Gaussian 09 GINC-KIMIK2020 CBGUSER 000299292 EM64L-G09RevD.01 20-Apr-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 255.58969999999988 0 1 AuxInfo=1/0/N:13,8,18,16,15,17,6,9,11,7,10,12,14,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27ClOOO1O1CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s2s7;s2s9;s3s4s6;s8;s3s5s10;s9;s11;s1s15;s16s17;s6;s8;s8;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2836.inp" -scrdir="/scratch/" chk=000299292.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299292 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 11 13 13 13 15 15 16 16 17 18 17 10 11 12 14 12 14 7 8 12 19 9 10 13 20 21 11 15 14 16 22 23 24 17 25 18 26 18 27 1.7219 1.4061 1.3983 1.4079 1.4126 1.1976 1.1938 1.4818 1.5477 1.5256 1.129 1.4428 1.3765 1.5225 1.1091 1.1115 1.4273 1.4044 1.4624 1.4019 1.0982 1.0981 1.0972 1.3876 1.0893 1.3862 1.089 1.4186 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 10 12 7 7 7 8 8 12 6 6 9 6 6 6 13 13 20 7 7 11 2 2 7 2 2 9 3 3 4 8 8 8 22 22 23 3 3 5 9 9 17 11 11 18 1 1 15 16 16 17 2 3 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 14 8 12 19 12 19 19 9 10 10 13 20 21 20 21 21 11 15 15 7 14 14 9 16 16 4 6 6 22 23 24 23 24 24 5 10 10 17 25 25 18 26 26 15 18 18 17 27 27 103.894 127.1451 112.0731 112.1099 109.0137 108.6403 108.0735 106.7141 131.2411 122.3294 106.429 113.1294 108.6961 108.7123 109.9627 109.904 106.1886 105.2541 135.7462 118.9997 112.9713 121.0114 126.016 111.4516 124.7777 123.7706 114.0154 119.8474 126.1338 112.2638 110.9637 112.1252 106.6966 107.4383 107.041 115.8045 111.5326 132.6626 117.0072 121.0903 121.9025 116.2279 121.1935 122.5786 118.8089 117.7181 123.473 120.5215 120.3015 119.177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 11 11 10 10 14 14 12 12 8 8 12 12 19 19 7 7 7 12 12 12 19 19 19 7 7 8 8 19 19 6 6 10 10 6 6 9 9 6 6 6 20 20 20 21 21 21 7 7 15 15 7 7 11 11 2 2 7 7 2 2 9 9 9 9 25 25 11 11 26 26 1 1 15 15 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 10 10 11 11 12 12 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 14 9 16 4 6 5 10 9 10 9 10 9 10 13 20 21 13 20 21 13 20 21 3 4 3 4 3 4 11 15 11 15 2 14 2 14 22 23 24 22 23 24 22 23 24 2 16 2 16 17 25 17 25 3 5 3 5 18 26 18 26 1 18 1 18 17 27 17 27 16 27 16 27 -0.0346 -179.6539 0.0353 179.9704 -174.236 6.3849 -178.1136 2.056 65.8975 -113.8237 -171.6212 8.6576 -53.6951 126.5837 62.2049 -60.2394 -175.4143 -62.2269 175.3288 60.1539 -177.6533 59.9024 -55.2724 -11.2271 169.4751 113.1829 -66.1148 -130.5123 50.1899 -179.7524 0.3817 0.002 -179.8639 179.8022 -0.6013 0.0207 179.6173 61.8932 -178.8117 -59.1717 -176.3712 -57.076 62.564 -59.8207 59.4744 179.1144 -0.024 -179.9599 179.869 -0.0669 179.9357 0.0185 0.0836 -179.8335 174.3963 -5.396 -5.1703 175.0373 -179.9231 0.0536 0.0043 179.981 179.9665 -0.0452 -0.1171 179.8712 0.0372 -179.9961 -179.9392 0.0276 179.9711 0.004 -0.0174 -179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7622 LenP2D= 25498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.09D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00468 0.00689 0.00847 0.01257 0.01455 0.01657 0.01683 0.01768 0.01797 0.01879 0.01988 0.02051 0.02070 0.02147 0.02166 0.02184 0.03443 0.04429 0.04792 0.05051 0.05209 0.05450 0.05678 0.06544 0.08475 0.12323 0.15251 0.15936 0.16000 0.16000 0.16009 0.16036 0.16262 0.17708 0.19916 0.22000 0.22488 0.23921 0.24076 0.24692 0.24982 0.24999 0.25003 0.25229 0.26512 0.28424 0.29409 0.30162 0.30614 0.30824 0.32433 0.32700 0.33673 0.33890 0.33907 0.34073 0.34427 0.34917 0.34951 0.35748 0.36364 0.37733 0.41022 0.41823 0.42582 0.42704 0.43522 0.44291 0.45030 0.46775 0.47316 0.48477 0.94659 1.06660 RFO step: Lambda=-1.52135235D-06. 1 2 3 0.00212625 0.00000418 0.00000000 0.00000849 0.00000790 0.00000790 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 R29 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 A46 A47 A48 A49 A50 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 D69 D70 D71 D72 D73 D74 3.44044 2.67058 2.66084 2.71641 2.75863 2.33833 2.33618 2.83259 2.97566 2.90705 2.09432 2.73858 2.61924 2.91290 2.09065 2.08829 2.70305 2.68265 2.74747 2.64917 2.08848 2.08624 2.08807 2.65074 2.06548 2.66520 2.06454 2.68813 2.06605 1.82566 2.19310 1.97174 1.96453 1.92370 1.89404 1.86057 1.84191 2.29016 2.13727 1.85545 1.98926 1.88211 1.86849 1.92054 1.92466 1.87449 1.84943 2.35167 2.08205 1.96283 2.11389 2.20644 1.93140 2.19250 2.15928 2.04819 2.08442 2.14973 1.94749 1.92023 1.95182 1.87450 1.88804 1.87874 2.06862 1.95796 2.25656 2.03971 2.13239 2.11106 2.03411 2.12632 2.12275 2.07283 2.05768 2.15268 2.09854 2.09846 2.08618 0.00488 3.13851 -0.00338 3.13276 -3.01923 0.16508 3.12545 -0.00827 1.12622 -1.98489 -3.00416 0.16791 -0.95307 2.21900 1.06699 -1.07075 -3.08308 -1.12431 3.02113 1.00880 -3.10074 1.04470 -0.96763 -0.23139 2.95553 1.96413 -1.13213 -2.33031 0.85661 -3.11269 0.03843 0.00210 -3.12996 3.11327 -0.01984 -0.00443 -3.13755 1.07618 -3.12821 -1.04130 -3.09047 -1.01167 1.07524 -1.02575 1.05306 3.13996 0.00086 -3.13541 3.13468 -0.00158 3.13284 -0.00174 0.00175 -3.13283 3.08145 -0.05120 -0.06929 3.08124 -3.13605 0.00463 -0.00059 3.14009 -3.14063 0.00015 -0.00596 3.13481 0.00249 -3.14103 -3.13819 0.00148 3.13842 -0.00127 -0.00237 3.14113 -0.00002 0.00004 -0.00004 -0.00018 0.00035 -0.00006 -0.00051 0.00004 0.00005 0.00000 -0.00006 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00008 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 0.00006 -0.00008 0.00005 0.00001 0.00003 0.00001 -0.00004 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00007 0.00008 0.00000 -0.00002 0.00003 0.00009 -0.00003 -0.00007 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00003 0.00005 -0.00013 0.00008 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00007 0.00009 -0.00008 -0.00005 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00009 -0.00011 0.00005 -0.00010 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 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 -0.00008 0.00006 0.00012 0.00038 -0.00042 0.00028 0.00054 0.00023 0.00003 0.00038 -0.00024 0.00007 0.00005 0.00028 -0.00003 -0.00010 -0.00005 -0.00009 0.00004 0.00002 0.00012 0.00011 0.00009 0.00018 0.00017 -0.00005 0.00004 0.00020 0.00010 0.00009 0.00026 0.00034 -0.00025 -0.00011 0.00015 0.00000 -0.00015 -0.00038 0.00038 0.00000 0.00012 0.00001 -0.00025 0.00001 -0.00012 0.00024 0.00009 -0.00019 0.00010 -0.00007 0.00038 -0.00031 -0.00010 0.00024 -0.00014 -0.00023 -0.00012 0.00028 -0.00021 -0.00010 -0.00019 0.00020 0.00013 0.00021 0.00023 0.00008 -0.00046 0.00022 0.00001 -0.00023 0.00002 0.00015 -0.00017 0.00030 0.00016 -0.00045 0.00026 -0.00008 -0.00018 -0.00043 -0.00085 0.00031 0.00011 -0.00338 -0.00185 0.00119 0.00214 -0.00070 -0.00037 -0.00043 -0.00010 -0.00085 -0.00052 -0.00061 -0.00070 -0.00086 -0.00064 -0.00073 -0.00089 -0.00054 -0.00063 -0.00079 0.00073 0.00236 0.00110 0.00274 0.00110 0.00274 0.00011 0.00010 -0.00017 -0.00018 0.00012 0.00057 0.00038 0.00083 0.00014 0.00019 0.00026 0.00024 0.00029 0.00036 0.00046 0.00051 0.00059 -0.00009 0.00010 -0.00009 0.00010 -0.00001 0.00009 -0.00002 0.00008 -0.00099 0.00007 -0.00147 -0.00041 0.00006 0.00018 -0.00016 -0.00004 0.00003 0.00001 -0.00008 -0.00010 0.00014 0.00005 0.00002 -0.00007 -0.00009 0.00000 -0.00007 0.00002 -0.00029 -0.00003 -0.00029 -0.00096 0.00106 -0.00058 -0.00126 -0.00027 -0.00008 -0.00059 0.00021 -0.00011 -0.00006 -0.00057 0.00012 0.00017 0.00012 0.00019 0.00012 0.00001 -0.00012 -0.00010 -0.00007 -0.00026 -0.00020 0.00002 -0.00004 -0.00017 -0.00014 -0.00016 -0.00025 -0.00077 0.00024 0.00033 0.00012 0.00002 0.00011 0.00087 -0.00084 -0.00003 -0.00018 0.00004 0.00053 -0.00005 0.00023 -0.00059 -0.00014 0.00039 -0.00026 0.00013 -0.00072 0.00059 0.00019 -0.00046 0.00027 0.00044 -0.00041 -0.00043 0.00048 0.00024 0.00039 -0.00041 -0.00033 -0.00043 -0.00033 -0.00058 0.00091 -0.00021 -0.00019 0.00040 -0.00004 -0.00044 0.00049 -0.00041 -0.00018 0.00059 -0.00034 0.00014 0.00020 -0.00023 0.00037 0.00002 0.00034 -0.00096 0.00927 -0.00653 -0.00606 0.00330 0.00316 0.00305 0.00291 0.00356 0.00342 0.00066 0.00082 0.00122 0.00080 0.00096 0.00136 0.00061 0.00077 0.00117 -0.00709 0.00374 -0.00782 0.00300 -0.00770 0.00313 -0.00041 -0.00047 -0.00030 -0.00036 0.00047 -0.00017 0.00034 -0.00029 -0.00029 -0.00035 -0.00048 -0.00041 -0.00046 -0.00060 -0.00102 -0.00108 -0.00122 0.00017 -0.00013 0.00022 -0.00008 -0.00003 -0.00017 -0.00010 -0.00024 0.00066 0.00120 0.00135 0.00189 -0.00009 -0.00034 0.00026 0.00002 0.00008 0.00009 0.00022 0.00022 -0.00026 -0.00018 -0.00002 0.00007 0.00010 0.00002 0.00010 0.00001 -0.00037 0.00003 -0.00017 -0.00058 0.00064 -0.00029 -0.00072 -0.00004 -0.00005 -0.00020 -0.00003 -0.00005 -0.00001 -0.00029 0.00008 0.00006 0.00007 0.00010 0.00016 0.00003 0.00000 0.00001 0.00002 -0.00008 -0.00004 -0.00003 0.00001 0.00003 -0.00003 -0.00007 0.00001 -0.00044 0.00000 0.00022 0.00027 0.00002 -0.00004 0.00049 -0.00046 -0.00003 -0.00006 0.00005 0.00028 -0.00004 0.00011 -0.00036 -0.00005 0.00021 -0.00016 0.00006 -0.00034 0.00027 0.00009 -0.00022 0.00013 0.00018 -0.00054 -0.00017 0.00026 0.00014 0.00020 -0.00021 -0.00020 -0.00022 -0.00005 -0.00047 0.00050 0.00000 -0.00018 0.00017 -0.00002 -0.00029 0.00031 -0.00011 -0.00002 0.00013 -0.00009 0.00006 0.00003 -0.00066 -0.00048 0.00033 0.00045 -0.00433 0.00742 -0.00535 -0.00393 0.00260 0.00279 0.00262 0.00281 0.00272 0.00291 0.00005 0.00011 0.00036 0.00016 0.00022 0.00047 0.00007 0.00013 0.00038 -0.00635 0.00611 -0.00672 0.00574 -0.00659 0.00587 -0.00030 -0.00036 -0.00047 -0.00054 0.00058 0.00040 0.00072 0.00053 -0.00015 -0.00016 -0.00022 -0.00017 -0.00018 -0.00024 -0.00056 -0.00057 -0.00063 0.00008 -0.00003 0.00014 0.00002 -0.00005 -0.00008 -0.00012 -0.00015 -0.00034 0.00127 -0.00014 0.00147 -0.00003 -0.00016 0.00010 -0.00003 0.00011 0.00009 0.00014 0.00013 -0.00012 -0.00013 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00004 3.44007 2.67061 2.66067 2.71583 2.75927 2.33804 2.33546 2.83254 2.97560 2.90685 2.09429 2.73853 2.61923 2.91261 2.09074 2.08835 2.70312 2.68275 2.74762 2.64921 2.08848 2.08625 2.08810 2.65067 2.06545 2.66517 2.06455 2.68816 2.06602 1.82559 2.19311 1.97131 1.96453 1.92392 1.89431 1.86059 1.84187 2.29065 2.13681 1.85542 1.98920 1.88216 1.86877 1.92050 1.92477 1.87414 1.84938 2.35188 2.08189 1.96289 2.11355 2.20671 1.93149 2.19228 2.15941 2.04838 2.08388 2.14956 1.94775 1.92037 1.95202 1.87429 1.88784 1.87852 2.06857 1.95750 2.25707 2.03971 2.13222 2.11123 2.03409 2.12603 2.12306 2.07272 2.05765 2.15281 2.09845 2.09852 2.08621 0.00422 3.13803 -0.00305 3.13321 -3.02356 0.17250 3.12010 -0.01221 1.12883 -1.98210 -3.00154 0.17072 -0.95035 2.22191 1.06705 -1.07064 -3.08272 -1.12415 3.02135 1.00927 -3.10067 1.04484 -0.96725 -0.23774 2.96164 1.95742 -1.12639 -2.33691 0.86247 -3.11299 0.03807 0.00163 -3.13049 3.11386 -0.01944 -0.00371 -3.13701 1.07602 -3.12837 -1.04152 -3.09064 -1.01184 1.07500 -1.02631 1.05249 3.13933 0.00094 -3.13544 3.13482 -0.00156 3.13279 -0.00182 0.00163 -3.13298 3.08111 -0.04993 -0.06943 3.08271 -3.13609 0.00447 -0.00049 3.14006 -3.14052 0.00024 -0.00582 3.13494 0.00236 -3.14116 -3.13819 0.00147 3.13843 -0.00125 -0.00234 3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000063 0.008445 0.002128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.138492e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 11 13 13 13 15 15 16 16 17 18 17 10 11 12 14 12 14 7 8 12 19 9 10 13 20 21 11 15 14 16 22 23 24 17 25 18 26 18 27 1.8206 1.4132 1.4081 1.4375 1.4598 1.2374 1.2363 1.4989 1.5747 1.5383 1.1083 1.4492 1.386 1.5414 1.1063 1.1051 1.4304 1.4196 1.4539 1.4019 1.1052 1.104 1.105 1.4027 1.093 1.4104 1.0925 1.4225 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 12 7 7 7 8 8 12 6 6 9 6 6 6 13 13 20 7 7 11 2 2 7 2 2 9 3 3 4 8 8 8 22 22 23 3 3 5 9 9 17 11 11 18 1 1 15 16 16 17 2 3 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 14 8 12 19 12 19 19 9 10 10 13 20 21 20 21 21 11 15 15 7 14 14 9 16 16 4 6 6 22 23 24 23 24 24 5 10 10 17 25 25 18 26 26 15 18 18 17 27 27 104.6028 125.6553 112.9726 112.5591 110.2199 108.5207 106.6028 105.5335 131.2164 122.4567 106.3093 113.9764 107.8371 107.0564 110.0389 110.2747 107.4006 105.9645 134.7409 119.2926 112.4619 121.1169 126.4194 110.6609 125.6207 123.7176 117.3527 119.4287 123.1703 111.5828 110.0214 111.8312 107.4009 108.1765 107.6441 118.5234 112.1831 129.2916 116.8667 122.1772 120.9548 116.5461 121.8294 121.6244 118.7646 117.8961 123.3392 120.2375 120.2329 119.5295 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 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 D69 D70 D71 D72 D73 11 11 10 10 14 14 12 12 8 8 12 12 19 19 7 7 7 12 12 12 19 19 19 7 7 8 8 19 19 6 6 10 10 6 6 9 9 6 6 6 20 20 20 21 21 21 7 7 15 15 7 7 11 11 2 2 7 7 2 2 9 9 9 9 25 25 11 11 26 26 1 1 15 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 10 10 11 11 12 12 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 14 9 16 4 6 5 10 9 10 9 10 9 10 13 20 21 13 20 21 13 20 21 3 4 3 4 3 4 11 15 11 15 2 14 2 14 22 23 24 22 23 24 22 23 24 2 16 2 16 17 25 17 25 3 5 3 5 18 26 18 26 1 18 1 18 17 27 17 27 16 27 16 0.2799 179.8233 -0.1937 179.4941 -172.9891 9.4585 179.0749 -0.4741 64.5279 -113.7258 -172.126 9.6203 -54.6069 127.1394 61.1343 -61.3494 -176.6477 -64.4183 173.098 57.7998 -177.6593 59.857 -55.4413 -13.2577 169.3395 112.5366 -64.8662 -133.5172 49.08 -178.3442 2.202 0.1205 -179.3333 178.3775 -1.1368 -0.2539 -179.7682 61.6603 -179.233 -59.6621 -177.0709 -57.9642 61.6066 -58.771 60.3357 179.9065 0.049 -179.6459 179.6042 -0.0907 179.4983 -0.0997 0.1003 -179.4977 176.5542 -2.9337 -3.9702 176.5419 -179.6825 0.2651 -0.0337 179.9139 -179.9449 0.0083 -0.3417 179.6116 0.1424 -179.9676 -179.8053 0.0847 179.818 -0.0727 -0.1356 -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 = 0.0|-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 = 0.0001|-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|-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 0 255.58969999999988 AuxInfo=1/0/N:13,8,18,16,15,17,6,9,11,7,10,12,14,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27ClOOO1O1CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s2s7;s2s9;s3s4s6;s8;s3s5s10;s9;s11;s1s15;s16s17;s6;s8;s8;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.838059 0.000000 8.106282 3.694581 0.000000 8.416082 5.393677 2.188328 0.000000 8.604273 3.015253 2.211051 4.392548 0.000000 6.038149 3.724413 2.539226 2.432372 4.213001 0.000000 5.311401 2.320030 2.799637 3.634884 3.667306 1.481766 0.000000 6.102585 4.640184 3.529254 3.061240 5.167174 1.547692 2.512885 0.000000 3.971055 2.334997 4.206140 5.000056 4.688743 2.663792 1.442751 3.324193 0.000000 6.205183 1.406101 2.377123 3.994034 2.435171 2.504369 1.376483 3.548907 2.258225 0.000000 4.447707 1.398302 4.556892 5.853296 4.333912 3.744152 2.280850 4.492497 1.427297 2.208307 0.000000 7.519393 4.210646 1.407896 1.197582 3.545032 1.525615 2.494963 2.496447 3.905292 2.809980 4.679856 0.000000 6.829662 4.629615 3.561941 3.635686 4.818777 2.562126 3.058875 1.522484 3.887621 3.632160 4.716952 3.016356 0.000000 7.651348 2.496947 1.412622 3.531102 1.193776 3.029660 2.529981 4.059737 3.685280 1.462441 3.611494 2.525771 3.913850 0.000000 2.682011 3.641623 5.427495 5.836887 6.087190 3.428095 2.637474 3.740957 1.404368 3.653124 2.439869 4.872578 4.515044 5.055665 0.000000 3.992093 2.481326 5.939937 7.238664 5.492531 5.062978 3.637047 5.690024 2.495426 3.572376 1.401933 6.073072 5.886855 4.914744 2.888118 0.000000 1.721927 4.116196 6.584297 7.180953 6.915788 4.774844 3.800404 5.061842 2.380635 4.547323 2.726459 6.173428 5.675541 6.006361 1.387580 2.435423 0.000000 2.692514 3.691873 6.818789 7.800999 6.688117 5.461009 4.207677 5.903060 2.808532 4.538491 2.367434 6.695130 6.279742 5.970351 2.471639 1.386217 1.418566 0.000000 5.840266 4.358261 3.298991 2.702048 5.031851 1.128952 2.135454 2.180371 2.964587 3.264614 4.178052 2.143062 3.513529 3.856909 3.406870 5.391806 4.760583 5.606458 0.000000 5.180999 4.826542 4.461381 4.060095 5.917161 2.173904 2.758422 1.109079 3.067186 3.976014 4.353281 3.454956 2.168177 4.787524 3.077068 5.368340 4.336079 5.334984 2.490527 0.000000 6.846882 5.652022 3.953201 2.827069 5.854003 2.175913 3.454406 1.111512 4.320098 4.467791 5.540691 2.721119 2.169254 4.773953 4.615292 6.745505 5.959612 6.900403 2.460840 1.775641 0.000000 7.813380 4.888675 3.052560 3.170835 4.373901 2.860142 3.480135 2.188822 4.563965 3.757901 5.259877 2.717012 1.098199 3.610752 5.378493 6.515703 6.565450 7.071266 3.861615 3.098990 2.534879 0.000000 7.133426 5.571916 4.610357 4.459895 5.828842 3.516037 4.046964 2.172564 4.682632 4.677137 5.539286 4.009560 1.098088 4.980998 5.085915 6.590952 6.168163 6.847228 4.338718 2.497722 2.513249 1.762036 0.000000 6.407514 3.868024 3.648414 4.284476 4.413925 2.836614 2.759862 2.186342 3.381736 3.116222 3.963062 3.422942 1.097193 3.584399 4.127826 5.055938 5.131847 5.542670 3.864647 2.549449 3.099160 1.769763 1.765160 0.000000 2.853447 4.511350 5.636120 5.627200 6.645239 3.309734 3.001171 3.390873 2.176884 4.243083 3.439044 4.824060 4.411639 5.529432 1.089322 3.977352 2.170162 3.461590 3.072717 2.563526 4.077244 5.321669 4.867678 4.274249 0.000000 4.868071 2.772025 6.444780 7.959633 5.623631 5.918634 4.448625 6.594237 3.478468 4.087142 2.175459 6.776627 6.647349 5.264440 3.976860 1.088955 3.439514 2.175557 6.311664 6.351950 7.666781 7.186884 7.364170 5.740337 5.066149 0.000000 2.810849 4.618572 7.885086 8.892655 7.633307 6.548567 5.299934 6.945080 3.900931 5.575569 3.374587 7.787630 7.288769 6.984590 3.441332 2.155610 2.172606 1.093414 6.661808 6.318827 7.933451 8.102796 7.794603 6.520931 4.338231 2.524392 0.000000 0.7231705 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22404 0.97445 1.00970 1.08843 0.92804 1.79172 1.79491 1.80233 0.22763 0.22742 0.22753 0.78976 0.82969 0.91631 0.69774 0.76570 0.95837 1.13239 0.85921 0.95947 0.90133 0.98486 1.19047 1.24426 0.17369 0.32167 0.43904 1.13239 0.85921 0.95696 0.86975 1.21552 1.01661 1.20927 0.39013 0.12275 0.44436 1.13247 0.85914 0.98041 0.82806 1.17162 1.23234 0.99965 0.25952 0.34783 0.32014 1.13249 0.85912 0.98089 0.84340 1.26899 1.12343 1.00562 0.36561 0.22309 0.32942 1.17423 0.81400 0.72061 0.66259 0.84935 0.89684 0.92249 0.06758 0.09542 0.13642 1.17428 0.81380 0.74976 0.38025 0.91536 0.91813 0.79483 -0.16027 -0.14887 0.22691 1.17429 0.81421 0.72431 0.64487 0.93523 0.87832 0.84489 0.20266 0.14707 0.03109 1.17425 0.81380 0.74983 0.45101 0.91689 0.91257 0.82166 -0.09173 -0.15220 0.21308 1.17428 0.81380 0.75641 0.44662 0.83732 0.86206 0.88678 0.04678 0.06825 0.22128 1.17437 0.81381 0.77109 0.32986 0.85058 0.86675 0.84312 -0.06457 0.05378 0.19667 1.17458 0.81382 0.80496 0.26212 0.92585 0.79292 0.74566 0.11427 0.06168 0.14661 1.17418 0.81435 0.72235 0.69539 0.92872 0.92271 0.88107 0.21431 0.21153 0.14361 1.17445 0.81384 0.80165 0.16221 0.89569 0.84115 0.77539 0.16687 0.04131 0.13629 1.17429 0.81396 0.74560 0.55378 0.90415 0.94927 0.79382 0.01594 0.19535 0.21663 1.17431 0.81410 0.75090 0.54783 0.90742 0.95874 0.78039 0.02555 0.13984 0.22502 1.17436 0.81393 0.75119 0.62617 0.87092 0.88653 0.84290 -0.01444 -0.01078 0.24913 1.17436 0.81406 0.75375 0.52657 0.95612 0.89296 0.77349 0.14558 -0.06957 0.21514 0.49751 0.22944 0.51355 0.26796 0.50869 0.24071 0.51279 0.24317 0.51186 0.25381 0.51328 0.25586 0.51245 0.21600 0.51066 0.21469 0.51047 0.22525 -5.6718 2.5253 0.9065 6.2744 -130.7925 -113.2313 -108.7372 11.7014 3.6226 2.4803 -13.2055 4.3557 8.8498 11.7014 3.6226 2.4803 -20.3383 -17.9631 -6.5523 -8.1866 -45.0485 24.1363 39.9770 -14.6686 -0.3173 14.7841 -5210.8652 -1625.5494 -408.6938 264.4676 28.4234 238.2016 -7.9531 -30.7472 -15.0416 -1143.6322 -909.5365 -327.5749 23.6701 -5.9764 41.9555 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 0 255.58969999999988 AuxInfo=1/0/N:13,8,18,16,15,17,6,9,11,7,10,12,14,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27ClOOO1O1CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s2s7;s2s9;s3s4s6;s8;s3s5s10;s9;s11;s1s15;s16s17;s6;s8;s8;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.971397 0.000000 8.256983 3.746787 0.000000 8.504485 5.488942 2.287345 0.000000 8.723746 2.978389 2.320108 4.604151 0.000000 6.135176 3.750044 2.570180 2.445529 4.287176 0.000000 5.424327 2.327027 2.839093 3.686910 3.694767 1.498940 0.000000 6.191694 4.689312 3.572637 3.059840 5.275592 1.574650 2.562958 0.000000 4.089163 2.334504 4.253322 5.048974 4.692013 2.685068 1.449192 3.368355 0.000000 6.338965 1.413212 2.418169 4.082213 2.432817 2.529402 1.386044 3.605349 2.269233 0.000000 4.573405 1.408054 4.621528 5.937200 4.319767 3.777958 2.299228 4.544804 1.430392 2.232295 0.000000 7.634984 4.259858 1.437462 1.237392 3.663588 1.538347 2.526376 2.526845 3.942151 2.852252 4.735982 0.000000 6.915092 4.691488 3.637887 3.705097 4.962765 2.613088 3.126284 1.541442 3.931957 3.713096 4.771145 3.093800 0.000000 7.775692 2.496923 1.459805 3.655774 1.236255 3.055203 2.535292 4.115196 3.689582 1.453896 3.625744 2.577536 4.004780 0.000000 2.782089 3.661220 5.476065 5.855320 6.106451 3.438417 2.647948 3.764677 1.419595 3.677133 2.459324 4.899514 4.537677 5.071639 0.000000 4.111247 2.499437 6.006698 7.317735 5.470932 5.092679 3.653434 5.734074 2.497502 3.598094 1.401882 6.127451 5.928253 4.932274 2.904036 0.000000 1.820603 4.151023 6.654274 7.222704 6.936548 4.802853 3.827308 5.097422 2.404712 4.588200 2.753356 6.220968 5.705378 6.038749 1.402712 2.456268 0.000000 2.785944 3.731695 6.899242 7.870379 6.696867 5.496922 4.237637 5.946999 2.827124 4.583507 2.391999 6.755659 6.318261 6.007356 2.486841 1.410364 1.422498 0.000000 5.943411 4.392888 3.317758 2.659899 5.095823 1.108269 2.150210 2.169119 3.000744 3.288309 4.226181 2.123186 3.526995 3.874605 3.430796 5.438889 4.804019 5.658961 0.000000 5.262035 4.878466 4.502335 4.036750 6.011398 2.184197 2.804057 1.106326 3.115779 4.031855 4.408724 3.472385 2.183734 4.836861 3.102261 5.416558 4.372162 5.379845 2.467297 0.000000 6.938857 5.677896 3.950394 2.755233 5.938776 2.172902 3.478646 1.105074 4.354146 4.493248 5.579041 2.702095 2.185811 4.795808 4.640804 6.780707 5.998417 6.942257 2.424745 1.782237 0.000000 7.904769 4.933864 3.112656 3.260598 4.519735 2.901622 3.530420 2.202443 4.596038 3.819190 5.301403 2.791206 1.105175 3.691368 5.397345 6.547735 6.593706 7.106222 3.870893 3.112089 2.541494 0.000000 7.207542 5.653002 4.688642 4.505229 5.993447 3.560972 4.120963 2.181763 4.737818 4.771917 5.608813 4.078306 1.103990 5.086045 5.113172 6.648097 6.202161 6.894679 4.339257 2.509098 2.527248 1.780440 0.000000 6.476491 3.939973 3.753711 4.384856 4.567810 2.889805 2.831475 2.205393 3.414839 3.216032 4.012143 3.519397 1.104961 3.698214 4.132923 5.087111 5.141767 5.564699 3.884435 2.560091 3.115559 1.790036 1.783038 0.000000 2.916362 4.539171 5.689092 5.630946 6.688088 3.326415 3.023551 3.419330 2.205112 4.276835 3.466749 4.852265 4.440707 5.557021 1.093007 3.996765 2.177034 3.473200 3.096411 2.589222 4.113897 5.350420 4.894685 4.283901 0.000000 4.976424 2.806495 6.530007 8.066112 5.606431 5.962545 4.477777 6.650927 3.488596 4.127547 2.185023 6.849740 6.703224 5.299407 3.996517 1.092509 3.456872 2.190565 6.371234 6.410413 7.712409 7.234409 7.437098 5.788895 5.089268 0.000000 2.889038 4.656514 7.965418 8.961675 7.634530 6.584571 5.329522 6.987783 3.919835 5.619016 3.395411 7.848147 7.323007 7.020200 3.460227 2.176523 2.179881 1.093307 6.716156 6.363587 7.976322 8.133978 7.837811 6.536933 4.352279 2.533759 0.000000 0.6894573 0.2313058 0.1879149 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7595 LenP2D= 25340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.67D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1260.26947634883 -1260.06279194028 0.206684408546 -1260.50895822639 -0.446166286112 -1260.51954251627 -0.010584289875 -1260.62566738958 -0.106124873314 -1260.63948782019 -0.013820430608 -1260.64153217677 -0.002044356585 -1260.64178186893 -0.000249692157 -1260.64179610200 -0.000014233069 -1260.64179989479 -0.000003792788 -1260.64171276293 0.000087131860 -1260.64171281483 -0.000000051906 -1260.64171288682 -0.000000071989 -1260.64171305515 -0.000000168325 -1260.64171308064 -0.000000025496 -1260.64171308177 -0.000000001125 -1260.64171308185 -0.000000000084 -1260.64171308190 -0.000000000045 -1260.64171308190 -0.000000000004 -1260.64171308 19 1.256685365981e+03 -5.732683091102e+03 1.830002013214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23145138e+00 9.93548573e-01 3.56627162e-01 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 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.035671988 0.030353600 -0.003328550 0.002218231 -0.000698756 0.000851258 0.007677090 0.002419906 0.001133273 0.044790255 0.051289117 -0.020537442 0.017459808 -0.071963275 0.015432835 -0.003934868 0.009351189 -0.015382662 -0.004161275 -0.002288128 -0.001736911 -0.001373637 0.016594644 0.000215068 0.005667951 -0.010716668 0.001914009 0.008298670 -0.011546612 0.000434362 -0.007597229 -0.002884543 0.001101217 -0.032944108 -0.026168907 0.007482806 0.001663383 -0.001623442 0.008086349 -0.029386860 0.047024771 -0.008109896 0.008727333 0.006153556 -0.001172899 0.013514707 -0.009892285 0.000811843 0.014521422 -0.020136193 0.002360140 -0.012061433 0.004277520 -0.000148524 0.005354935 -0.004265336 0.009679974 0.001006051 -0.001193101 -0.000516735 -0.001482052 -0.003570425 -0.000614092 0.004767959 -0.001118322 -0.001048661 -0.000517625 0.003336272 0.002169213 -0.003506119 -0.003897196 0.001101829 -0.001672244 0.003002013 -0.000542039 -0.000994253 -0.002287830 0.000389301 -0.000364102 0.000448431 -0.000025067 0.071963275 0.015942508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1260.65757032117 -1260.65785544068 -0.000285119518 -1260.65782658507 0.000028855617 -1260.65786196495 -0.000035379883 -1260.65786279560 -0.000000830651 -1260.65784929149 0.000013504113 -1260.65784939107 -0.000000099583 -1260.65784939672 -0.000000005650 -1260.65784958471 -0.000000187990 -1260.65784960380 -0.000000019088 -1260.65784960494 -0.000000001137 -1260.65784960501 -0.000000000071 -1260.65784960500 0.000000000006 -1260.65784960503 -0.000000000025 -1260.65784961 14 1.255719563545e+03 -5.693234305867e+03 1.810870094311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97476 1.01005 1.09009 0.93038 1.79096 1.79395 1.80250 0.22814 0.22792 0.22780 0.77417 0.81217 0.91511 0.73177 0.78889 0.97530 1.13241 0.85920 0.96002 0.90393 0.97766 1.18923 1.24501 0.17751 0.32723 0.44030 1.13248 0.85916 0.95977 0.88817 1.19957 0.99629 1.20412 0.39299 0.14852 0.44987 1.13256 0.85908 0.98347 0.85132 1.18110 1.18864 0.99827 0.29079 0.34166 0.33500 1.13258 0.85905 0.98539 0.86345 1.27821 1.07876 1.00161 0.38745 0.22493 0.34259 1.17426 0.81400 0.72155 0.66786 0.84042 0.89072 0.92327 0.06443 0.09986 0.13424 1.17431 0.81381 0.74935 0.40889 0.91010 0.91315 0.78714 -0.15274 -0.13765 0.22236 1.17432 0.81420 0.72515 0.65285 0.93710 0.86963 0.83632 0.19807 0.14853 0.03487 1.17427 0.81382 0.74864 0.47324 0.91117 0.90855 0.81971 -0.08893 -0.14741 0.21729 1.17430 0.81383 0.75790 0.42843 0.83706 0.85950 0.88297 0.01289 0.06425 0.22314 1.17439 0.81382 0.77156 0.33027 0.84907 0.86366 0.84010 -0.06862 0.04825 0.19496 1.17469 0.81384 0.80509 0.29203 0.90809 0.77889 0.72785 0.11274 0.05836 0.15248 1.17422 0.81437 0.72190 0.70095 0.92511 0.91836 0.87115 0.21510 0.20817 0.14129 1.17455 0.81386 0.79852 0.22730 0.87554 0.82810 0.76073 0.16429 0.03107 0.14680 1.17433 0.81398 0.74705 0.56784 0.89498 0.94723 0.78583 0.01497 0.19394 0.21959 1.17433 0.81412 0.75030 0.55859 0.90004 0.95334 0.77988 0.02371 0.14179 0.22863 1.17449 0.81395 0.74752 0.66183 0.84201 0.86058 0.83242 -0.01954 -0.02652 0.24673 1.17439 0.81409 0.75479 0.53995 0.95391 0.88632 0.76701 0.14513 -0.06710 0.21832 0.50518 0.21811 0.51445 0.26848 0.51068 0.23700 0.50962 0.25044 0.50949 0.25942 0.51001 0.26425 0.50988 0.21894 0.50853 0.21821 0.50948 0.22402 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 27 Cl O O O O C C C C C C C C C C C C C H H H H H H H H H -0.041821 -0.212512 -0.230934 -0.161888 -0.154022 -0.330609 0.311280 -0.391044 0.169650 -0.054268 0.182542 0.175944 -0.690627 0.179238 -0.359740 -0.324738 -0.133449 -0.186815 0.276713 0.217072 0.252318 0.239932 0.231088 0.225739 0.271186 0.273264 0.266501 0.00000 -2.18809489e+00 9.29310886e-01 3.91067906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5616 2.3621 0.9940 6.1236 -132.1306 -114.2521 -109.3519 12.5286 3.6276 2.4894 -13.5524 4.3261 9.2263 12.5286 3.6276 2.4894 -14.0699 -16.4862 -4.1024 -9.4422 -51.1287 26.5257 40.4640 -14.9627 1.6287 15.2593 -5341.1635 -1708.4201 -423.7581 289.9676 32.2308 255.6586 -9.1611 -25.4020 -15.3519 -1180.0491 -933.2317 -342.1315 23.8071 -1.0474 45.7411 0 -1260.6578496 5.368E-9 1.553E-4 -10.0758566,3.2163627,6.8594938,9.3146856,2.6970588,1.8507877 C01 [X(C13H9Cl1O4)] -2.1880949 0.9293109 0.3910679 @ 0.000012674 -0.000012181 -0.000000745 -0.000056214 -0.000019776 -0.000037654 0.000084379 0.000527763 0.000130402 -0.000062022 0.000051319 0.000147596 -0.000173942 0.000463079 -0.000153401 0.000134131 -0.000018678 0.000006740 -0.000127156 0.000042755 0.000016733 0.000010499 -0.000073457 0.000073807 0.000099178 -0.000037148 -0.000037033 0.000104960 0.000179770 0.000044220 0.000028482 -0.000023353 0.000011071 0.000102834 -0.000266744 -0.000503415 -0.000030544 0.000061935 -0.000112574 -0.000012546 -0.000900576 0.000229894 -0.000085849 0.000019899 0.000003759 -0.000041139 -0.000014179 0.000011849 -0.000024997 0.000034735 -0.000004379 -0.000025827 -0.000018672 0.000008704 0.000026006 -0.000004210 0.000061044 -0.000011520 0.000031370 0.000002977 -0.000027968 0.000026088 0.000011263 0.000013863 -0.000016270 0.000027032 0.000006003 -0.000000104 0.000037561 -0.000002699 -0.000016745 0.000026928 0.000017808 0.000001033 0.000004909 0.000040075 -0.000020687 -0.000001675 0.000001531 0.000003036 -0.000005613 255.58969999999988 AuxInfo=1/0/N:13,8,18,16,15,17,6,9,11,7,10,12,14,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27ClOOO1O1CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s2s7;s2s9;s3s4s6;s8;s3s5s10;s9;s11;s1s15;s16s17;s6;s8;s8;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000299292 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.58969999999988 0 1 AuxInfo=1/0/N:13,8,18,16,15,17,6,9,11,7,10,12,14,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27ClOOO1O1CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s2s7;s2s9;s3s4s6;s8;s3s5s10;s9;s11;s1s15;s16s17;s6;s8;s8;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3302.inp" -scrdir="/scratch/" chk=000299292-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299292 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000892 0.000163 0.069763 0.021440 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.090710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.9867798732 206 480 206 68 68 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 27 27 27 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 0 255.58969999999988 AuxInfo=1/0/N:13,8,18,16,15,17,6,9,11,7,10,12,14,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27ClOOO1O1CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s2s7;s2s9;s3s4s6;s8;s3s5s10;s9;s11;s1s15;s16s17;s6;s8;s8;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.971397 0.000000 8.256983 3.746787 0.000000 8.504486 5.488942 2.287345 0.000000 8.723746 2.978389 2.320108 4.604150 0.000000 6.135176 3.750043 2.570180 2.445530 4.287176 0.000000 5.424327 2.327027 2.839093 3.686910 3.694767 1.498940 0.000000 6.191694 4.689312 3.572637 3.059840 5.275592 1.574650 2.562959 0.000000 4.089164 2.334505 4.253322 5.048974 4.692013 2.685068 1.449192 3.368355 0.000000 6.338965 1.413211 2.418170 4.082214 2.432817 2.529402 1.386043 3.605350 2.269233 0.000000 4.573405 1.408054 4.621529 5.937200 4.319767 3.777957 2.299229 4.544805 1.430393 2.232295 0.000000 7.634985 4.259858 1.437462 1.237392 3.663588 1.538348 2.526376 2.526845 3.942151 2.852253 4.735983 0.000000 6.915092 4.691487 3.637888 3.705097 4.962765 2.613088 3.126284 1.541443 3.931957 3.713096 4.771146 3.093800 0.000000 7.775692 2.496923 1.459805 3.655774 1.236255 3.055203 2.535292 4.115197 3.689583 1.453897 3.625744 2.577536 4.004780 0.000000 2.782090 3.661220 5.476064 5.855320 6.106451 3.438416 2.647948 3.764677 1.419594 3.677133 2.459324 4.899514 4.537677 5.071639 0.000000 4.111247 2.499437 6.006698 7.317735 5.470932 5.092679 3.653434 5.734075 2.497503 3.598094 1.401882 6.127452 5.928253 4.932274 2.904036 0.000000 1.820604 4.151023 6.654274 7.222704 6.936548 4.802853 3.827308 5.097422 2.404712 4.588199 2.753355 6.220968 5.705378 6.038749 1.402712 2.456268 0.000000 2.785944 3.731695 6.899242 7.870379 6.696867 5.496922 4.237637 5.946999 2.827124 4.583507 2.391999 6.755659 6.318261 6.007356 2.486841 1.410364 1.422498 0.000000 5.943412 4.392888 3.317758 2.659899 5.095823 1.108269 2.150210 2.169119 3.000743 3.288309 4.226182 2.123186 3.526996 3.874605 3.430796 5.438889 4.804019 5.658961 0.000000 5.262036 4.878466 4.502336 4.036751 6.011398 2.184197 2.804057 1.106326 3.115779 4.031855 4.408724 3.472385 2.183735 4.836862 3.102261 5.416559 4.372162 5.379845 2.467298 0.000000 6.938858 5.677896 3.950395 2.755234 5.938776 2.172902 3.478646 1.105074 4.354146 4.493248 5.579041 2.702095 2.185811 4.795809 4.640804 6.780708 5.998417 6.942257 2.424746 1.782237 0.000000 7.904770 4.933864 3.112657 3.260599 4.519736 2.901622 3.530420 2.202443 4.596038 3.819190 5.301403 2.791206 1.105175 3.691369 5.397345 6.547736 6.593706 7.106222 3.870894 3.112089 2.541494 0.000000 7.207542 5.653002 4.688642 4.505229 5.993446 3.560972 4.120963 2.181763 4.737818 4.771916 5.608813 4.078306 1.103990 5.086045 5.113172 6.648097 6.202162 6.894679 4.339257 2.509099 2.527247 1.780439 0.000000 6.476491 3.939973 3.753711 4.384857 4.567810 2.889805 2.831475 2.205393 3.414839 3.216032 4.012143 3.519397 1.104961 3.698214 4.132922 5.087111 5.141767 5.564699 3.884435 2.560091 3.115558 1.790037 1.783037 0.000000 2.916362 4.539172 5.689093 5.630947 6.688088 3.326415 3.023551 3.419330 2.205112 4.276836 3.466750 4.852266 4.440707 5.557021 1.093008 3.996766 2.177035 3.473200 3.096412 2.589221 4.113896 5.350420 4.894685 4.283900 0.000000 4.976424 2.806495 6.530006 8.066111 5.606431 5.962544 4.477776 6.650927 3.488596 4.127546 2.185022 6.849740 6.703223 5.299406 3.996517 1.092509 3.456872 2.190564 6.371233 6.410413 7.712408 7.234409 7.437097 5.788895 5.089268 0.000000 2.889038 4.656514 7.965417 8.961675 7.634530 6.584570 5.329522 6.987783 3.919835 5.619015 3.395411 7.848147 7.323006 7.020200 3.460227 2.176522 2.179881 1.093307 6.716156 6.363586 7.976322 8.133978 7.837810 6.536932 4.352280 2.533759 0.000000 C13H9ClO4 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 0 255.58969999999988 AuxInfo=1/0/N:13,8,18,16,15,17,6,9,11,7,10,12,14,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27ClOOO1O1CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s2s7;s2s9;s3s4s6;s8;s3s5s10;s9;s11;s1s15;s16s17;s6;s8;s8;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6894573 0.2313058 0.1879149 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= 8515 NPrTT= 43769 LenC2= 7595 LenP2D= 25340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.67D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1260.29326912135 -1259.96880793015 0.324461191202 -1260.49770184547 -0.528893915324 -1260.52570836623 -0.028006520754 -1260.63496321145 -0.109254845222 -1260.65393445011 -0.018971238664 -1260.65745230415 -0.003517854039 -1260.65778695539 -0.000334651244 -1260.65783662628 -0.000049670886 -1260.65784320193 -0.000006575654 -1260.65785595689 -0.000012754955 -1260.65785530843 0.000000648461 -1260.65785624447 -0.000000936042 -1260.65785635823 -0.000000113765 -1260.65785647906 -0.000000120824 -1260.65785648096 -0.000000001898 -1260.65785648108 -0.000000000126 -1260.65785648115 -0.000000000064 -1260.65785648113 0.000000000016 -1260.65785648 19 1.255719745494e+03 -5.693234969448e+03 1.810870587599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746164. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.12D-14 1.19D-09 XBig12= 6.19D+02 1.57D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 1.77D+02 1.77D+00. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 1.40D+00 2.11D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 1.96D-03 6.73D-03. 71 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 7.19D-07 6.40D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 7.30D-11 6.05D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 1.13D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.763 -10.918 171.446 4.066 13.062 84.462 462.373 -63.886 398.323 7.340 55.601 135.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1833.300S 2018-04-20T04:36:54.000+02:00 -100.72734 -18.86885 -18.83554 -18.79607 -18.79274 -10.06832 -10.06411 -10.01006 -10.00765 -10.00001 -9.97432 -9.97263 -9.96809 -9.95985 -9.95795 -9.95745 -9.93733 -9.90724 -9.20632 -7.03226 -7.01825 -7.01792 -1.06248 -1.04117 -1.00368 -0.95511 -0.84509 -0.81355 -0.79193 -0.75182 -0.72700 -0.71118 -0.68045 -0.64723 -0.61341 -0.59175 -0.58204 -0.56236 -0.52972 -0.51637 -0.48142 -0.46981 -0.45948 -0.44661 -0.43879 -0.43357 -0.42919 -0.41629 -0.41086 -0.40686 -0.39852 -0.37849 -0.37814 -0.37592 -0.36665 -0.34930 -0.34766 -0.34155 -0.32724 -0.32381 -0.31015 -0.30117 -0.29319 -0.29196 -0.27341 -0.25080 -0.24927 -0.24467 -0.13268 -0.08811 -0.07336 -0.05601 -0.04054 0.00610 0.01723 0.04015 0.05503 0.06364 0.07378 0.08411 0.09551 0.10858 0.11257 0.11897 0.12338 0.12834 0.14228 0.14942 0.15884 0.16222 0.17037 0.17456 0.18097 0.18511 0.18956 0.20979 0.21739 0.22675 0.23189 0.24711 0.24873 0.26203 0.27034 0.27216 0.28107 0.29220 0.30357 0.30838 0.31051 0.32283 0.32596 0.33500 0.34201 0.34362 0.35358 0.35702 0.36380 0.36851 0.37426 0.39226 0.40259 0.41249 0.42442 0.42849 0.43667 0.44290 0.45429 0.47545 0.47883 0.48142 0.49348 0.50248 0.50533 0.53029 0.54329 0.55614 0.56931 0.58281 0.60705 0.62106 0.64742 0.66382 0.66761 0.68263 0.69321 0.72958 0.73363 0.75835 0.76651 0.77889 0.78321 0.80669 0.83064 0.83206 0.86729 0.88258 0.88676 0.89858 0.91371 0.93676 0.95680 0.95952 0.97096 1.00186 1.02797 1.04744 1.06001 1.06877 1.09278 1.10566 1.12325 1.14052 1.15813 1.16609 1.18624 1.21277 1.28538 1.30744 1.35809 1.39911 1.61425 1.69173 1.72378 1.75454 5.85175 5.88522 5.88623 8.80199 22.22757 22.40098 22.43043 22.48017 22.51363 22.54832 22.55238 22.59892 22.61823 22.62630 22.65305 22.70402 22.76306 41.46533 41.49393 41.52587 41.53264 217.70712 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 27 Cl O O O O C C C C C C C C C C C C C H H H H H H H H H -0.041798 -0.212548 -0.230920 -0.161895 -0.154006 -0.330895 0.311279 -0.390931 0.169439 -0.054027 0.182719 0.175966 -0.690654 0.179079 -0.359692 -0.324744 -0.133499 -0.186777 0.276793 0.217074 0.252307 0.239929 0.231088 0.225743 0.271184 0.273285 0.266499 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 Cl O O O O C C C C C C C C C C C C C -0.041798 -0.212548 -0.230920 -0.161895 -0.154006 -0.054101 0.311279 0.078450 0.169439 -0.054027 0.182719 0.175966 0.006105 0.179079 -0.088509 -0.051458 -0.133499 0.079722 0.00000 2.26740251e+00 -7.13728096e-01 3.91922245e-01 2.41763383e+02 -1.09180741e+01 1.71446361e+02 4.06641157e+00 1.30619227e+01 8.44622128e+01 -8.0454 0.0019 0.0021 0.0022 0.9107 6.7159 31.9135 59.0910 73.0290 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 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|A|A|A 31.7986 59.0802 73.0203 98.9847 112.9518 130.2621 155.9049 187.4921 190.0885 245.9091 269.3562 295.3618 321.6432 346.8116 353.0094 400.5643 413.0000 428.7729 456.2584 478.4848 536.4833 559.2474 610.1699 622.5567 649.1228 681.1286 697.1593 710.3828 741.3605 769.1691 780.7183 810.8274 815.9359 845.0957 865.1929 875.6869 896.4350 951.7240 963.0728 1020.0629 1045.9832 1056.6206 1057.2504 1102.1193 1121.5331 1148.9474 1176.3656 1210.0779 1246.5249 1256.6806 1266.3356 1287.4466 1339.0489 1369.1986 1404.2548 1407.0198 1430.9681 1460.3462 1465.1350 1479.1392 1484.4719 1577.7546 1582.5288 1618.7749 1679.9011 1716.4472 2987.8546 2993.0619 3007.9215 3060.1209 3087.2254 3088.9542 3171.8506 3173.9232 3189.9140 4.8037 12.8153 3.6309 3.8678 5.2347 10.9560 10.0205 2.9404 1.6195 7.2838 2.3493 5.4066 5.9361 11.4947 6.2358 9.0352 8.1568 3.0899 5.3323 9.2883 7.3530 4.8102 5.9044 8.2611 5.4226 6.8914 6.8962 9.2665 4.6698 2.1434 4.0167 2.8732 1.4417 5.9076 3.2385 1.5028 5.7048 1.3371 4.8652 1.9490 2.3224 3.0950 2.1637 2.9425 2.3100 2.2516 2.2253 1.3143 2.0380 1.3024 1.6926 2.1897 1.4480 3.2149 1.2382 4.8011 3.3142 2.2462 1.5187 1.0448 1.0485 8.5247 9.4619 8.5048 12.4028 12.7157 1.0368 1.0764 1.0666 1.1013 1.1003 1.1005 1.0893 1.0936 1.0981 0.0029 0.0264 0.0114 0.0223 0.0393 0.1095 0.1435 0.0609 0.0345 0.2595 0.1004 0.2779 0.3618 0.8146 0.4578 0.8541 0.8197 0.3347 0.6540 1.2529 1.2469 0.8864 1.2952 1.8865 1.3462 1.8837 1.9748 2.7552 1.5122 0.7471 1.4425 1.1130 0.5655 2.4858 1.4283 0.6790 2.7010 0.7136 2.6587 1.1949 1.4970 2.0359 1.4249 2.1058 1.7120 1.7512 1.8144 1.1339 1.8657 1.2118 1.5992 2.1385 1.5297 3.5510 1.4386 5.6000 3.9984 2.8223 1.9208 1.3468 1.3614 12.5028 13.9615 13.1307 20.6223 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