Gaussian 09 GINC-KIMIK2073 CBGUSER 000277053 EM64L-G09RevD.01 21-Mar-2018 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 281.60709999999983 0 1 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,7,12,10,9,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s7;s8;s2s9s10;s9;s8;s10;s7;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30447.inp" -scrdir="/scratch/" chk=000277053.chk nprocshared=4 mem=3GB #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 000277053 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R25 R26 R27 R28 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 20 11 20 6 6 16 8 9 15 10 13 11 12 11 14 18 20 17 21 16 22 19 23 17 24 19 25 26 1.7773 1.1984 1.1884 1.2199 1.2179 1.4809 1.4789 1.4285 1.3836 1.4305 1.3852 1.5166 1.3806 1.5036 1.3785 1.4152 1.4897 1.4067 1.0893 1.4162 1.0982 1.4116 1.0896 1.3991 1.0985 1.3906 1.0925 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 A45 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 2 2 9 9 9 18 8 8 17 10 10 16 7 7 19 6 6 14 13 13 16 12 12 19 15 15 18 1 1 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 16 16 9 15 15 10 13 13 11 12 12 11 14 14 9 10 10 18 20 20 17 21 21 16 22 22 19 23 23 14 17 17 16 24 24 19 25 25 18 26 26 3 12 12 125.2694 117.2309 117.4997 108.4486 130.6696 120.8816 108.4686 130.6682 120.8632 109.2738 120.3092 130.4169 109.5527 121.3738 129.0735 127.3761 128.3674 104.256 119.0179 121.9938 118.9884 118.3206 121.5347 120.1448 117.1705 122.1901 120.6393 118.3162 121.4432 120.2405 118.8729 119.1723 121.9548 120.3171 120.1391 119.5438 120.2925 119.5204 120.1871 121.1824 119.0988 119.7187 120.9943 110.0069 128.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 4 5 5 9 9 15 15 8 8 15 15 8 8 9 9 7 7 13 13 7 7 10 10 7 7 12 12 7 7 11 11 8 8 14 14 8 8 11 11 9 9 20 20 9 9 18 18 8 8 21 21 10 10 22 22 7 7 23 23 6 6 14 14 12 12 25 25 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 18 18 18 18 20 20 20 20 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 19 19 19 19 14 17 14 17 10 13 10 13 11 12 11 12 19 23 19 23 11 14 11 14 17 21 17 21 2 10 2 10 18 20 18 20 2 9 2 9 16 22 16 22 19 25 19 25 1 3 1 3 16 24 16 24 6 17 6 17 18 26 18 26 13 24 13 24 15 26 15 26 179.955 -0.0427 -0.0546 179.9477 -0.0001 179.9443 -179.8197 0.1246 0.1083 -179.8358 179.9489 0.0049 179.7451 -0.1713 -0.0555 -179.9719 -0.1093 179.9201 179.9399 -0.0307 -179.9198 0.0592 0.0187 179.9978 179.6013 -0.168 -0.4622 179.7685 0.1335 -179.8038 -179.7971 0.2655 -179.598 0.1682 0.3697 -179.8642 0.0263 -179.9717 -179.938 0.064 -0.2228 179.7062 179.7164 -0.3545 -88.2601 94.0729 91.8026 -85.8645 -0.0045 179.9899 -179.9838 0.0105 179.9903 -0.012 -0.0116 179.986 -0.0348 -179.94 179.8826 -0.0225 179.9988 0.0044 0.0012 -179.9932 0.1752 -179.9202 -179.7533 0.1513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 9316 NPrTT= 48642 LenC2= 7984 LenP2D= 26419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.77D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00622 0.01056 0.01447 0.01562 0.01628 0.01709 0.01731 0.01772 0.01845 0.02002 0.02009 0.02048 0.02081 0.02132 0.02140 0.02167 0.02180 0.02184 0.02507 0.04818 0.06516 0.09694 0.11116 0.15359 0.15972 0.15999 0.16001 0.16009 0.16052 0.20522 0.22088 0.22191 0.22513 0.23549 0.24112 0.24579 0.24874 0.24932 0.24978 0.24986 0.25036 0.25271 0.25696 0.26208 0.29616 0.30963 0.31771 0.33642 0.33856 0.33890 0.34200 0.34517 0.34534 0.34876 0.34921 0.36614 0.38885 0.41192 0.41308 0.43052 0.44052 0.44783 0.45922 0.47143 0.47268 0.48553 0.49939 0.66401 0.95882 1.01790 1.04640 RFO step: Lambda=-2.60953100D-07. 1 2 0.00044909 0.00000017 0.00000077 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A38 A39 A40 A41 A42 A43 A44 A45 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.58065 2.37463 2.31765 2.44015 2.43755 2.80817 2.80687 2.69611 2.65734 2.69798 2.65905 2.85447 2.65943 2.84650 2.64247 2.69148 2.82732 2.67390 2.06800 2.67646 2.06590 2.67967 2.06859 2.67193 2.06612 2.67033 2.06824 2.06878 2.17005 2.05766 2.05548 1.89494 2.28049 2.10771 1.89341 2.29077 2.09900 1.90015 2.10904 2.27271 1.90290 2.13081 2.24936 2.22688 2.22347 1.83175 2.06714 2.16913 2.04691 2.07129 2.12158 2.09031 2.03503 2.13676 2.11139 2.06577 2.11959 2.09775 2.07348 2.06925 2.14046 2.08976 2.12173 2.07170 2.10109 2.08578 2.09615 2.11476 2.09004 2.07839 2.09974 1.95070 2.22581 -3.13890 0.00120 0.00229 -3.14079 -0.02499 3.11821 3.10643 -0.03356 0.04956 -3.14119 -3.08304 0.00939 -3.11232 0.01678 0.01805 -3.13604 -0.00988 -3.13722 3.13032 0.00298 3.14090 -0.00077 0.00107 -3.14060 3.03996 -0.05403 -0.04634 -3.14033 -0.03924 3.10044 3.04142 -0.10209 -3.05559 0.03852 0.07049 -3.11858 -0.00530 3.13629 -3.12958 0.01201 0.04209 -3.11942 -3.09773 0.02396 -1.12870 2.14037 2.01100 -1.00311 -0.00248 3.14071 3.13919 -0.00080 -3.13929 0.00385 0.00230 -3.13774 -0.01506 3.12598 3.13886 -0.00328 -3.14006 -0.00002 -0.00002 3.14002 -0.01526 3.12689 -3.13682 0.00532 -0.00018 0.00004 0.00000 0.00007 0.00008 -0.00015 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00003 -0.00003 0.00007 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00007 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00092 -0.00002 0.00016 -0.00003 -0.00003 -0.00009 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00005 0.00006 0.00001 0.00000 0.00006 0.00019 0.00000 0.00001 0.00003 0.00000 0.00006 0.00002 0.00005 0.00000 -0.00003 0.00001 0.00000 -0.00006 0.00003 0.00003 0.00002 -0.00006 0.00004 0.00001 0.00002 -0.00003 -0.00005 -0.00002 0.00008 0.00000 0.00000 0.00000 0.00007 -0.00004 0.00001 -0.00006 0.00015 -0.00009 0.00001 0.00002 -0.00002 0.00008 -0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00004 0.00008 -0.00012 0.00006 -0.00001 -0.00005 0.00007 -0.00011 0.00004 -0.00004 0.00002 0.00002 0.00020 0.00020 -0.00041 0.00003 0.00000 -0.00003 -0.00006 0.00000 -0.00003 0.00007 0.00004 0.00024 0.00038 0.00018 0.00032 -0.00018 -0.00022 -0.00010 -0.00014 -0.00023 -0.00015 -0.00021 -0.00013 0.00019 0.00009 0.00016 0.00006 0.00058 -0.00037 0.00043 -0.00052 -0.00040 -0.00049 -0.00023 -0.00032 -0.00059 0.00037 -0.00069 0.00027 0.00001 0.00001 0.00012 0.00012 0.00029 0.00017 0.00037 0.00025 0.00161 0.00166 0.00153 0.00158 -0.00009 -0.00009 0.00000 0.00000 0.00003 0.00006 0.00003 0.00006 -0.00001 0.00007 0.00003 0.00011 0.00001 0.00001 -0.00002 -0.00002 -0.00009 -0.00017 0.00004 -0.00005 -0.00052 0.00010 -0.00007 0.00016 0.00017 -0.00066 -0.00003 0.00003 -0.00006 0.00006 -0.00003 -0.00023 -0.00001 -0.00011 -0.00009 -0.00012 0.00005 -0.00012 -0.00001 0.00008 0.00002 -0.00004 -0.00002 0.00011 0.00002 -0.00004 0.00000 0.00000 -0.00022 0.00011 0.00010 -0.00010 0.00012 -0.00002 0.00001 0.00001 -0.00002 0.00006 0.00004 -0.00011 -0.00004 -0.00003 0.00007 -0.00010 0.00004 0.00003 -0.00004 -0.00022 0.00026 0.00000 -0.00002 0.00002 0.00013 -0.00008 -0.00005 -0.00005 0.00005 -0.00001 0.00012 0.00009 -0.00021 0.00012 0.00000 -0.00012 0.00001 0.00004 -0.00005 0.00005 -0.00001 -0.00005 0.00010 -0.00023 0.00013 -0.00012 -0.00014 0.00002 0.00000 -0.00034 -0.00031 0.00028 0.00032 0.00052 0.00019 -0.00003 -0.00036 -0.00033 -0.00044 0.00036 0.00025 0.00003 0.00015 0.00000 0.00012 -0.00018 0.00000 -0.00014 0.00003 -0.00102 -0.00049 -0.00066 -0.00013 0.00004 0.00063 -0.00035 0.00023 0.00081 0.00028 0.00068 0.00015 -0.00003 -0.00009 0.00011 0.00005 0.00026 0.00024 -0.00029 -0.00030 -0.00116 -0.00119 -0.00058 -0.00061 0.00009 0.00013 -0.00009 -0.00005 -0.00005 -0.00003 0.00002 0.00004 -0.00006 -0.00024 0.00005 -0.00013 0.00002 -0.00002 0.00000 -0.00004 -0.00025 -0.00007 -0.00024 -0.00006 -0.00145 0.00008 0.00009 0.00013 0.00015 -0.00075 -0.00005 0.00006 -0.00007 0.00003 0.00001 -0.00018 0.00004 -0.00010 -0.00009 -0.00005 0.00024 -0.00012 -0.00001 0.00011 0.00002 0.00002 -0.00001 0.00017 0.00002 -0.00007 0.00001 0.00000 -0.00027 0.00014 0.00013 -0.00007 0.00005 0.00003 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 -0.00005 -0.00002 0.00007 -0.00003 0.00000 0.00004 -0.00010 -0.00007 0.00017 0.00001 -0.00001 -0.00001 0.00021 -0.00011 -0.00010 -0.00006 0.00005 0.00001 0.00016 0.00017 -0.00033 0.00018 -0.00001 -0.00017 0.00008 -0.00007 -0.00002 0.00002 0.00001 -0.00003 0.00030 -0.00003 -0.00028 -0.00009 -0.00013 -0.00001 -0.00006 -0.00034 -0.00034 0.00035 0.00036 0.00076 0.00057 0.00014 -0.00004 -0.00051 -0.00066 0.00026 0.00010 -0.00021 0.00000 -0.00021 -0.00001 0.00001 0.00009 0.00002 0.00010 -0.00043 -0.00086 -0.00022 -0.00065 -0.00036 0.00014 -0.00059 -0.00009 0.00022 0.00064 -0.00001 0.00042 -0.00002 -0.00008 0.00023 0.00017 0.00055 0.00041 0.00009 -0.00005 0.00046 0.00048 0.00095 0.00097 -0.00001 0.00003 -0.00008 -0.00004 -0.00002 0.00003 0.00005 0.00010 -0.00007 -0.00017 0.00008 -0.00001 0.00003 -0.00001 -0.00002 -0.00006 -0.00034 -0.00024 -0.00020 -0.00010 3.57921 2.37471 2.31774 2.44028 2.43770 2.80742 2.80682 2.69617 2.65727 2.69801 2.65906 2.85429 2.65947 2.84640 2.64237 2.69143 2.82756 2.67377 2.06800 2.67657 2.06592 2.67969 2.06858 2.67210 2.06614 2.67026 2.06826 2.06878 2.16977 2.05780 2.05562 1.89486 2.28054 2.10774 1.89343 2.29080 2.09895 1.90016 2.10906 2.27267 1.90286 2.13079 2.24943 2.22685 2.22347 1.83179 2.06704 2.16907 2.04708 2.07130 2.12158 2.09030 2.03524 2.13665 2.11129 2.06571 2.11964 2.09776 2.07364 2.06941 2.14013 2.08994 2.12172 2.07153 2.10117 2.08571 2.09613 2.11478 2.09005 2.07836 2.10005 1.95067 2.22553 -3.13899 0.00107 0.00227 -3.14085 -0.02533 3.11787 3.10678 -0.03320 0.05032 -3.14062 -3.08290 0.00934 -3.11282 0.01612 0.01831 -3.13593 -0.01009 -3.13722 3.13010 0.00297 3.14091 -0.00068 0.00109 -3.14050 3.03953 -0.05489 -0.04657 -3.14099 -0.03960 3.10058 3.04083 -0.10218 -3.05538 0.03917 0.07048 -3.11817 -0.00531 3.13621 -3.12934 0.01218 0.04263 -3.11901 -3.09764 0.02390 -1.12824 2.14085 2.01194 -1.00215 -0.00249 3.14074 3.13911 -0.00085 -3.13931 0.00388 0.00235 -3.13764 -0.01513 3.12581 3.13895 -0.00330 -3.14003 -0.00003 -0.00003 3.13997 -0.01560 3.12664 -3.13702 0.00522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000029 0.002709 0.000449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.189567e-07 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 R25 R26 R27 R28 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 20 11 20 6 6 16 8 9 15 10 13 11 12 11 14 18 20 17 21 16 22 19 23 17 24 19 25 26 1.8948 1.2566 1.2264 1.2913 1.2899 1.486 1.4853 1.4267 1.4062 1.4277 1.4071 1.5105 1.4073 1.5063 1.3983 1.4243 1.4962 1.415 1.0943 1.4163 1.0932 1.418 1.0947 1.4139 1.0933 1.4131 1.0945 1.0948 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 2 2 9 9 9 18 8 8 17 10 10 16 7 7 19 6 6 14 13 13 16 12 12 19 15 15 18 1 1 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 16 16 9 15 15 10 13 13 11 12 12 11 14 14 9 10 10 18 20 20 17 21 21 16 22 22 19 23 23 14 17 17 16 24 24 19 25 25 18 26 26 3 12 12 124.3345 117.8951 117.7704 108.572 130.6625 120.7631 108.4845 131.2514 120.264 108.8708 120.839 130.2165 109.0283 122.0867 128.879 127.5907 127.3954 104.9514 118.4385 124.2822 117.2792 118.6763 121.5578 119.7659 116.5989 122.4273 120.9738 118.36 121.4436 120.1925 118.8017 118.559 122.6392 119.7343 121.566 118.6996 120.3836 119.5061 120.1004 121.1669 119.7504 119.0828 120.3065 111.7667 127.5294 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 4 4 5 5 9 9 15 15 8 8 15 15 8 8 9 9 7 7 13 13 7 7 10 10 7 7 12 12 7 7 11 11 8 8 14 14 8 8 11 11 9 9 20 20 9 9 18 18 8 8 21 21 10 10 22 22 7 7 23 23 6 6 14 14 12 12 25 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 16 16 16 16 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 18 18 18 18 20 20 20 20 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 19 19 19 14 17 14 17 10 13 10 13 11 12 11 12 19 23 19 23 11 14 11 14 17 21 17 21 2 10 2 10 18 20 18 20 2 9 2 9 16 22 16 22 19 25 19 25 1 3 1 3 16 24 16 24 6 17 6 17 18 26 18 26 13 24 13 24 15 26 15 -179.846 0.069 0.131 -179.9541 -1.4317 178.6601 177.9853 -1.923 2.8399 -179.9769 -176.6455 0.5377 -178.3225 0.9616 1.0343 -179.6816 -0.5662 -179.7495 179.3539 0.1706 179.9606 -0.0439 0.0614 -179.9431 174.1771 -3.0955 -2.6554 -179.9279 -2.2481 177.6422 174.2606 -5.8491 -175.0725 2.2071 4.0386 -178.6817 -0.3034 179.6963 -179.3116 0.6881 2.4113 -178.7294 -177.4867 1.3726 -64.6699 122.6343 115.2216 -57.4742 -0.1421 179.9495 179.8623 -0.0461 -179.8682 0.2205 0.1321 -179.7792 -0.863 179.1052 179.8437 -0.1882 -179.9124 -0.0014 -0.0009 179.9101 -0.8742 179.1574 -179.7267 -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|-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 0 0 0 281.60709999999983 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,7,12,10,9,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s7;s8;s2s9s10;s9;s8;s10;s7;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626608 0.000000 2.597390 3.507366 0.000000 9.760963 6.689246 9.846578 0.000000 8.762231 5.436735 8.829833 2.164954 0.000000 8.729757 5.552813 8.801955 1.219900 1.217853 0.000000 4.699579 3.559158 4.647082 6.398967 6.319356 5.706590 0.000000 5.619999 3.558804 5.620023 4.920283 4.942540 4.250931 1.478862 0.000000 3.470739 2.437756 3.345110 7.000529 6.469978 6.111504 1.428474 2.358940 0.000000 5.230006 2.435946 5.223776 4.693882 4.106641 3.740045 2.360850 1.430479 2.384063 0.000000 3.869600 1.198405 3.788686 6.127653 5.240049 5.092850 2.402214 2.397227 1.516554 1.503584 0.000000 2.681351 3.140732 2.420208 8.381157 7.795233 7.483008 2.436658 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74386 1.22398 0.97481 1.01031 1.09340 0.91068 1.79995 1.80056 1.78745 0.22763 0.22740 0.22811 0.88618 0.89623 0.73167 0.93065 0.91405 0.60757 1.13246 0.85915 0.97844 0.84579 1.33845 1.11361 0.94822 0.37233 0.17926 0.32191 1.13253 0.85909 0.98769 0.83109 1.05081 1.16628 1.16864 0.30887 0.29562 0.23995 1.13260 0.85893 0.98245 0.90574 1.12409 1.18025 1.04573 0.28110 0.31612 0.35334 1.13260 0.85892 0.98336 0.90556 1.37687 0.92940 1.04295 0.42657 0.16374 0.35016 1.15949 0.83052 0.90043 0.55888 1.02370 0.97737 0.98567 0.16979 0.06608 0.29297 1.17432 0.81369 0.75617 0.42236 0.91179 0.94026 0.77024 -0.15468 -0.16612 0.21257 1.17435 0.81366 0.75853 0.44913 0.92689 0.93322 0.75040 -0.09951 -0.22705 0.20744 1.17429 0.81363 0.74739 0.51541 0.92115 0.91423 0.79207 -0.04137 -0.02013 0.22345 1.17429 0.81367 0.74860 0.47919 0.92771 0.91476 0.78964 -0.06620 -0.28926 0.23611 1.17451 0.81355 0.79155 0.30270 0.93015 0.88907 0.70066 0.37870 0.11450 0.15248 1.17429 0.81378 0.75824 0.39149 0.93660 0.90375 0.79024 -0.20133 -0.11845 0.20436 1.17431 0.81399 0.74897 0.56376 0.91764 0.95850 0.76600 0.01579 0.18050 0.22852 1.17434 0.81387 0.75181 0.62823 0.92355 0.98072 0.72342 0.17849 0.21869 0.18331 1.17433 0.81400 0.75172 0.56096 0.92772 0.95094 0.75762 0.11331 0.14328 0.22467 1.17436 0.81391 0.76662 0.36565 0.80675 0.93413 0.84569 -0.06153 -0.24983 0.22900 1.17439 0.81398 0.75679 0.57147 0.95980 0.92722 0.72545 0.15450 0.09724 0.20550 1.17436 0.81402 0.75483 0.55096 0.95525 0.90719 0.76275 0.19972 0.01179 0.22582 1.17441 0.81408 0.75988 0.51397 0.92636 0.94672 0.73812 0.00629 0.10044 0.22651 1.17457 0.81366 0.78659 0.57328 0.77822 0.87190 0.84535 0.18466 0.15056 0.05500 0.51586 0.22304 0.50108 0.17148 0.51680 0.22367 0.50413 0.20491 0.51345 0.22440 0.51476 0.23800 2.5229 7.5571 0.2001 7.9696 -142.3878 -117.2077 -122.1877 7.4292 2.4237 -1.5730 -15.1267 10.0534 5.0734 7.4292 2.4237 -1.5730 100.5076 101.0003 -30.7096 -30.6923 99.9492 -10.7014 -46.0019 3.9006 -9.3879 -8.6949 -7907.8976 -1633.8143 -332.2800 236.6094 -1.0246 199.5563 73.7014 -55.1650 78.5605 -1500.8526 -1240.7790 -362.6150 0.6482 -8.8516 60.6662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,7,12,10,9,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s7;s8;s2s9s10;s9;s8;s10;s7;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.320151 0.000000 2.727601 3.935090 0.000000 9.509272 6.792875 10.338500 0.000000 8.378564 5.468253 9.318910 2.282560 0.000000 8.386206 5.582772 9.242451 1.291269 1.289895 0.000000 4.686983 3.603908 4.817470 6.486616 6.397429 5.738206 0.000000 5.479484 3.603202 5.896799 5.001536 5.021515 4.277327 1.485331 0.000000 3.412749 2.485252 3.568616 7.091471 6.532869 6.139571 1.426721 2.364661 0.000000 4.972782 2.479322 5.594810 4.775939 4.166926 3.758173 2.364156 1.427707 2.392627 0.000000 3.620425 1.256598 4.159768 6.214566 5.290150 5.113501 2.389827 2.389479 1.510521 1.506301 0.000000 2.816251 3.187071 2.445042 8.498750 7.876017 7.535750 2.464671 3.703495 1.407309 3.779472 2.647133 0.000000 6.826085 4.878015 7.275577 4.182769 4.824053 3.795722 2.634830 1.407108 3.745878 2.458302 3.724527 5.033892 0.000000 5.972711 3.149301 6.753842 3.655450 2.771174 2.498442 3.701754 2.472786 3.766257 1.398332 2.620772 5.126981 2.879829 0.000000 5.357816 4.882288 5.196497 7.464314 7.648780 6.870146 1.406205 2.627850 2.462785 3.742334 3.727218 2.867428 3.329615 5.030928 0.000000 7.212559 4.536123 7.970130 2.381411 2.378715 1.486021 4.253986 2.791465 4.725877 2.394744 3.849271 6.131575 2.446602 1.416322 5.391913 0.000000 7.594192 5.251931 8.212295 2.767923 3.648791 2.493266 3.867533 2.427528 4.740167 2.805649 4.293640 6.114883 1.414965 2.483004 4.721169 1.413923 0.000000 3.837824 4.580571 3.100243 9.268910 8.927001 8.432424 2.817497 4.282332 2.432715 4.760760 3.891349 1.424270 5.422767 6.156170 2.466091 6.969676 6.684822 0.000000 4.990733 5.259594 4.469577 8.811937 8.821837 8.140182 2.425398 3.863322 2.809704 4.739025 4.298777 2.461958 4.724071 6.109737 1.418019 6.654263 6.095809 1.413079 0.000000 1.894801 3.181369 1.226445 9.416270 8.471475 8.339080 3.865744 4.924623 2.567290 4.645366 3.228718 1.496153 6.312402 5.847764 4.361341 7.037557 7.252233 2.494061 3.804218 0.000000 7.433114 5.787456 7.761241 4.829203 5.786231 4.668364 2.964942 2.188453 4.291058 3.460725 4.577162 5.427438 1.094340 3.974111 3.180114 3.437374 2.176508 5.538067 4.591400 6.818739 0.000000 6.007432 3.016903 6.886053 4.000839 2.452554 2.719469 4.550495 3.474306 4.325700 2.188592 2.940684 5.582527 3.972943 1.093226 5.930131 2.189710 3.470493 6.757277 6.894576 6.050355 5.067162 0.000000 6.399755 5.786026 6.274037 7.344444 7.854538 6.932199 2.186701 2.951439 3.463066 4.280959 4.574623 3.961995 3.172397 5.422419 1.094652 5.504277 4.580415 3.454611 2.184102 5.455370 2.670325 6.416919 0.000000 8.653621 6.334833 9.274276 2.402201 3.952818 2.671900 4.807063 3.432341 5.782114 3.898104 5.386805 7.135735 2.194816 3.454732 5.491992 2.163172 1.093342 7.611674 6.900432 8.315565 2.530669 4.347497 5.167814 0.000000 4.033919 5.332402 2.942986 10.355871 9.954478 9.500245 3.911933 5.375094 3.425031 5.797499 4.809536 2.182175 6.511786 7.184792 3.454579 8.045123 7.779238 1.094467 2.178512 2.675902 6.589362 7.726472 4.353515 8.702706 0.000000 5.853934 6.347146 5.190158 9.633477 9.795178 9.046575 3.420437 4.787415 3.904337 5.771912 5.391949 3.446881 5.472910 7.121190 2.179429 7.566048 6.878910 2.167754 1.094752 4.661029 5.152167 7.944476 2.511773 7.590676 2.494127 0.000000 0.6475213 0.1683508 0.1398468 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= 209 209 209 209 209 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 48642 LenC2= 7956 LenP2D= 26252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.87D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1351.06321290417 -1350.22499598445 0.838216919715 -1349.05119023234 1.173805752112 -1351.20524322294 -2.154052990599 -1351.46227206999 -0.257028847053 -1351.42838248544 0.033889584556 -1351.46850226654 -0.040119781107 -1351.50918326888 -0.040681002339 -1351.51005177014 -0.000868501257 -1351.51029375788 -0.000241987739 -1351.51034170532 -0.000047947438 -1351.51035097340 -0.000009268085 -1351.51035601559 -0.000005042189 -1351.51036187248 -0.000005856894 -1351.51036082877 0.000001043717 -1351.51036231465 -0.000001485882 -1351.51036234137 -0.000000026725 -1351.51036243125 -0.000000089876 -1351.51036245508 -0.000000023830 -1351.51036245616 -0.000000001079 -1351.51036245622 -0.000000000062 -1351.51036245623 -0.000000000011 -1351.51036245622 0.000000000017 -1351.51036246 23 1.347566793928e+03 -6.210664098490e+03 1.993655247639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.92581801e-01 2.97318825e+00 7.87327907e-02 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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.008517594 -0.014012371 0.041588619 0.016423701 -0.088373846 -0.000222394 0.023058579 -0.032540435 -0.059157846 -0.072590833 0.064337049 0.002206982 -0.008117921 -0.097954476 0.000993447 0.064996122 0.028348936 -0.002591859 -0.006839423 -0.014682500 0.000182138 0.013441125 -0.010801810 -0.000317899 -0.018125053 0.005784948 0.000123912 0.007471055 0.010815204 -0.000245970 -0.011072309 0.084632230 -0.000201073 0.011267903 -0.001458257 -0.003001114 -0.005128394 0.007622308 0.000102545 -0.013797518 -0.012359035 0.000568827 0.000972910 0.011838368 -0.000036706 0.012535118 -0.002696875 -0.000405892 -0.011214611 0.011533241 0.000303385 0.011458405 -0.007134181 -0.001345910 -0.000637050 0.015009360 0.000106033 -0.025604355 0.035189569 0.021605427 -0.000146664 0.003301058 -0.000018611 -0.000038923 0.002792923 -0.000036232 -0.001248569 0.003319813 0.000022994 0.001312898 -0.003585895 -0.000030552 0.001551290 0.000172298 -0.000096919 0.001554922 0.000902375 -0.000095331 0.097954476 0.025723189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1351.53749614354 -1351.53756408503 -0.000067941493 -1351.53755717898 0.000006906052 -1351.53756541635 -0.000008237372 -1351.53756542960 -0.000000013250 -1351.53756550900 -0.000000079394 -1351.53756554208 -0.000000033088 -1351.53756554343 -0.000000001347 -1351.53756554354 -0.000000000107 -1351.53756554352 0.000000000016 -1351.53756554355 -0.000000000026 -1351.53756554 11 1.346226374913e+03 -6.171018689758e+03 1.974753596599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74387 1.22396 0.97504 1.01066 1.09228 0.92368 1.80129 1.79777 1.78749 0.22770 0.22807 0.22895 0.90090 0.85511 0.72249 0.96290 0.88708 0.68701 1.13258 0.85905 0.98392 0.86914 1.34181 1.07246 0.93669 0.38740 0.20341 0.33147 1.13261 0.85902 0.99007 0.85616 1.05001 1.17909 1.12261 0.26637 0.34953 0.27469 1.13277 0.85881 0.99213 0.92950 1.08923 1.15648 1.03893 0.29831 0.33558 0.36980 1.13277 0.85880 0.99317 0.92980 1.37152 0.87604 1.03543 0.44656 0.18065 0.36647 1.15966 0.83046 0.89409 0.64852 0.99503 0.95131 0.96271 0.15947 0.06476 0.31214 1.17434 0.81372 0.75490 0.44781 0.90712 0.93385 0.76786 -0.15100 -0.16856 0.21553 1.17437 0.81369 0.75688 0.47035 0.91947 0.92992 0.74983 -0.10255 -0.21366 0.20936 1.17432 0.81365 0.74753 0.52146 0.91545 0.91221 0.78567 -0.07063 -0.03997 0.22262 1.17431 0.81370 0.74816 0.49069 0.92010 0.91221 0.78819 -0.06328 -0.29223 0.23612 1.17458 0.81359 0.78880 0.35180 0.91939 0.87198 0.69030 0.37361 0.10002 0.16829 1.17434 0.81382 0.75704 0.43029 0.92613 0.89133 0.79098 -0.21447 -0.13250 0.20413 1.17435 0.81402 0.74921 0.57416 0.90882 0.95365 0.76029 0.01479 0.17925 0.23109 1.17436 0.81388 0.75368 0.62780 0.91443 0.98263 0.71926 0.17423 0.21362 0.18138 1.17437 0.81401 0.75283 0.56872 0.92239 0.94430 0.74886 0.11076 0.14054 0.22368 1.17440 0.81395 0.76710 0.37104 0.79810 0.93043 0.84202 -0.09226 -0.24331 0.22764 1.17441 0.81400 0.75833 0.57408 0.95952 0.91952 0.72278 0.15124 0.09412 0.20648 1.17440 0.81401 0.75633 0.56662 0.95526 0.89896 0.74877 0.18818 0.04298 0.22377 1.17443 0.81410 0.76033 0.52414 0.92077 0.93992 0.73486 0.00179 0.10225 0.22925 1.17476 0.81368 0.78555 0.63112 0.78807 0.82915 0.78984 0.15700 0.13489 0.07698 0.51332 0.22779 0.50166 0.16456 0.51388 0.22751 0.50493 0.20010 0.51116 0.21982 0.51302 0.23898 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 24 25 26 Cl O O O O N C C C C C C C C C C C C C C H H H H H H -0.056249 -0.117922 -0.080172 -0.201543 -0.191214 0.021856 0.304436 0.292356 0.017706 0.272017 -0.252347 0.358908 -0.359634 -0.555267 -0.400463 0.410889 -0.374474 -0.369293 -0.201832 -0.181029 0.258888 0.333781 0.258611 0.294975 0.269016 0.247998 0.00000 9.62852486e-01 3.25840809e+00 -5.14928010e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4473 8.2820 -0.1309 8.6371 -147.8701 -117.0910 -122.5287 8.5315 1.7347 -0.8378 -18.7069 12.0723 6.6346 8.5315 1.7347 -0.8378 101.1328 113.7214 -36.6910 -26.5957 116.5225 -12.8335 -41.1119 6.2615 -13.7676 -6.3812 -8158.8517 -1727.8997 -342.4970 278.6241 59.7778 211.0583 108.5484 -30.9049 115.8634 -1521.5245 -1250.4927 -378.4779 18.8617 -14.7184 60.6474 0 -1351.5375655 5.148E-9 6.84E-5 -13.9080879,8.9754521,4.9326358,6.3429954,1.2897408,-0.6228942 C01 [X(C14H6Cl1N1O4)] 0.9628525 3.2584081 -0.0514928 @ -0.000002288 0.000113967 -0.000141681 0.000016174 -0.000035388 0.000020663 0.000002349 0.000024005 -0.000006369 -0.000077001 0.000015652 0.000007471 -0.000046902 -0.000071716 0.000009207 0.000263551 0.000118429 -0.000026339 -0.000002906 0.000032982 -0.000049768 0.000036239 0.000004675 0.000018149 -0.000042904 -0.000026549 0.000045836 -0.000015439 -0.000057630 0.000043646 0.000000706 0.000070751 -0.000097534 0.000031456 0.000079733 0.000081050 -0.000039170 -0.000005396 -0.000005462 0.000086355 0.000065559 0.000002424 -0.000026013 -0.000013647 0.000001743 -0.000268001 -0.000119878 0.000012017 0.000101504 0.000051456 -0.000003804 -0.000051602 -0.000000378 -0.000046764 0.000020753 -0.000022934 0.000017737 0.000008351 -0.000216861 0.000143467 -0.000000941 0.000001023 -0.000007787 -0.000004837 -0.000003114 0.000004950 0.000006374 0.000000992 -0.000009912 -0.000003321 -0.000000524 -0.000004916 0.000005478 -0.000002295 -0.000007203 0.000002034 -0.000002912 -0.000000820 281.60709999999983 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,7,12,10,9,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s7;s8;s2s9s10;s9;s8;s10;s7;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000277053 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H6ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.60709999999983 0 1 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,7,12,10,9,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s7;s8;s2s9s10;s9;s8;s10;s7;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31262.inp" -scrdir="/scratch/" chk=000277053-Freq.chk nprocshared=4 mem=3GB #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 000277053 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000298 0.000078 0.015471 0.004053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.5011797284 220 516 220 73 73 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 26 26 26 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 0 0 0 281.60709999999983 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,7,12,10,9,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s7;s8;s2s9s10;s9;s8;s10;s7;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.320151 0.000000 2.727601 3.935090 0.000000 9.509272 6.792875 10.338500 0.000000 8.378564 5.468253 9.318910 2.282560 0.000000 8.386206 5.582772 9.242451 1.291269 1.289894 0.000000 4.686983 3.603907 4.817469 6.486616 6.397429 5.738207 0.000000 5.479484 3.603201 5.896799 5.001537 5.021515 4.277327 1.485330 0.000000 3.412749 2.485251 3.568616 7.091471 6.532869 6.139571 1.426721 2.364661 0.000000 4.972783 2.479322 5.594810 4.775939 4.166926 3.758173 2.364156 1.427707 2.392628 0.000000 3.620424 1.256597 4.159768 6.214567 5.290150 5.113501 2.389827 2.389478 1.510520 1.506302 0.000000 2.816251 3.187071 2.445042 8.498749 7.876016 7.535750 2.464670 3.703494 1.407309 3.779473 2.647132 0.000000 6.826085 4.878015 7.275576 4.182769 4.824053 3.795723 2.634829 1.407108 3.745878 2.458302 3.724527 5.033891 0.000000 5.972711 3.149301 6.753842 3.655450 2.771174 2.498443 3.701754 2.472786 3.766257 1.398332 2.620772 5.126981 2.879829 0.000000 5.357816 4.882288 5.196497 7.464314 7.648779 6.870146 1.406205 2.627849 2.462785 3.742334 3.727218 2.867428 3.329615 5.030927 0.000000 7.212559 4.536123 7.970130 2.381411 2.378715 1.486021 4.253986 2.791465 4.725876 2.394744 3.849271 6.131574 2.446603 1.416322 5.391913 0.000000 7.594192 5.251931 8.212296 2.767923 3.648791 2.493266 3.867534 2.427528 4.740168 2.805649 4.293641 6.114883 1.414966 2.483004 4.721169 1.413923 0.000000 3.837824 4.580571 3.100242 9.268911 8.927001 8.432424 2.817497 4.282331 2.432715 4.760760 3.891348 1.424269 5.422767 6.156170 2.466092 6.969676 6.684822 0.000000 4.990733 5.259594 4.469577 8.811937 8.821837 8.140182 2.425398 3.863321 2.809705 4.739025 4.298777 2.461958 4.724071 6.109737 1.418019 6.654262 6.095809 1.413080 0.000000 1.894801 3.181369 1.226445 9.416270 8.471475 8.339080 3.865745 4.924623 2.567291 4.645366 3.228718 1.496154 6.312403 5.847764 4.361342 7.037557 7.252234 2.494061 3.804219 0.000000 7.433113 5.787455 7.761240 4.829203 5.786231 4.668364 2.964941 2.188452 4.291058 3.460725 4.577162 5.427437 1.094339 3.974110 3.180114 3.437374 2.176508 5.538067 4.591399 6.818739 0.000000 6.007432 3.016903 6.886053 4.000839 2.452554 2.719469 4.550495 3.474306 4.325700 2.188592 2.940684 5.582526 3.972943 1.093226 5.930131 2.189710 3.470493 6.757277 6.894575 6.050355 5.067161 0.000000 6.399755 5.786026 6.274037 7.344444 7.854538 6.932199 2.186701 2.951439 3.463067 4.280960 4.574623 3.961995 3.172396 5.422419 1.094652 5.504276 4.580415 3.454611 2.184102 5.455371 2.670325 6.416918 0.000000 8.653620 6.334833 9.274276 2.402201 3.952818 2.671900 4.807063 3.432342 5.782114 3.898104 5.386805 7.135735 2.194816 3.454731 5.491993 2.163171 1.093341 7.611674 6.900432 8.315565 2.530669 4.347497 5.167814 0.000000 4.033919 5.332402 2.942986 10.355871 9.954478 9.500246 3.911933 5.375094 3.425032 5.797500 4.809537 2.182176 6.511786 7.184792 3.454579 8.045123 7.779239 1.094468 2.178512 2.675902 6.589362 7.726472 4.353515 8.702707 0.000000 5.853934 6.347145 5.190158 9.633476 9.795177 9.046575 3.420436 4.787414 3.904337 5.771912 5.391948 3.446881 5.472909 7.121189 2.179429 7.566047 6.878910 2.167754 1.094752 4.661029 5.152167 7.944475 2.511773 7.590676 2.494127 0.000000 C14H6ClNO4 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 0 0 0 281.60709999999983 AuxInfo=1/0/N:19,15,18,17,13,14,16,8,7,12,10,9,11,20,1,6,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26ClO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;s7;s7;s8;s2s9s10;s9;s8;s10;s7;s6s14;s13s16;s12;s15s18;s1s3s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6475213 0.1683508 0.1398468 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= 9316 NPrTT= 48642 LenC2= 7956 LenP2D= 26252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.87D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1351.08158247492 -1350.09297597672 0.988606498203 -1348.94300270283 1.149973273887 -1349.22008669719 -0.277083994352 -1351.34094721800 -2.120860520816 -1351.38230144014 -0.041354222142 -1351.52184232117 -0.139540881029 -1351.51381644438 0.008025876793 -1351.50497735890 0.008839085483 -1351.53645487266 -0.031477513766 -1351.53752992284 -0.001075050179 -1351.53755361080 -0.000023687962 -1351.53755747590 -0.000003865096 -1351.53758001449 -0.000022538589 -1351.53755827016 0.000021744328 -1351.53758168815 -0.000023417984 -1351.53758245717 -0.000000769019 -1351.53758288265 -0.000000425482 -1351.53758296079 -0.000000078141 -1351.53758297952 -0.000000018734 -1351.53758298045 -0.000000000931 -1351.53758298059 -0.000000000134 -1351.53758298054 0.000000000045 -1351.53758298058 -0.000000000039 -1351.53758298 24 1.346226236933e+03 -6.171018550814e+03 1.974753551172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 402653184 MDV= 106986182 LenX= 106986182 LenY= 106937341 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905054. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.32D-14 1.23D-09 XBig12= 1.07D+03 1.63D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.32D-14 1.23D-09 XBig12= 4.51D+02 2.85D+00. 78 vectors produced by pass 2 Test12= 1.32D-14 1.23D-09 XBig12= 1.92D+00 1.23D-01. 78 vectors produced by pass 3 Test12= 1.32D-14 1.23D-09 XBig12= 3.25D-03 4.42D-03. 74 vectors produced by pass 4 Test12= 1.32D-14 1.23D-09 XBig12= 8.58D-07 9.30D-05. 30 vectors produced by pass 5 Test12= 1.32D-14 1.23D-09 XBig12= 1.12D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 1.23D-09 XBig12= 3.00D-14 2.14D-08. 2 vectors produced by pass 7 Test12= 1.32D-14 1.23D-09 XBig12= 1.79D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 421 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.594 15.431 206.654 -10.666 6.117 86.464 625.056 16.145 547.834 -49.870 32.344 174.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1804.200S 2018-03-21T01:11:21.000+01:00 -100.71006 -18.82742 -18.81501 -18.81462 -18.79830 -14.22595 -10.07080 -10.02961 -9.99975 -9.98515 -9.97527 -9.97274 -9.96749 -9.96710 -9.96545 -9.96405 -9.96375 -9.96314 -9.96278 -9.96157 -9.18868 -7.01338 -7.00222 -7.00046 -1.12454 -1.03123 -0.99107 -0.96953 -0.86562 -0.83631 -0.79487 -0.77522 -0.75075 -0.73858 -0.72816 -0.66757 -0.65984 -0.61531 -0.60209 -0.57290 -0.55885 -0.52363 -0.51033 -0.48971 -0.48599 -0.48382 -0.46466 -0.45762 -0.45318 -0.44635 -0.43950 -0.43445 -0.43223 -0.42081 -0.41074 -0.39445 -0.39392 -0.37321 -0.36918 -0.36789 -0.36598 -0.35609 -0.31285 -0.29164 -0.28815 -0.28524 -0.27905 -0.27880 -0.27133 -0.26605 -0.25533 -0.25284 -0.24189 -0.16469 -0.15053 -0.11920 -0.09939 -0.08172 -0.05210 -0.03395 -0.02560 0.03703 0.06014 0.06509 0.07173 0.08261 0.09405 0.09494 0.11112 0.12045 0.12590 0.13581 0.14885 0.15687 0.16087 0.17002 0.17077 0.18887 0.20213 0.21336 0.21763 0.22414 0.23262 0.23672 0.24682 0.25101 0.25786 0.26595 0.26914 0.27775 0.28636 0.28786 0.29216 0.30233 0.31766 0.32006 0.32461 0.32773 0.33485 0.33981 0.34320 0.34963 0.35920 0.36714 0.36748 0.37329 0.38553 0.39078 0.39306 0.40801 0.41038 0.42199 0.44385 0.45202 0.47241 0.47435 0.48831 0.50125 0.50834 0.51355 0.52347 0.53256 0.54448 0.55157 0.56161 0.56198 0.56909 0.59301 0.59662 0.61448 0.62588 0.63821 0.66043 0.66215 0.66809 0.67958 0.69042 0.72275 0.72453 0.73782 0.75351 0.75911 0.77781 0.79182 0.79595 0.81076 0.82953 0.83426 0.85497 0.87794 0.89508 0.91023 0.92302 0.94439 0.95492 0.97217 1.01852 1.02591 1.06199 1.07547 1.10631 1.12776 1.14369 1.14770 1.17042 1.19118 1.20667 1.22369 1.32163 1.36110 1.38173 1.42192 1.53563 1.58914 1.70848 1.74614 5.88060 5.90222 5.90774 8.73283 22.18451 22.39926 22.45889 22.47575 22.53057 22.55735 22.56410 22.58925 22.63320 22.66925 22.67960 22.69747 22.74323 22.76857 31.33136 41.43466 41.45741 41.52388 41.54659 217.61682 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 24 25 26 Cl O O O O N C C C C C C C C C C C C C C H H H H H H -0.056300 -0.117914 -0.080175 -0.201553 -0.191206 0.021863 0.304362 0.292552 0.017827 0.271715 -0.252451 0.358950 -0.359620 -0.555330 -0.400448 0.410992 -0.374383 -0.369292 -0.201880 -0.181013 0.258905 0.333799 0.258611 0.294954 0.269015 0.248017 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 16 17 18 19 20 Cl O O O O N C C C C C C C C C C C C C C -0.056300 -0.117914 -0.080175 -0.201553 -0.191206 0.021863 0.304362 0.292552 0.017827 0.271715 -0.252451 0.358950 -0.100715 -0.221531 -0.141837 0.410992 -0.079428 -0.100278 0.046137 -0.181013 0.00000 7.56061042e-01 3.28524585e+00 4.27371740e-01 3.11593639e+02 1.54308567e+01 2.06653828e+02 -1.06664183e+01 6.11654555e+00 8.64641063e+01 -1.7793 -0.0020 -0.0014 0.0008 3.3586 6.7084 29.1468 45.1408 54.1851 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 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|A|A|A|A|A|A|A|A|A 29.0984 45.1304 54.1844 69.4125 87.9689 134.5429 151.8449 158.3735 170.7826 228.8387 260.6563 280.1520 303.0924 315.5241 353.5242 418.9641 431.9004 442.3449 474.2227 492.9643 511.3146 545.6551 570.5745 589.7516 634.2659 648.2392 663.2271 674.1065 706.1464 735.1999 745.5107 764.1342 814.9598 822.7889 836.3887 869.0744 884.7223 929.5814 939.6939 967.0354 994.0726 996.5873 1042.0828 1061.5394 1081.6433 1125.3033 1148.5358 1176.7992 1187.2637 1207.9806 1229.9068 1252.7082 1287.7529 1360.0031 1378.9145 1391.1165 1427.8878 1442.3330 1464.2112 1475.1414 1588.6532 1599.8950 1602.8144 1614.2115 1641.5492 1721.9922 3143.9445 3153.2149 3157.4542 3174.2433 3180.0381 3183.6981 18.0981 14.4359 10.9096 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