Gaussian 09 GINC-KIMIK2100 CBGUSER 000006916 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 125.5126 0 1 AuxInfo=1/0/N:6,7,4,5,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:18ClO1NCCCCC3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21281.inp" -scrdir="/scratch/" chk=000006916.chk nprocshared=8 mem=21GB #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 000006916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 2 0 0 0 0 0 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 4 5 8 6 9 10 7 11 12 13 14 15 16 17 18 1.7552 1.2331 1.4583 1.4611 1.4083 1.5193 1.095 1.0956 1.5193 1.0962 1.0932 1.0949 1.0948 1.0943 1.0946 1.0948 1.0944 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 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 13 13 14 5 5 5 16 16 17 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 3 3 115.1934 122.4012 122.4054 111.1828 109.8165 108.6072 110.9413 108.7713 107.4108 111.1827 108.9205 110.8743 109.7798 109.9737 105.9678 111.0865 111.2775 110.3129 107.6853 108.1939 108.1628 111.4907 111.2277 110.2436 107.5888 108.1274 108.0253 121.0111 117.257 121.7307 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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 9 10 6 9 10 7 11 12 7 11 12 1 2 1 2 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 -89.9995 33.1677 150.356 89.9992 -146.8336 -29.6453 -90.0027 31.0946 147.3233 89.9986 -148.9041 -32.6754 179.6102 0.0082 -0.3911 -179.9932 -58.8947 61.077 -178.8661 178.5855 -61.4428 58.614 60.6521 -179.3762 -59.3194 -59.9524 60.136 179.9421 179.4557 -60.4559 59.3502 63.2394 -176.6722 -56.8661 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 91 108 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 18 18 18 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= 12758 LenC2= 2543 LenP2D= 8954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.10D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00501 0.00510 0.00862 0.00914 0.01085 0.01623 0.04199 0.04338 0.05449 0.05478 0.05585 0.05634 0.05763 0.05767 0.07601 0.08546 0.09651 0.10009 0.12853 0.12892 0.15648 0.15984 0.16001 0.16005 0.16018 0.16209 0.22024 0.22171 0.24376 0.25020 0.25828 0.30330 0.31110 0.32611 0.33662 0.34121 0.34216 0.34250 0.34267 0.34282 0.34299 0.34358 0.34406 0.35079 0.38151 0.39331 0.46357 0.84864 RFO step: Lambda=-3.64316305D-06. 1 2 3 0.00258872 0.00000395 0.00000000 0.00000307 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.65437 2.34240 2.82777 2.80700 2.57571 2.91225 2.08779 2.08429 2.91369 2.08956 2.08077 2.08434 2.08781 2.08839 2.08426 2.08801 2.08822 2.04781 2.03434 2.20104 1.96003 1.86898 1.88434 1.93772 1.92299 1.88709 1.96748 1.86257 1.90165 1.92686 1.92498 1.87714 1.92884 1.94573 1.91914 1.89455 1.88845 1.88562 1.92807 1.94486 1.91884 1.89460 1.89014 1.88594 2.06795 1.97006 2.24517 -1.58687 0.54455 2.57288 1.55623 -2.59553 -0.56721 -1.57112 0.54702 2.56908 1.56880 -2.59624 -0.57419 3.12084 -0.01522 -0.01910 3.12804 -1.08980 1.01884 3.10972 3.10151 -1.07304 1.01784 1.01143 3.12006 -1.07224 -1.11121 0.99638 3.08689 3.09077 -1.08482 1.00569 1.01866 3.12626 -1.06641 -0.00002 0.00017 -0.00018 -0.00018 -0.00010 -0.00004 0.00009 0.00006 -0.00004 0.00005 0.00017 0.00008 0.00011 0.00004 0.00008 0.00009 0.00009 0.00046 0.00031 -0.00077 0.00006 0.00004 0.00008 -0.00005 -0.00009 -0.00004 0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00010 -0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00009 -0.00002 -0.00002 -0.00004 0.00049 -0.00077 0.00028 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00003 0.00001 0.00005 0.00003 0.00000 0.00005 0.00000 0.00005 0.00001 -0.00002 0.00000 -0.00005 -0.00008 -0.00006 0.00009 0.00006 0.00008 0.00004 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00172 0.00027 0.00035 -0.00001 -0.00017 -0.00003 0.00004 -0.00022 -0.00023 -0.00017 0.00000 -0.00011 -0.00018 -0.00006 -0.00018 -0.00020 -0.00002 0.00013 0.00049 -0.00062 0.00006 0.00031 0.00008 -0.00024 -0.00031 0.00013 0.00025 -0.00004 0.00007 -0.00026 -0.00016 0.00016 -0.00003 -0.00013 -0.00020 0.00019 0.00009 0.00009 -0.00020 -0.00028 0.00001 0.00021 0.00012 0.00018 0.00033 -0.00031 -0.00002 0.00047 0.00041 0.00076 0.00036 0.00030 0.00065 -0.00007 -0.00026 -0.00007 0.00005 -0.00014 0.00005 0.00029 0.00027 0.00017 0.00015 0.00008 0.00022 0.00012 -0.00018 -0.00005 -0.00015 0.00002 0.00015 0.00005 0.00028 0.00022 0.00026 0.00035 0.00029 0.00033 0.00042 0.00036 0.00040 0.00321 -0.00038 -0.00117 -0.00053 0.00020 -0.00012 0.00016 0.00056 0.00027 0.00046 0.00039 0.00042 0.00060 0.00020 0.00057 0.00062 0.00023 0.00120 0.00014 -0.00135 0.00032 0.00008 0.00077 0.00002 -0.00006 -0.00116 -0.00041 0.00033 -0.00046 0.00086 0.00010 -0.00044 -0.00016 0.00024 0.00097 -0.00058 -0.00025 -0.00025 0.00026 0.00058 0.00047 -0.00072 -0.00020 -0.00043 0.00094 -0.00193 0.00098 -0.00218 -0.00190 -0.00283 -0.00190 -0.00162 -0.00255 0.00285 0.00389 0.00333 0.00254 0.00358 0.00302 -0.00037 0.00133 -0.00006 0.00163 0.00055 -0.00014 0.00034 0.00022 -0.00047 0.00001 0.00169 0.00101 0.00149 0.00048 0.00013 0.00028 -0.00026 -0.00061 -0.00046 -0.00032 -0.00067 -0.00052 0.00149 -0.00012 -0.00082 -0.00054 0.00002 -0.00015 0.00020 0.00034 0.00004 0.00029 0.00039 0.00031 0.00043 0.00013 0.00039 0.00042 0.00021 0.00133 0.00064 -0.00197 0.00038 0.00039 0.00085 -0.00022 -0.00036 -0.00104 -0.00016 0.00028 -0.00039 0.00060 -0.00006 -0.00028 -0.00019 0.00011 0.00078 -0.00040 -0.00016 -0.00016 0.00005 0.00029 0.00047 -0.00051 -0.00009 -0.00025 0.00127 -0.00224 0.00096 -0.00171 -0.00149 -0.00207 -0.00154 -0.00132 -0.00190 0.00278 0.00363 0.00325 0.00259 0.00344 0.00306 -0.00008 0.00160 0.00011 0.00179 0.00064 0.00008 0.00046 0.00004 -0.00052 -0.00014 0.00171 0.00115 0.00154 0.00077 0.00035 0.00054 0.00010 -0.00032 -0.00013 0.00010 -0.00031 -0.00012 3.65586 2.34229 2.82695 2.80646 2.57573 2.91210 2.08799 2.08463 2.91373 2.08985 2.08116 2.08465 2.08823 2.08852 2.08464 2.08843 2.08843 2.04914 2.03497 2.19907 1.96040 1.86937 1.88519 1.93750 1.92262 1.88605 1.96732 1.86285 1.90126 1.92747 1.92492 1.87686 1.92865 1.94584 1.91992 1.89415 1.88829 1.88546 1.92813 1.94515 1.91931 1.89409 1.89005 1.88569 2.06922 1.96782 2.24613 -1.58858 0.54306 2.57080 1.55470 -2.59685 -0.56910 -1.56834 0.55065 2.57233 1.57139 -2.59280 -0.57112 3.12076 -0.01362 -0.01898 3.12983 -1.08916 1.01892 3.11018 3.10155 -1.07356 1.01770 1.01314 3.12122 -1.07071 -1.11045 0.99674 3.08744 3.09087 -1.08513 1.00556 1.01877 3.12595 -1.06653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000772 0.000161 0.009520 0.002589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.590370e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 4 5 8 6 9 10 7 11 12 13 14 15 16 17 18 1.9338 1.2395 1.4964 1.4854 1.363 1.5411 1.1048 1.103 1.5419 1.1057 1.1011 1.103 1.1048 1.1051 1.1029 1.1049 1.105 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 13 13 14 5 5 5 16 16 17 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 3 3 117.3309 116.5589 126.1101 112.3014 107.0849 107.9647 111.0231 110.1789 108.122 112.7281 106.7173 108.9568 110.4012 110.2934 107.552 110.5146 111.4822 109.9588 108.5495 108.2005 108.0382 110.4704 111.4321 109.9413 108.5528 108.2968 108.0563 118.4847 112.8759 128.6387 -DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0008|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 9 10 6 9 10 7 11 12 7 11 12 1 2 1 2 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 -90.9209 31.2003 147.4149 89.1656 -148.7132 -32.4986 -90.0188 31.3421 147.1974 89.8854 -148.7537 -32.8984 178.8107 -0.8719 -1.0941 179.2233 -62.4407 58.375 178.1736 177.7034 -61.4808 58.3177 57.9507 178.7664 -61.435 -63.6679 57.0885 176.866 177.0881 -62.1555 57.622 58.3651 179.1215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.5126 AuxInfo=1/0/N:6,7,4,5,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:18ClO1NCCCCC3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.613675 0.000000 2.707006 2.308790 0.000000 4.093180 2.844124 1.458338 0.000000 3.012902 3.643330 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2.520607 3.384298 1.541857 4.564685 0.000000 1.933811 1.239547 1.363005 2.433276 2.539794 3.272339 3.398289 0.000000 4.822911 3.809075 2.105039 1.104811 2.595646 2.194813 3.061100 3.272464 0.000000 4.412073 2.484856 2.115136 1.102959 3.393873 2.182700 3.999970 2.532275 1.787505 0.000000 4.044402 4.395510 2.091412 2.585835 1.105748 3.059783 2.188294 3.335132 2.419185 3.623158 0.000000 2.575288 3.933815 2.116946 3.402997 1.101094 4.006608 2.183431 2.715625 3.634802 4.212096 1.780290 0.000000 4.762132 3.037545 2.808543 2.186991 3.876853 1.102983 5.167533 3.101541 3.108138 2.516196 3.744791 4.278932 0.000000 5.124739 4.185886 2.792651 2.200604 3.185620 1.104819 4.482807 3.719638 2.567721 3.109320 2.575381 3.682055 1.792352 0.000000 6.000099 4.259848 3.471535 2.181509 4.309680 1.105127 5.327495 4.221723 2.524874 2.531172 3.875053 5.029028 1.788666 1.788317 0.000000 3.103622 4.327979 2.818905 3.890082 2.187068 5.178694 1.102942 3.264894 3.758605 4.285989 3.103379 2.519621 5.621071 5.233158 5.991794 0.000000 4.397536 4.724920 2.784144 3.172129 2.200727 4.476272 1.104926 3.777285 2.567324 3.666832 2.563201 3.108982 5.216735 4.528157 5.046600 1.792443 0.000000 4.316862 5.538467 3.465757 4.298265 2.181886 5.318415 1.105039 4.370650 3.863882 5.016860 2.511862 2.530144 5.973792 5.042420 6.064146 1.789650 1.788537 0.000000 1.9450016 1.3065939 0.8856116 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 12758 LenC2= 2531 LenP2D= 8876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.47D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -785.783569997446 -785.409752541975 0.373817455471 -785.860486644650 -0.450734102675 -786.042428359075 -0.181941714425 -786.044258700167 -0.001830341092 -786.061432730138 -0.017174029970 -786.061668895022 -0.000236164885 -786.061682891618 -0.000013996596 -786.061684266446 -0.000001374827 -786.061744117493 -0.000059851047 -786.061743996232 0.000000121261 -786.061744147776 -0.000000151544 -786.061744309530 -0.000000161754 -786.061744318863 -0.000000009333 -786.061744319189 -0.000000000326 -786.061744319223 -0.000000000034 -786.061744319222 0.000000000001 -786.061744319 17 7.836267777084e+02 -2.788073841329e+03 7.510946028597e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18329522. IVT= 55090 IEndB= 55090 NGot= 2818572288 MDV= 2801191758 LenX= 2801191758 LenY= 2801179653 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.96473443e-01 -1.54979384e+00 -2.38026083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.040581750 -0.011713174 -0.017078785 -0.002338462 0.025593314 0.009191627 0.034045778 0.003878353 -0.011243621 -0.001690683 0.017834689 0.007487204 0.003624141 -0.005558385 -0.003671317 -0.006057764 0.001405391 -0.005443259 0.002953268 -0.007225427 0.003616921 -0.067201574 -0.017131502 0.016770511 0.001131565 -0.006776963 0.001744280 0.000846327 0.003279144 0.005120348 -0.006306000 -0.000891778 -0.002224128 0.004301323 0.002200614 -0.004415941 0.001914757 0.005143777 -0.000463246 -0.001092075 -0.004761701 -0.005563003 -0.007115404 0.000658146 0.001644118 0.005223899 0.002645349 0.001258203 -0.004707984 -0.001442772 0.004929121 0.001887138 -0.007137075 -0.001659034 0.067201574 0.013774496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.074982899634 -786.075000771387 -0.000017871753 -786.074992873333 0.000007898054 -786.075004089491 -0.000011216159 -786.075004828331 -0.000000738839 -786.075004837246 -0.000000008915 -786.075004841367 -0.000000004121 -786.075004841543 -0.000000000176 -786.075004841570 -0.000000000028 -786.075004841579 -0.000000000009 -786.075004842 10 7.831613182714e+02 -2.769464369506e+03 7.421470917801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18328565. IVT= 55090 IEndB= 55090 NGot= 2818572288 MDV= 2801191758 LenX= 2801191758 LenY= 2801179653 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= 5886 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 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 -100.687363 -18.774774 -14.062329 -10.048426 -9.955147 -9.954504 -9.903942 -9.902359 -9.166102 -6.990909 -6.979109 -6.978256 -0.991310 -0.887195 -0.745814 -0.715082 -0.692349 -0.603544 -0.595580 -0.498189 -0.469734 -0.443549 -0.420752 -0.405541 -0.398852 -0.376712 -0.365274 -0.356770 -0.350539 -0.338337 -0.325698 -0.322624 -0.269092 -0.262127 -0.242880 -0.230543 -0.040861 -0.032924 0.072689 0.075754 0.076155 0.089638 0.099354 0.133388 0.135249 0.142810 0.156535 0.160825 0.166788 0.181615 0.186266 0.192195 0.220723 0.231331 0.235871 0.250188 0.265220 0.279854 0.285959 0.318873 0.329762 0.359366 0.364758 0.378567 0.386026 0.423592 0.450020 0.456978 0.509078 0.599555 0.617828 0.644621 0.673990 0.678650 0.752404 0.757140 0.763777 0.798116 0.835048 0.853986 0.875555 0.925056 0.955495 0.981893 1.034603 1.061016 1.077108 1.082085 1.085868 1.100053 1.124417 1.144891 1.216383 1.384075 1.387146 1.638091 5.896619 5.923403 5.938831 8.769270 22.340547 22.478562 22.510571 22.600416 22.625062 31.445591 41.509917 217.658421 137.016935 29.116837 22.047078 15.959170 15.959071 15.959281 15.957191 15.957201 21.398329 20.480655 20.496595 20.497196 2.561379 2.053815 2.672360 1.580750 1.724643 1.586134 1.433049 1.481648 1.372149 1.625467 1.274748 1.469276 1.190556 1.982802 1.188182 1.558758 1.133578 1.309682 1.119649 1.148928 2.332192 2.376226 2.521912 2.037238 2.839059 2.317374 1.417895 1.007152 1.427585 1.462542 1.125449 1.079173 1.159992 1.274889 1.016434 1.112113 0.994667 1.216426 1.306036 1.259346 1.273993 1.300039 1.308964 1.249741 1.856328 1.396551 1.771501 1.709254 1.649520 1.532165 1.938152 2.541692 2.511341 2.330662 2.228507 1.820050 3.357801 2.934404 2.224470 2.829572 2.449151 3.114382 2.995792 2.501792 2.657397 2.735726 2.784677 3.007970 2.993641 2.894934 3.075176 2.998318 2.663030 2.760742 2.707983 2.630223 2.649881 2.960318 2.591318 2.671612 3.058236 3.155535 3.415619 5.077196 16.519891 16.573120 16.519102 34.817322 57.398774 57.407652 57.409615 57.378407 57.382608 80.072805 105.845985 561.846975 7.831613182714D+02 PT364.600S 2017-04-14T10:01:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C H H H H H H H H H H -0.004531 -0.186018 -0.054129 -0.362200 -0.382700 -0.654401 -0.644482 -0.022043 0.220363 0.258617 0.226004 0.246998 0.250546 0.210542 0.222567 0.238099 0.215426 0.221342 0.00000 -9.95450 -9.90394 -9.90236 -9.16610 -6.99091 -6.97911 -6.97826 -0.99131 -0.88720 -0.74581 -0.71508 -0.69235 -0.60354 -0.59558 -0.49819 -0.46973 -0.44355 -0.42075 -0.40554 -0.39885 -0.37671 -0.36527 -0.35677 -0.35054 -0.33834 -0.32570 -0.32262 -0.26909 -0.26213 -0.24288 -0.23054 -0.04086 -0.03292 0.07269 0.07575 0.07615 0.08964 0.09935 0.13339 0.13525 0.14281 0.15654 0.16083 0.16679 0.18162 0.18627 0.19219 0.22072 0.23133 0.23587 0.25019 0.26522 0.27985 0.28596 0.31887 0.32976 0.35937 0.36476 0.37857 0.38603 0.42359 0.45002 0.45698 0.50908 0.59955 0.61783 0.64462 0.67399 0.67865 0.75240 0.75714 0.76378 0.79812 0.83505 0.85399 0.87556 0.92506 0.95550 0.98189 1.03460 1.06102 1.07711 1.08209 1.08587 1.10005 1.12442 1.14489 1.21638 1.38407 1.38715 1.63809 5.89662 5.92340 5.93883 8.76927 22.34055 22.47856 22.51057 22.60042 22.62506 31.44559 41.50992 217.65842 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 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 -100.68736 -18.77477 -14.06233 -10.04843 -9.95515 -9.95450 -9.90394 -9.90236 -9.16610 -6.99091 -6.97911 -6.97826 -0.99131 -0.88720 -0.74581 -0.71508 -0.69235 -0.60354 -0.59558 -0.49819 -0.46973 -0.44355 -0.42075 -0.40554 -0.39885 -0.37671 -0.36527 -0.35677 -0.35054 -0.33834 -0.32570 -0.32262 -0.26909 -0.26213 -0.24288 -0.23054 -0.04086 -0.03292 0.07269 0.07575 0.07615 0.08964 0.09935 0.13339 0.13525 0.14281 0.15654 0.16083 0.16679 0.18162 0.18627 0.19219 0.22072 0.23133 0.23587 0.25019 0.26522 0.27985 0.28596 0.31887 0.32976 0.35937 0.36476 0.37857 0.38603 0.42359 0.45002 0.45698 0.50908 0.59955 0.61783 0.64462 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-0.00408 0.02111 0.00145 0.07366 -0.01326 -0.07048 0.22461 -0.44574 -0.27612 0.01865 0.25101 -0.44042 -1.03704 1.37789 -0.51912 -0.84132 -0.23003 0.55963 -0.20751 -0.26353 -0.25230 -0.44082 0.17301 0.21983 -0.45974 -0.28552 0.28683 -0.20893 0.29808 -0.61551 -0.37949 0.20650 0.05336 0.10431 -0.50752 0.33140 0.27246 -0.28633 -0.18164 -0.31741 -0.65539 0.21585 -0.14785 0.26366 0.57945 -0.12435 0.26359 0.72046 0.85491 -0.21131 -0.67876 0.12440 -0.28078 1.31461 -1.45384 -0.06740 1.39116 0.61436 0.18552 0.05780 -0.13745 -0.04887 -0.26213 -0.11567 -0.01848 0.03183 -0.01339 -0.03737 -0.05085 -0.07384 0.05855 -0.10507 -0.08048 -0.01477 -0.01199 -0.00716 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 N 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 H 1S 2S 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 17 H 1S 2S 18 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 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 N 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 H 1S|2S|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|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97476 1.01082 1.08711 0.92081 1.78541 1.80221 1.79934 0.22938 0.22760 0.22838 0.69280 0.91296 0.87046 0.68763 0.97563 0.95695 1.13256 0.85912 0.98135 0.84868 1.21412 1.07443 1.08264 0.38147 0.23183 0.36892 1.15922 0.83114 0.82718 0.64509 0.96434 0.96958 1.13880 0.09608 0.04895 0.36626 1.17435 0.81427 0.73790 0.62909 0.74985 0.96576 0.90878 0.04145 0.19197 0.14199 1.17434 0.81430 0.73635 0.62119 0.95474 0.76649 0.90608 0.18877 0.05091 0.14010 1.17424 0.81440 0.72702 0.67546 0.89651 0.92682 0.88741 0.16964 0.21426 0.15728 1.17425 0.81440 0.72710 0.67288 0.92231 0.89868 0.88850 0.20438 0.17229 0.16075 1.17462 0.81431 0.79009 0.37681 0.80401 0.86243 0.78321 0.10434 0.09303 0.17127 0.51532 0.26490 0.51092 0.23288 0.51544 0.26553 0.50995 0.23579 0.50831 0.24178 0.51002 0.27706 0.50807 0.26870 0.50782 0.24760 0.51013 0.27825 0.50842 0.26990 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C H H H H H H H H H H -0.130103 -0.175115 -0.046623 -0.355398 -0.353266 -0.643057 -0.635533 0.025884 0.219787 0.256196 0.219029 0.254263 0.249915 0.212922 0.223224 0.244578 0.211619 0.221678 0.00000 -1.34154126e+00 -1.61729064e+00 -9.80408651e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4099 -4.1107 -0.2492 5.3467 -56.8719 -59.9226 -55.6744 -3.0968 -0.0652 -0.7364 0.6178 -2.4330 1.8152 -3.0968 -0.0652 -0.7364 -53.3880 -19.2937 12.8508 -15.6190 -2.4782 7.3869 -13.6746 -0.6556 -1.5913 0.4113 -951.2960 -664.9421 -172.0516 -13.1780 15.7767 -13.6534 9.6482 17.1728 18.3384 -268.9749 -187.5779 -136.0285 7.4264 4.4807 -0.4549 0 -786.0750048 2.735E-9 1.636E-4 0.4593006,-1.8088667,1.349566,-2.3024118,-0.0484437,-0.5475024 C01 [X(C5H10Cl1N1O1)] -1.3415413 -1.6172906 -0.0980409 @ -0.000108370 -0.000318747 -0.000055109 -0.000110650 0.000113350 0.000129404 -0.000452861 -0.000259686 0.000080221 0.000551525 0.000078537 -0.000332989 0.000218715 0.000296637 0.000300334 -0.000057342 -0.000047159 0.000293455 -0.000048635 0.000032632 -0.000231266 0.000138981 0.000147269 -0.000141018 -0.000121656 -0.000029602 0.000086999 -0.000163192 -0.000017121 0.000095082 -0.000011079 0.000001124 -0.000093911 0.000144972 0.000024861 -0.000098530 0.000037877 0.000068469 -0.000034413 -0.000002118 -0.000051642 -0.000095933 -0.000056342 0.000027331 -0.000050215 0.000050887 0.000044232 0.000052907 -0.000043431 -0.000014593 0.000080297 0.000032717 -0.000095892 0.000014684 125.5126 AuxInfo=1/0/N:6,7,4,5,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:18ClO1NCCCCC3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000006916 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 125.5126 0 1 AuxInfo=1/0/N:6,7,4,5,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:18ClO1NCCCCC3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17448.inp" -scrdir="/scratch/" chk=000006916-Freq.chk nprocshared=12 mem=21GB #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 000006916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 2 0 0 0 0 0 1 1 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 (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| 0.000559 0.000174 0.032457 0.011400 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.952175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 458.0809749134 108 244 108 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.5126 AuxInfo=1/0/N:6,7,4,5,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:18ClO1NCCCCC3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.750004 0.000000 2.765260 2.346092 0.000000 4.181410 2.830425 1.496388 0.000000 3.046333 3.711544 1.485399 2.546887 0.000000 4.963761 3.478776 2.522772 1.541097 3.386737 0.000000 3.617314 4.515052 2.520607 3.384298 1.541856 4.564684 0.000000 1.933811 1.239547 1.363005 2.433275 2.539794 3.272338 3.398289 0.000000 4.822911 3.809075 2.105039 1.104812 2.595646 2.194813 3.061100 3.272464 0.000000 4.412073 2.484857 2.115136 1.102959 3.393874 2.182699 3.999971 2.532275 1.787505 0.000000 4.044403 4.395511 2.091412 2.585835 1.105748 3.059783 2.188294 3.335132 2.419185 3.623158 0.000000 2.575288 3.933815 2.116946 3.402997 1.101095 4.006607 2.183431 2.715625 3.634802 4.212096 1.780290 0.000000 4.762132 3.037545 2.808543 2.186991 3.876853 1.102983 5.167533 3.101540 3.108138 2.516196 3.744791 4.278932 0.000000 5.124738 4.185886 2.792651 2.200603 3.185619 1.104819 4.482807 3.719637 2.567721 3.109319 2.575381 3.682054 1.792352 0.000000 6.000098 4.259848 3.471535 2.181509 4.309679 1.105127 5.327494 4.221722 2.524874 2.531171 3.875052 5.029027 1.788666 1.788317 0.000000 3.103622 4.327980 2.818904 3.890082 2.187067 5.178694 1.102942 3.264894 3.758605 4.285989 3.103378 2.519621 5.621071 5.233157 5.991793 0.000000 4.397536 4.724921 2.784144 3.172129 2.200726 4.476272 1.104926 3.777285 2.567325 3.666833 2.563201 3.108982 5.216736 4.528157 5.046600 1.792442 0.000000 4.316862 5.538468 3.465757 4.298265 2.181886 5.318415 1.105039 4.370650 3.863882 5.016861 2.511863 2.530145 5.973793 5.042419 6.064146 1.789649 1.788537 0.000000 C5H10ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.5126 AuxInfo=1/0/N:6,7,4,5,8,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.1/rA:18ClO1NCCCCC3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 1.9450012 1.3065944 0.8856117 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= 12758 LenC2= 2531 LenP2D= 8876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.47D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -785.830021758915 -785.453089237759 0.376932521156 -785.889289234830 -0.436199997071 -786.060283568179 -0.170994333349 -786.063501455061 -0.003217886883 -786.074613385660 -0.011111930599 -786.074908846735 -0.000295461075 -786.074958288150 -0.000049441415 -786.074961702779 -0.000003414629 -786.074963809154 -0.000002106376 -786.075002732415 -0.000038923261 -786.075002714380 0.000000018035 -786.075002707297 0.000000007083 -786.075002920125 -0.000000212828 -786.075002926483 -0.000000006358 -786.075002926768 -0.000000000286 -786.075002926789 -0.000000000021 -786.075002926782 0.000000000008 -786.075002927 18 7.831613080201e+02 -2.769464369648e+03 7.421470837874e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18329177. IVT= 55702 IEndB= 55702 NGot= 2818572288 MDV= 2801191146 LenX= 2801191146 LenY= 2801179041 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18322201. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.55D-15 1.75D-09 XBig12= 1.14D+02 6.67D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.55D-15 1.75D-09 XBig12= 6.59D+01 2.81D+00. 54 vectors produced by pass 2 Test12= 4.55D-15 1.75D-09 XBig12= 2.55D-01 7.97D-02. 54 vectors produced by pass 3 Test12= 4.55D-15 1.75D-09 XBig12= 1.39D-04 1.49D-03. 27 vectors produced by pass 4 Test12= 4.55D-15 1.75D-09 XBig12= 1.45D-08 1.96D-05. 4 vectors produced by pass 5 Test12= 4.55D-15 1.75D-09 XBig12= 6.85D-13 1.27D-07. 1 vectors produced by pass 6 Test12= 4.55D-15 1.75D-09 XBig12= 1.08D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 248 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.026 1.160 78.031 4.298 4.877 54.469 150.649 5.218 142.213 17.218 22.945 88.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT300.300S 2017-04-14T10:01:42.000+02:00 -100.68737 -18.77477 -14.06233 -10.04843 -9.95515 -9.95450 -9.90394 -9.90235 -9.16611 -6.99091 -6.97911 -6.97826 -0.99131 -0.88719 -0.74582 -0.71508 -0.69235 -0.60354 -0.59558 -0.49819 -0.46973 -0.44355 -0.42075 -0.40554 -0.39885 -0.37671 -0.36527 -0.35677 -0.35054 -0.33834 -0.32570 -0.32262 -0.26909 -0.26213 -0.24288 -0.23054 -0.04086 -0.03292 0.07269 0.07576 0.07615 0.08964 0.09937 0.13339 0.13525 0.14281 0.15654 0.16082 0.16679 0.18161 0.18627 0.19220 0.22072 0.23133 0.23585 0.25019 0.26522 0.27986 0.28596 0.31887 0.32974 0.35935 0.36474 0.37857 0.38603 0.42360 0.45002 0.45698 0.50907 0.59955 0.61783 0.64462 0.67399 0.67865 0.75240 0.75713 0.76377 0.79810 0.83504 0.85399 0.87555 0.92507 0.95549 0.98190 1.03460 1.06102 1.07711 1.08208 1.08587 1.10005 1.12441 1.14489 1.21637 1.38408 1.38713 1.63810 5.89661 5.92340 5.93883 8.76927 22.34054 22.47856 22.51057 22.60042 22.62506 31.44560 41.50992 217.65842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C H H H H H H H H H H -0.130052 -0.175113 -0.046558 -0.355359 -0.353350 -0.643098 -0.635436 0.025786 0.219782 0.256186 0.219012 0.254296 0.249931 0.212928 0.223228 0.244558 0.211599 0.221660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O N C C C C C -0.130052 -0.175113 -0.046558 0.120608 0.119958 0.042990 0.042381 0.025786 0.00000 -1.39386329e+00 1.55603498e+00 2.46889368e-01 9.00257570e+01 1.15972533e+00 7.80310777e+01 4.29827053e+00 4.87722627e+00 5.44692778e+01 -13.0607 -7.6295 0.0029 0.0032 0.0033 12.2407 47.5411 75.5261 77.6120 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 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 47.0377 75.5056 77.5912 130.4835 207.8453 214.1710 273.0089 308.9249 336.1092 385.5897 441.1649 492.5775 615.1204 627.4824 770.3531 781.9943 817.9014 941.2406 1001.4859 1070.9157 1081.0877 1094.7828 1110.4634 1195.6694 1238.9365 1294.7070 1341.8875 1355.8304 1377.8588 1390.4119 1392.6015 1461.0768 1467.7645 1469.5455 1479.1527 1482.7607 1485.9531 1735.9736 2990.0932 2990.2167 3014.8340 3020.1948 3075.7945 3079.2112 3090.0257 3095.1034 3106.2163 3108.4738 2.6624 2.8855 6.3838 3.5134 1.1605 1.1367 2.7308 2.8047 4.0512 5.5732 2.9487 3.4596 9.4251 4.0978 1.6498 1.1409 1.7862 2.1012 2.5698 2.0838 1.9336 1.9637 1.8963 2.9039 1.6796 1.2254 1.2600 1.2827 1.8938 1.2136 1.2163 1.0618 1.0452 1.0465 1.0623 1.0641 1.0838 11.1072 1.0358 1.0358 1.0647 1.0621 1.1017 1.0992 1.0997 1.0974 1.1028 1.1024 0.0035 0.0097 0.0226 0.0352 0.0295 0.0307 0.1199 0.1577 0.2696 0.4882 0.3381 0.4946 2.1012 0.9506 0.5768 0.4111 0.7040 1.0968 1.5186 1.4081 1.3315 1.3867 1.3778 2.4459 1.5189 1.2102 1.3368 1.3893 2.1183 1.3823 1.3898 1.3355 1.3266 1.3315 1.3694 1.3784 1.4100 19.7216 5.4561 5.4569 5.7017 5.7078 6.1407 6.1408 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