 1.104054 2.383063 4.498211 4.740661 6.104122 6.201260 0.000000 2.415875 2.119955 2.784554 2.890558 4.095367 4.246091 5.132771 5.203859 1.103977 2.402465 4.512286 4.771374 6.130132 6.233822 1.829659 0.000000 C7H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:16ClOC3C3C3C3C3C3CHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 4.8273155 0.5886943 0.5265713 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= 2628 NPrTT= 13089 LenC2= 2462 LenP2D= 8800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.01D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -805.550114297893 -805.586647338924 -0.036533041031 -805.652311142550 -0.065663803626 -805.651995980385 0.000315162165 -805.666722089413 -0.014726109028 -805.667038214219 -0.000316124806 -805.667051902430 -0.000013688211 -805.667059119557 -0.000007217127 -805.667113055335 -0.000053935777 -805.667113085020 -0.000000029685 -805.667113058273 0.000000026747 -805.667113260158 -0.000000201885 -805.667113263376 -0.000000003218 -805.667113263459 -0.000000000083 -805.667113263497 -0.000000000039 -805.667113263498 0.000000000000 -805.667113263 16 8.026570205639e+02 -2.822907247736e+03 7.522990446681e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21028682. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21018818. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 2.26D+02 9.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 5.53D+01 1.53D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 3.65D-01 9.97D-02. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 2.28D-04 2.36D-03. 34 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 5.94D-08 2.87D-05. 6 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 2.53D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 7.48D-16 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 234 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.192 2.862 84.079 -0.216 0.052 37.986 226.096 11.533 171.456 -0.641 0.019 53.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT327.800S 2017-06-11T14:02:45.000+02:00 -100.70293 -18.81165 -10.01795 -9.97892 -9.91993 -9.91876 -9.91661 -9.91293 -9.91067 -9.18184 -7.00808 -6.99386 -6.99320 -0.99474 -0.79320 -0.77329 -0.68996 -0.68372 -0.62535 -0.55906 -0.54756 -0.50194 -0.45606 -0.44897 -0.43035 -0.40760 -0.38849 -0.38011 -0.35291 -0.33532 -0.32488 -0.29907 -0.29359 -0.27292 -0.26273 -0.23695 -0.20730 -0.04800 -0.03698 -0.03317 0.04226 0.07733 0.09317 0.09757 0.12592 0.13489 0.14573 0.15251 0.16065 0.16675 0.20751 0.23018 0.23970 0.24741 0.26407 0.27932 0.28661 0.29723 0.32680 0.34618 0.35152 0.35301 0.36184 0.38508 0.39120 0.40413 0.40532 0.41923 0.43004 0.46639 0.46717 0.47061 0.56484 0.59090 0.59411 0.61691 0.63138 0.64597 0.66552 0.68735 0.70000 0.79894 0.79992 0.84020 0.89347 0.89668 0.93021 0.96229 0.99500 1.03586 1.04281 1.05753 1.07502 1.13627 1.16574 1.26439 1.28738 1.47261 1.75648 5.88319 5.88374 5.90746 8.69293 22.25833 22.45634 22.51656 22.54327 22.61853 22.65818 22.75838 41.53862 217.57552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C H H H H H H H -0.023288 -0.230475 0.350716 -0.351624 -0.350276 -0.217186 -0.191802 -0.252520 -0.445133 0.236709 0.256753 0.226920 0.231641 0.231471 0.263812 0.264284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O C C C C C C C -0.023288 -0.230475 0.350716 -0.114915 -0.093523 0.009734 0.039839 -0.021050 0.082963 0.00000 7.71571219e-01 8.02945178e-01 6.73448229e-04 1.30192155e+02 2.86237411e+00 8.40791494e+01 -2.15889436e-01 5.19288273e-02 3.79855663e+01 -11.8241 -10.5688 -7.3485 0.0005 0.0015 0.0023 11.5090 112.8929 126.9050 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 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 -5.8165 112.8872 126.9016 219.8637 253.4758 405.2634 409.5453 495.1899 548.4053 609.1965 689.7371 741.4814 756.3840 789.4951 820.3096 889.8096 959.9135 972.8187 975.2181 986.3454 987.9926 1022.5246 1083.0316 1168.1246 1174.3324 1178.4912 1207.1594 1314.1622 1319.4388 1386.6552 1443.6078 1453.9988 1480.2198 1592.0665 1612.5800 3001.0328 3085.1542 3129.7539 3138.6531 3152.1569 3164.1479 3175.1509 7.6466 2.4939 6.1767 4.9946 11.3052 5.0580 2.9092 2.8930 9.1807 6.4626 2.1213 6.1387 1.6076 6.4283 1.2514 1.4291 1.3582 1.3211 7.5547 1.3053 6.9904 2.0683 1.5226 1.1082 1.0766 1.2108 2.6417 1.3282 1.2071 7.9703 2.2973 1.1506 2.0237 6.3891 6.3216 1.0510 1.1156 1.0850 1.0885 1.0933 1.0963 1.1002 0.0002 0.0187 0.0586 0.1423 0.4280 0.4894 0.2875 0.4180 1.6268 1.4131 0.5946 1.9885 0.5419 2.3607 0.4961 0.6667 0.7374 0.7367 4.2332 0.7482 4.0203 1.2741 1.0522 0.8909 0.8748 0.9908 2.2681 1.3515 1.2382 9.0294 2.8208 1.4332 2.6125 9.5415 9.6855 5.5769 6.2564 6.2619 6.3177 6.4004 6.4666 6.5352 0.0051 12.6761 0.8436 0.2648 1.4137 1.1359 0.0203 12.4373 6.0217 0.8571 32.0862 56.4400 97.6947 48.4789 0.7606 7.7104 0.1876 0.0079 107.6441 0.6942 44.5468 27.3138 12.3047 23.4567 1.8427 74.1018 219.6464 2.8100 27.3977 9.7866 2.8605 35.5518 67.2771 23.4680 56.7486 30.7542 27.9856 5.0045 7.4955 32.0311 17.2929 6.0672 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 -0.01 -0.43 0.00 0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 0.10 0.01 0.00 0.16 0.00 0.00 0.24 0.00 0.00 -0.20 0.00 0.00 -0.28 0.01 0.00 -0.12 0.00 0.00 0.15 0.01 0.00 0.26 0.00 0.01 0.41 -0.23 -0.01 -0.23 0.24 0.00 -0.23 0.00 -0.01 0.04 0.00 0.01 0.12 0.00 0.01 0.06 0.00 0.00 0.11 -0.01 0.00 -0.04 0.01 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.01 -0.29 0.01 0.01 0.17 -0.01 0.00 -0.08 0.01 0.00 0.12 -0.01 -0.01 -0.16 0.00 -0.01 -0.06 0.00 -0.35 -0.52 0.00 0.36 -0.52 -0.02 0.21 0.00 0.01 -0.27 0.01 0.00 -0.20 0.01 -0.15 -0.14 0.01 0.14 -0.09 0.01 -0.18 0.05 0.00 0.12 0.10 -0.01 -0.04 0.16 -0.01 0.12 -0.15 -0.02 -0.24 -0.21 0.02 0.28 -0.15 0.01 -0.31 0.11 0.00 0.23 0.18 -0.01 -0.06 0.30 -0.02 0.23 -0.20 -0.04 0.22 -0.13 -0.04 0.00 0.00 0.00 0.00 0.00 0.29 0.00 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