Gaussian 09 GINC-KIMIK2022 CBGUSER 000223471 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.59089999999992 0 1 AuxInfo=1/0/N:9,10,8,14,15,12,4,11,6,5,16,13,7,1,3,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s6;s6;s7;s8;s3s11s12;s9;s10;s1s14s15;s4;s4;s8;s9;s10;s11;s12;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3796.inp" -scrdir="/scratch/" chk=000223471.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 000223471 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 7 26 13 27 5 6 17 18 7 8 9 10 11 12 19 14 20 15 21 13 22 13 23 16 24 16 25 1.7287 1.3743 0.9896 1.37 0.9889 1.5012 1.507 1.116 1.1098 1.4118 1.4018 1.4025 1.4058 1.4012 1.3945 1.0922 1.3984 1.0886 1.395 1.0927 1.4024 1.0806 1.404 1.087 1.3952 1.0892 1.3977 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 5 5 5 6 6 17 4 4 7 4 4 9 2 2 5 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 3 3 11 9 9 16 10 10 16 1 1 14 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 27 6 17 18 17 18 18 7 8 8 9 10 10 5 11 11 12 19 19 14 20 20 15 21 21 13 22 22 13 23 23 11 12 12 16 24 24 16 25 25 14 15 15 112.094 112.489 111.1868 109.7273 110.229 109.4389 111.1649 104.9026 120.81 121.4295 117.7587 120.636 119.5441 119.8197 115.9256 121.2611 122.8132 121.5446 119.1982 119.2572 120.3202 120.2511 119.4287 120.4352 119.32 120.2437 116.8029 121.566 121.6303 118.5658 121.6889 119.7449 122.105 115.3857 122.5092 118.7054 120.6361 120.6585 118.6151 120.7999 120.585 118.9821 118.914 122.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 6 6 17 17 18 18 5 5 17 17 18 18 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 2 2 5 5 5 5 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 5 11 11 12 7 8 7 8 7 8 9 10 9 10 9 10 2 11 2 11 12 19 12 19 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 16 24 16 24 16 25 16 25 3 12 3 12 3 11 3 11 1 15 1 15 1 14 1 14 177.7192 -2.2058 -0.5343 179.53 93.5054 -85.9904 -27.7044 152.7998 -142.7483 37.7559 108.076 -72.0591 -130.5454 49.3194 -15.1358 164.7291 -0.3628 179.5609 179.1511 -0.9252 -179.7344 0.3475 0.755 -179.1631 179.6508 -0.4085 -0.2137 179.727 -179.6952 0.6714 0.1708 -179.4626 -179.4903 0.1989 0.5899 -179.7208 -0.2804 179.9378 179.6377 -0.1441 0.0904 -179.9595 -179.8508 0.0993 -0.0059 -179.9705 179.6242 -0.3404 179.9922 -0.0767 0.3031 -179.7658 179.8634 -0.072 -0.3504 179.7141 -179.9287 0.0786 0.1212 -179.8714 179.8866 -0.1207 -0.1487 179.844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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= 7503 NPrTT= 38043 LenC2= 6691 LenP2D= 22369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.71D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00506 0.00871 0.01482 0.01505 0.01998 0.02043 0.02049 0.02060 0.02065 0.02078 0.02086 0.02088 0.02094 0.02103 0.02111 0.02122 0.02128 0.02135 0.02137 0.02144 0.02793 0.05163 0.06569 0.10141 0.13366 0.15104 0.15989 0.15999 0.16000 0.16001 0.16010 0.16028 0.16077 0.16126 0.19229 0.21999 0.22234 0.22416 0.23681 0.23765 0.24776 0.24982 0.25003 0.25039 0.25585 0.26528 0.27691 0.31971 0.32005 0.32675 0.33059 0.34574 0.34642 0.34904 0.34966 0.35102 0.35396 0.36375 0.41491 0.41659 0.41737 0.41828 0.45000 0.45152 0.45251 0.45460 0.46091 0.46287 0.46989 0.49465 0.49646 0.50542 0.51857 0.54024 RFO step: Lambda=-1.59222994D-08. 1 2 3 0.00230626 0.00000222 0.00000000 0.00000133 0.00000003 0.00000003 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 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 3.45612 2.67083 1.86869 2.65778 1.86915 2.88497 2.89125 2.08775 2.08958 2.67955 2.67644 2.67723 2.68352 2.67455 2.66245 2.07187 2.67391 2.07235 2.66782 2.07024 2.67316 2.07798 2.66891 2.06541 2.65712 2.06724 2.66243 2.06759 1.93754 1.94097 1.98188 1.89489 1.90140 1.90633 1.90338 1.87291 2.11845 2.12227 2.04244 2.11135 2.10481 2.06702 2.03957 2.11586 2.12775 2.13945 2.06740 2.07634 2.11790 2.08954 2.07574 2.11424 2.08065 2.08828 2.07916 2.10121 2.10280 2.07448 2.12735 2.08136 2.13944 2.04068 2.10306 2.06879 2.11102 2.10338 2.07254 2.10959 2.10106 2.07904 2.07829 2.12586 3.05584 -0.08858 -0.00866 3.13465 1.68734 -1.44678 -0.43660 2.71246 -2.47097 0.67809 1.98478 -1.15621 -2.18085 0.96135 -0.13899 3.00320 -0.00431 3.14013 3.13015 -0.00860 3.13902 -0.00250 0.00458 -3.13694 -3.13751 0.00676 0.00349 -3.13543 3.13962 -0.00709 -0.00138 3.13509 -3.13114 0.00500 0.00749 -3.13956 0.00048 3.14021 -3.14118 -0.00145 -0.00210 3.14130 3.13683 -0.00295 -0.00202 3.13774 -3.13847 0.00130 3.14130 -0.00207 0.00518 -3.13820 3.13811 -0.00180 -0.00167 -3.14158 -3.14047 -0.00147 -0.00067 3.13832 -3.14069 0.00350 0.00272 -3.13628 0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00000 0.00003 -0.00006 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00005 0.00007 0.00005 0.00005 0.00001 0.00001 -0.00021 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00004 -0.00007 0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00009 0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00007 0.00007 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00003 -0.00004 0.00008 0.00197 0.00219 0.00025 0.00032 0.00125 0.00123 0.00115 0.00113 0.00134 0.00132 0.00232 0.00219 0.00244 0.00231 0.00220 0.00208 0.00008 -0.00014 0.00010 -0.00011 0.00004 0.00011 0.00002 0.00008 -0.00014 -0.00020 -0.00001 -0.00007 0.00015 0.00012 0.00003 0.00000 -0.00007 0.00001 0.00016 0.00024 0.00004 0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00010 -0.00011 -0.00018 -0.00006 0.00001 -0.00007 0.00000 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 -0.00003 -0.00004 0.00009 -0.00008 -0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00001 0.00004 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00008 -0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00007 -0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00019 0.00025 0.00007 -0.00006 0.00041 0.00049 0.00045 0.00053 0.00040 0.00048 0.00003 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00009 -0.00004 0.00000 0.00003 0.00007 -0.00002 0.00003 0.00001 0.00006 -0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00003 0.00006 0.00003 0.00006 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00007 0.00004 -0.00001 0.00003 -0.00001 -0.00010 0.00004 -0.00008 0.00006 0.00004 -0.00010 0.00008 -0.00006 -0.00006 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00008 0.00004 0.00016 -0.00010 -0.00002 -0.00006 -0.00001 -0.00005 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00012 0.00004 0.00004 0.00008 0.00000 0.00000 -0.00017 0.00004 -0.00005 0.00001 0.00001 -0.00005 0.00004 -0.00006 0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00006 0.00004 0.00001 -0.00004 -0.00004 0.00008 0.00216 0.00244 0.00032 0.00025 0.00167 0.00172 0.00161 0.00166 0.00175 0.00180 0.00235 0.00219 0.00243 0.00227 0.00222 0.00206 0.00012 -0.00016 0.00007 -0.00020 0.00000 0.00010 0.00004 0.00015 -0.00016 -0.00016 0.00000 -0.00001 0.00015 0.00012 -0.00001 -0.00004 -0.00007 -0.00002 0.00022 0.00027 0.00010 0.00007 0.00000 -0.00004 0.00000 -0.00005 0.00001 -0.00004 0.00002 0.00001 0.00004 0.00003 -0.00013 -0.00006 -0.00018 -0.00011 -0.00002 -0.00009 0.00001 -0.00006 -0.00005 0.00000 0.00001 0.00006 0.00004 -0.00001 0.00005 0.00000 3.45628 2.67074 1.86867 2.65772 1.86914 2.88492 2.89127 2.08777 2.08961 2.67955 2.67644 2.67722 2.68352 2.67457 2.66246 2.07188 2.67394 2.07234 2.66783 2.07024 2.67318 2.07796 2.66893 2.06541 2.65711 2.06724 2.66242 2.06758 1.93760 1.94109 1.98192 1.89493 1.90148 1.90633 1.90338 1.87274 2.11849 2.12222 2.04245 2.11136 2.10476 2.06707 2.03951 2.11592 2.12775 2.13944 2.06740 2.07635 2.11788 2.08950 2.07580 2.11424 2.08064 2.08829 2.07915 2.10124 2.10278 2.07449 2.12739 2.08130 2.13945 2.04068 2.10306 2.06875 2.11106 2.10337 2.07249 2.10963 2.10107 2.07899 2.07825 2.12594 3.05800 -0.08614 -0.00834 3.13491 1.68901 -1.44507 -0.43499 2.71411 -2.46922 0.67989 1.98713 -1.15402 -2.17842 0.96362 -0.13677 3.00527 -0.00419 3.13997 3.13022 -0.00880 3.13902 -0.00240 0.00462 -3.13680 -3.13767 0.00659 0.00349 -3.13544 3.13977 -0.00698 -0.00139 3.13505 -3.13121 0.00498 0.00771 -3.13930 0.00058 3.14027 -3.14118 -0.00149 -0.00210 3.14125 3.13685 -0.00299 -0.00201 3.13775 -3.13843 0.00133 3.14117 -0.00213 0.00499 -3.13831 3.13808 -0.00189 -0.00166 3.14155 -3.14051 -0.00147 -0.00067 3.13838 -3.14065 0.00349 0.00277 -3.13628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.006689 0.002306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.337650e-08 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 2 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 7 26 13 27 5 6 17 18 7 8 9 10 11 12 19 14 20 15 21 13 22 13 23 16 24 16 25 1.8289 1.4133 0.9889 1.4064 0.9891 1.5267 1.53 1.1048 1.1058 1.418 1.4163 1.4167 1.4201 1.4153 1.4089 1.0964 1.415 1.0966 1.4117 1.0955 1.4146 1.0996 1.4123 1.093 1.4061 1.0939 1.4089 1.0941 -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 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 7 13 5 5 5 6 6 17 4 4 7 4 4 9 2 2 5 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 3 3 11 9 9 16 10 10 16 1 1 14 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 27 6 17 18 17 18 18 7 8 8 9 10 10 5 11 11 12 19 19 14 20 20 15 21 21 13 22 22 13 23 23 11 12 12 16 24 24 16 25 25 14 15 15 111.013 111.2093 113.5534 108.5692 108.9422 109.2246 109.0557 107.3099 121.3782 121.597 117.0234 120.9715 120.5969 118.4316 116.8589 121.2301 121.9108 122.5813 118.4532 118.9655 121.3469 119.7216 118.9313 121.1373 119.2126 119.6494 119.1273 120.3903 120.4816 118.8588 121.8881 119.253 122.5807 116.9226 120.4966 118.533 120.9524 120.5145 118.7479 120.8704 120.3816 119.12 119.0771 121.8028 -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 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 26 26 27 27 6 6 17 17 18 18 5 5 17 17 18 18 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 2 2 5 5 5 5 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 5 11 11 12 7 8 7 8 7 8 9 10 9 10 9 10 2 11 2 11 12 19 12 19 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 16 24 16 24 16 25 16 25 3 12 3 12 3 11 3 11 1 15 1 15 1 14 1 175.0867 -5.0752 -0.4963 179.6023 96.6777 -82.8946 -25.0153 155.4123 -141.576 38.8517 113.7194 -66.246 -124.9536 55.0811 -7.9636 172.071 -0.2468 179.9163 179.3443 -0.4926 179.8526 -0.1435 0.2625 -179.7336 -179.7663 0.387 0.1998 -179.6468 179.887 -0.4065 -0.0793 179.6272 -179.4008 0.2864 0.429 -179.8838 0.0276 179.9206 -179.9763 -0.0833 -0.1204 179.9833 179.7274 -0.1689 -0.116 179.7795 -179.8212 0.0743 179.9835 -0.1186 0.2966 -179.8055 179.8004 -0.1032 -0.0955 180.001 -179.9354 -0.0841 -0.0387 179.8126 -179.9482 0.2005 0.1558 -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 0 223.59089999999992 AuxInfo=1/0/N:9,10,8,14,15,12,4,11,6,5,16,13,7,1,3,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s6;s6;s7;s8;s3s11s12;s9;s10;s1s14s15;s4;s4;s8;s9;s10;s11;s12;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.182535 0.000000 9.649697 4.839104 0.000000 6.012253 2.782059 5.668314 0.000000 6.704292 2.361834 4.167168 1.501218 0.000000 4.505300 3.463629 6.372167 1.507028 2.481951 0.000000 7.278176 1.374270 3.666600 2.533353 1.411786 3.364572 0.000000 7.174948 3.638288 3.623359 2.532437 1.401767 3.298613 2.408634 0.000000 3.992096 4.843433 7.177405 2.528296 3.479218 1.402507 4.582493 3.858403 0.000000 3.989384 3.239331 6.607075 2.517318 3.150138 1.405839 3.498210 4.140371 2.429888 0.000000 8.217056 2.418810 2.426017 3.837935 2.469935 4.603406 1.401224 2.824749 5.717964 4.661822 0.000000 8.111556 4.162460 2.344572 3.819667 2.440243 4.537771 2.789551 1.394475 5.127391 5.156348 2.460494 0.000000 8.571790 3.664989 1.369959 4.300572 2.799422 5.046916 2.387935 2.405817 5.907529 5.348546 1.402372 1.403958 0.000000 2.696694 5.780919 8.091462 3.813523 4.667541 2.429585 5.620247 5.011831 1.398428 2.807596 6.688860 6.160897 6.888539 0.000000 2.697843 4.512219 7.584736 3.804480 4.424074 2.430929 4.770000 5.231087 2.809976 1.395028 5.804080 6.182866 6.410376 2.443912 0.000000 1.728703 5.621037 8.255246 4.283565 5.025918 2.776598 5.673155 5.576099 2.403393 2.401507 6.703262 6.605913 7.088180 1.395171 1.397682 0.000000 6.461986 2.389127 6.141518 1.115987 2.151763 2.153133 2.661506 3.402269 3.307427 2.745668 4.043577 4.560984 4.786864 4.483991 4.083132 4.766238 0.000000 6.502046 3.745047 6.133414 1.109846 2.153513 2.170406 3.371505 2.718195 2.644487 3.431363 4.563282 4.077231 4.803620 4.034364 4.590113 4.802424 1.764723 0.000000 7.036259 4.515078 4.493604 2.737067 2.156767 3.342508 3.401606 1.092212 3.503380 4.431427 3.916943 2.150865 3.396496 4.667830 5.401336 5.476344 3.746235 2.548682 0.000000 4.849778 5.378147 7.309368 2.742152 3.669557 2.165748 4.957546 3.781430 1.088612 3.418846 6.046841 5.089885 6.061755 2.153289 3.898582 3.390384 3.603436 2.408157 3.157322 0.000000 4.859789 2.403243 6.265102 2.707862 3.077299 2.162111 2.979657 4.262457 3.415760 1.092664 4.114105 5.125314 5.038605 3.900174 2.162298 3.398496 2.617138 3.767061 4.787847 4.316483 0.000000 8.822982 2.692079 2.707875 4.704662 3.450221 5.417543 2.171736 3.905357 6.612014 5.262850 1.080611 3.441675 2.173442 7.513374 6.348821 7.377471 4.733251 5.494514 4.997545 7.021172 4.545536 0.000000 8.671216 5.249401 2.547589 4.703196 3.431645 5.344380 3.876292 2.172229 5.724085 6.041071 3.434383 1.086982 2.160307 6.698027 6.970194 7.244444 5.521873 4.802559 2.499429 5.556284 6.108773 4.326680 0.000000 2.846935 6.825992 8.845667 4.693144 5.539832 3.420091 6.586835 5.703137 2.166669 3.896795 7.613252 6.832484 7.685657 1.089239 3.428238 2.163971 5.411275 4.726604 5.190692 2.488389 4.989393 8.478985 7.241192 0.000000 2.846495 4.848984 8.013316 4.681419 5.175714 3.422591 5.270339 6.042402 3.899105 2.165283 6.199024 6.868511 6.916502 3.427288 1.089181 2.165410 4.818963 5.552616 6.325950 4.987699 2.503106 6.584735 7.682966 4.322244 0.000000 7.835861 0.989593 4.857792 3.770254 3.219735 4.396242 1.972550 4.376308 5.781187 3.995072 2.489852 4.656035 3.875840 6.645667 5.155756 6.360438 3.325073 4.715319 5.334125 6.351360 3.031850 2.338111 5.725148 7.706005 5.319834 0.000000 10.063877 4.870196 0.988940 6.156528 4.674037 6.855539 3.891487 4.371634 7.780005 6.926546 2.508604 3.206976 1.972621 8.663004 7.898468 8.696806 6.493024 6.722993 5.322665 8.003327 6.445068 2.368008 3.526666 9.479050 8.214368 4.686925 0.000000 1.0309802 0.2043549 0.2010380 -9.95009 -9.91206 -9.90971 -9.90717 -9.90643 -9.90638 -9.90531 -9.90366 -9.89890 -9.89827 -9.89559 -9.17784 -7.00303 -6.98977 -6.98926 -0.99440 -0.98764 -0.82083 -0.78768 -0.76768 -0.71546 -0.68579 -0.68417 -0.66641 -0.60984 -0.59344 -0.55811 -0.54752 -0.52212 -0.51020 -0.49287 -0.45861 -0.44209 -0.42453 -0.41703 -0.40945 -0.39669 -0.38858 -0.38153 -0.36883 -0.35640 -0.35186 -0.34678 -0.34285 -0.32668 -0.31949 -0.31257 -0.30490 -0.29810 -0.28012 -0.27033 -0.26238 -0.23132 -0.21849 -0.20536 -0.18490 -0.04159 -0.03502 -0.03145 -0.01486 0.01425 0.02910 0.03257 0.08327 0.09265 0.10333 0.11310 0.11757 0.13669 0.14697 0.15091 0.15852 0.16042 0.16816 0.17801 0.18575 0.19133 0.20174 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69660 -18.80490 -18.79697 -9.97240 -9.97126 -9.95009 -9.91206 -9.90971 -9.90717 -9.90643 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4.624142 4.830875 1.780515 0.000000 7.164130 4.572929 4.564514 2.759141 2.165101 3.364089 3.410491 1.096389 3.618024 4.395470 3.906643 2.164080 3.419886 4.766652 5.383940 5.516327 3.761588 2.560368 0.000000 4.966609 5.526916 7.622420 2.771199 3.817387 2.179515 5.114947 3.992853 1.096640 3.434573 6.236745 5.336593 6.318331 2.169350 3.921423 3.415803 3.568917 2.376882 3.360263 0.000000 4.972290 2.627472 6.323699 2.757198 3.095322 2.176063 3.071074 4.227618 3.429555 1.095522 4.184809 5.104358 5.076830 3.924730 2.173336 3.421721 2.731053 3.813504 4.724412 4.340310 0.000000 9.191449 2.716855 2.740033 4.755434 3.469356 5.553812 2.187896 3.909865 6.810713 5.413158 1.099618 3.452059 2.188209 7.764639 6.558753 7.631727 4.761660 5.516822 5.006251 7.220934 4.650114 0.000000 8.870227 5.326132 2.600651 4.761191 3.472360 5.425465 3.913165 2.192381 5.907625 6.052801 3.437746 1.092967 2.167460 6.881807 7.006722 7.359145 5.568078 4.837835 2.517438 5.814744 6.067951 4.345736 0.000000 2.925884 7.052374 9.187336 4.752648 5.701341 3.461710 6.797566 5.887140 2.188854 3.923131 7.858770 7.068098 7.967362 1.093938 3.448259 2.176194 5.429899 4.731041 5.328420 2.508217 5.018643 8.752678 7.474875 0.000000 2.925240 5.109020 8.147888 4.747150 5.249446 3.460122 5.432340 6.054443 3.918910 2.185229 6.358200 6.900566 7.029051 3.447070 1.094121 2.177460 4.921223 5.596067 6.284545 5.015478 2.515120 6.792274 7.680268 4.345876 0.000000 8.266408 0.988869 4.918673 3.835429 3.252742 4.570366 1.994421 4.407792 5.976800 4.255146 2.519897 4.696535 3.923720 6.910253 5.471270 6.673006 3.359209 4.753611 5.369574 6.510227 3.305670 2.346431 5.771655 7.970947 5.664506 0.000000 10.421712 4.930497 0.989113 6.244020 4.735065 7.010543 3.943079 4.415721 8.027876 7.048528 2.540395 3.245979 1.990720 8.950071 8.073337 8.948772 6.557603 6.783436 5.371492 8.284975 6.499345 2.382273 3.573135 9.809373 8.361202 4.714454 0.000000 1.0183848 0.1916327 0.1884920 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= 182 182 182 182 182 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 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= 7503 NPrTT= 38043 LenC2= 6643 LenP2D= 22117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.90D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1111.24598859902 -1111.31414496079 -0.068156361773 -1111.49975953296 -0.185614572165 -1111.51203562705 -0.012276094095 -1111.54300671136 -0.030971084306 -1111.54426379695 -0.001257085587 -1111.54436356306 -0.000099766117 -1111.54438657383 -0.000023010768 -1111.54438852894 -0.000001955105 -1111.54418987322 0.000198655715 -1111.54419043161 -0.000000558392 -1111.54419028101 0.000000150606 -1111.54419056000 -0.000000278997 -1111.54419056508 -0.000000005075 -1111.54419056540 -0.000000000327 -1111.54419056548 -0.000000000071 -1111.54419056548 -0.000000000006 -1111.54419057 17 1.107842494604e+03 -4.801898694921e+03 1.487931616868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32691388e+00 1.03642597e+00 -4.71202080e-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 27 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.038942151 -0.005849989 -0.024493998 -0.009270191 0.029115730 0.001722021 0.025126229 -0.004014674 -0.017336479 -0.000462001 0.010277935 0.017294914 0.005518215 0.001785197 0.002064617 0.003268256 0.001307122 0.008692193 0.001450700 -0.011412323 0.001423245 -0.002340289 -0.004509384 0.002747258 0.000628598 -0.002365975 0.002147213 0.004345292 0.006231917 -0.002101995 -0.005409939 -0.009991486 0.005370759 0.000273628 -0.003124117 -0.000469881 -0.003630987 -0.002263408 0.003107681 -0.002379592 -0.006658110 0.002275378 0.000201620 0.004531613 -0.003785672 0.018246813 0.002638371 0.011531183 0.000565127 -0.005112627 -0.004127917 -0.000723070 -0.001725339 -0.004154760 -0.001377261 -0.001517571 0.001820047 0.001625894 -0.002753431 0.003979911 0.000428925 0.001043656 0.000637962 0.005489415 0.009099945 -0.005598968 0.002751723 -0.002754180 -0.001423313 -0.002772879 -0.002368796 -0.000189526 -0.001769902 0.001961781 -0.002543906 -0.000794330 -0.000719386 0.001219713 -0.000047845 -0.000852473 0.000192319 0.038942151 0.008503211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.55492195845 -1111.55524925323 -0.000327294774 -1111.55524938702 -0.000000133793 -1111.55525063340 -0.000001246379 -1111.55509008968 0.000160543721 -1111.55509090504 -0.000000815363 -1111.55509081802 0.000000087017 -1111.55509093813 -0.000000120106 -1111.55509094033 -0.000000002201 -1111.55509094097 -0.000000000643 -1111.55509094108 -0.000000000106 -1111.55509094106 0.000000000022 -1111.55509094 12 1.107017317374e+03 -4.756506999125e+03 1.465668913081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695346 -18.805496 -18.800140 -9.978404 -9.977628 -9.961038 -9.920276 -9.919499 -9.916297 -9.915936 -9.915120 -9.912887 -9.912252 -9.908083 -9.906025 -9.904430 -9.174381 -7.000053 -6.986445 -6.986157 -0.981626 -0.977345 -0.803424 -0.785211 -0.758586 -0.713819 -0.684391 -0.683425 -0.669812 -0.613387 -0.587699 -0.557764 -0.547331 -0.523568 -0.506898 -0.490234 -0.457287 -0.439812 -0.423043 -0.416758 -0.410067 -0.393248 -0.385375 -0.381271 -0.364985 -0.355084 -0.353107 -0.344197 -0.337366 -0.329081 -0.322374 -0.314871 -0.307009 -0.303062 -0.277217 -0.271547 -0.261843 -0.232956 -0.220211 -0.211344 -0.192600 -0.047287 -0.041621 -0.039416 -0.023848 -0.008492 0.014560 0.027756 0.069553 0.085994 0.094147 0.105424 0.113092 0.130564 0.143949 0.147354 0.152814 0.154499 0.158982 0.164612 0.173881 0.176863 0.192742 0.201223 0.214234 0.225113 0.227300 0.252614 0.256053 0.276294 0.286387 0.298360 0.300867 0.317072 0.319528 0.323766 0.326793 0.334659 0.343993 0.348617 0.355495 0.358831 0.361252 0.373586 0.380034 0.382040 0.392067 0.397278 0.403149 0.403687 0.412362 0.414962 0.428295 0.432741 0.436048 0.455370 0.467465 0.485511 0.496835 0.500291 0.517957 0.526899 0.535020 0.546201 0.570178 0.590146 0.615582 0.626796 0.635021 0.643108 0.662647 0.678062 0.689072 0.691561 0.696849 0.705241 0.721585 0.738255 0.748986 0.766151 0.777231 0.803892 0.849027 0.854700 0.888070 0.894627 0.921085 0.929911 0.953448 0.966137 0.983006 0.991516 1.016632 1.037488 1.054171 1.065110 1.072108 1.119274 1.126297 1.149140 1.187316 1.204611 1.252814 1.264669 1.349720 1.421159 1.430415 1.463610 1.700655 1.747546 5.882198 5.913191 5.917792 8.806580 22.242200 22.346717 22.512523 22.531543 22.568327 22.576836 22.625037 22.660977 22.666122 22.687030 22.697705 22.764358 22.788586 41.501083 41.525806 217.707195 137.016910 29.116895 29.116949 15.956402 15.957440 15.956726 15.953711 15.955917 15.954907 15.954902 15.954853 15.955075 15.954974 15.954511 15.955917 15.954592 21.398055 20.479159 20.497462 20.497440 2.570656 2.588951 1.846297 1.628521 2.156831 1.751804 1.682076 1.639341 1.936888 1.788208 1.591860 1.460357 1.757270 1.482863 1.582579 1.679400 1.328852 1.315102 1.406649 1.447516 1.408170 1.219293 1.299834 1.304339 1.513206 1.663766 1.387211 1.608731 1.712808 1.571721 1.639291 1.616925 1.844377 1.723291 1.774499 1.671566 2.370100 1.137636 1.532101 1.621367 1.703609 1.383685 1.570772 1.491897 1.730222 2.632598 1.421461 1.529589 1.808847 1.658701 1.625332 1.263816 1.376940 1.319201 1.348461 1.242054 1.238557 1.382655 1.521890 1.859455 1.870727 1.709611 1.577005 1.232606 1.016337 1.162463 1.096343 1.369405 1.254697 1.278046 1.253204 1.320269 1.455417 1.489486 1.593626 1.609651 1.514136 1.883684 1.508420 1.932273 1.599448 1.850167 1.737617 1.728927 2.175965 1.737997 1.850189 1.644750 2.144670 1.969052 1.760812 2.006807 2.026596 1.872505 2.049102 2.016985 2.045888 1.803683 1.815891 2.197986 2.229229 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97450 1.01056 1.08626 0.92841 1.78770 1.80260 1.79731 0.22865 0.22757 0.22803 0.72994 0.91873 0.85087 0.68674 0.97132 0.87338 1.13230 0.85945 0.94562 0.90624 1.19870 0.97720 1.27931 0.43807 0.22071 0.49706 1.13231 0.85944 0.94916 0.89897 1.10215 1.14364 1.20716 0.34672 0.35994 0.43203 1.17420 0.81415 0.71609 0.76264 0.85246 0.95799 0.88981 0.07115 0.29489 0.17554 1.17433 0.81400 0.74892 0.39261 0.86585 0.90002 0.83619 -0.01518 -0.17997 0.08909 1.17443 0.81399 0.75860 0.38388 0.86476 0.85989 0.84461 -0.05670 -0.10939 -0.05245 1.17446 0.81388 0.77098 0.36859 0.88530 0.78141 0.85755 0.05292 -0.00518 0.12310 1.17440 0.81403 0.75363 0.54241 0.86937 0.92585 0.81158 0.13412 0.09904 0.20572 1.17440 0.81405 0.75242 0.55671 0.87638 0.87072 0.86266 0.11440 0.18111 0.22992 1.17439 0.81402 0.75320 0.55957 0.88519 0.88163 0.84560 0.11622 0.21930 0.11265 1.17423 0.81416 0.73314 0.54467 0.88854 0.90395 0.87297 0.21059 0.15599 0.26480 1.17431 0.81415 0.74626 0.54169 0.87850 0.92372 0.83651 0.12917 0.14752 0.18999 1.17448 0.81402 0.77644 0.32081 0.77343 0.95231 0.79612 0.04419 -0.08693 0.11728 1.17438 0.81410 0.75342 0.51547 0.89447 0.87852 0.84346 0.12222 0.15353 0.05607 1.17438 0.81408 0.75317 0.52074 0.87728 0.86611 0.87291 0.02980 0.10172 0.20285 1.17451 0.81400 0.75082 0.64861 0.77234 0.91008 0.84702 0.02660 0.07466 0.08778 0.50779 0.24040 0.51290 0.27218 0.51564 0.24930 0.51575 0.25356 0.51310 0.22344 0.51136 0.27636 0.51079 0.23683 0.51202 0.23602 0.51206 0.23772 0.48394 0.15857 0.48554 0.16189 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 C C C C C C C C C C C C C H H H H H H H H H H H -0.070417 -0.454658 -0.431531 -0.708915 0.374141 0.518371 0.176988 -0.330156 -0.432780 -0.361775 -0.563034 -0.381807 0.317835 -0.205642 -0.213044 -0.106425 0.251817 0.214916 0.235055 0.230684 0.263459 0.212281 0.252386 0.251961 0.250224 0.357491 0.352574 0.00000 1.44831334e+00 9.93118053e-01 1.23609653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6812 2.5243 0.3142 4.4746 -106.6267 -88.2634 -99.1771 13.7185 -9.3815 -10.7223 -8.6043 9.7590 -1.1547 13.7185 -9.3815 -10.7223 209.6287 28.5315 30.8837 54.0185 58.6296 -2.0789 43.6390 8.7674 7.7674 -7.4717 -6187.1054 -654.8640 -704.4956 126.2632 -363.5019 -78.4093 -43.9668 -146.4854 -32.9606 -1039.3369 -1095.7041 -247.2472 -134.1962 -54.4276 -24.3867 0 -1111.5550909 6.032E-9 1.677E-5 -6.3970671,7.2555602,-0.8584931,10.1993742,-6.9749132,-7.9717708 C01 [X(C13H11Cl1O2)] 1.4483133 0.9931181 0.1236097 @ -0.000036276 -0.000022949 -0.000011780 0.000032765 -0.000029655 -0.000004541 -0.000036590 0.000025292 0.000015853 0.000019200 0.000004924 -0.000020562 -0.000010236 0.000008648 0.000002102 -0.000012789 -0.000014304 0.000000217 -0.000027610 0.000052837 -0.000010915 -0.000001471 0.000005040 0.000006072 0.000008273 -0.000006465 0.000014550 0.000001226 0.000009349 -0.000006989 -0.000002612 0.000007036 -0.000000619 -0.000011823 -0.000003811 0.000009389 0.000053641 -0.000016750 -0.000030627 -0.000010469 -0.000011965 0.000007732 -0.000009527 -0.000005991 -0.000011858 0.000045625 -0.000000388 0.000033674 -0.000003110 0.000007430 0.000001785 0.000003539 0.000017091 0.000015409 0.000003803 0.000004650 0.000007613 0.000009764 0.000008983 0.000011183 0.000002891 -0.000006945 -0.000000577 -0.000002731 -0.000001244 -0.000011110 0.000009147 0.000004251 0.000003079 0.000002214 -0.000003119 0.000010445 -0.000006886 -0.000014824 -0.000001881 -0.000021212 -0.000003962 -0.000021495 0.000001253 -0.000013161 -0.000006147 223.59089999999992 AuxInfo=1/0/N:9,10,8,14,15,12,4,11,6,5,16,13,7,1,3,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s6;s6;s7;s8;s3s11s12;s9;s10;s1s14s15;s4;s4;s8;s9;s10;s11;s12;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000223471 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.59089999999992 0 1 AuxInfo=1/0/N:9,10,8,14,15,12,4,11,6,5,16,13,7,1,3,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s6;s6;s7;s8;s3s11s12;s9;s10;s1s14s15;s4;s4;s8;s9;s10;s11;s12;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10108.inp" -scrdir="/scratch/" chk=000223471-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 000223471 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000048 0.087438 0.033168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375816e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.2656285949 190 440 190 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 223.59089999999992 AuxInfo=1/0/N:9,10,8,14,15,12,4,11,6,5,16,13,7,1,3,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s6;s6;s7;s8;s3s11s12;s9;s10;s1s14s15;s4;s4;s8;s9;s10;s11;s12;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.544007 0.000000 9.997511 4.937353 0.000000 6.182609 2.851730 5.785360 0.000000 6.932035 2.412258 4.258882 1.526662 0.000000 4.652632 3.620048 6.545693 1.529985 2.557013 0.000000 7.584390 1.413345 3.748030 2.568188 1.417955 3.478629 0.000000 7.368467 3.695010 3.692986 2.569512 1.416310 3.361372 2.416911 0.000000 4.111336 5.018199 7.446811 2.564934 3.610202 1.416727 4.742916 4.010916 0.000000 4.111503 3.456749 6.733539 2.563037 3.204746 1.420056 3.625537 4.148712 2.437085 0.000000 8.541455 2.464729 2.474215 3.878342 2.476960 4.720860 1.415311 2.810259 5.899585 4.779854 0.000000 8.341464 4.233180 2.402398 3.877849 2.477911 4.630309 2.820285 1.408908 5.315345 5.190126 2.454270 0.000000 8.879871 3.744412 1.406439 4.380239 2.853580 5.183217 2.439905 2.429092 6.128908 5.447034 1.414573 1.412326 0.000000 2.797290 6.006800 8.388589 3.872515 4.814067 2.468795 5.819040 5.162843 1.414971 2.829215 6.912178 6.355725 7.135234 0.000000 2.798993 4.763403 7.754940 3.867195 4.511955 2.466350 4.938908 5.269335 2.824825 1.411750 5.973328 6.248698 6.551436 2.459687 0.000000 1.828899 5.876657 8.505515 4.353713 5.154719 2.823734 5.874421 5.676957 2.424856 2.427195 6.919589 6.744803 7.297695 1.406088 1.408895 0.000000 6.629284 2.418545 6.237958 1.104792 2.150695 2.162075 2.666856 3.423007 3.300760 2.822932 4.065388 4.603507 4.848154 4.512367 4.167762 4.831895 0.000000 6.628950 3.795668 6.223013 1.105758 2.156241 2.160614 3.380551 2.736540 2.630206 3.456748 4.572674 4.110941 4.853056 4.042192 4.624142 4.830875 1.780515 0.000000 7.164130 4.572929 4.564514 2.759140 2.165100 3.364089 3.410491 1.096389 3.618024 4.395469 3.906643 2.164081 3.419886 4.766652 5.383939 5.516327 3.761588 2.560368 0.000000 4.966609 5.526916 7.622420 2.771199 3.817386 2.179514 5.114947 3.992854 1.096640 3.434573 6.236745 5.336593 6.318331 2.169350 3.921422 3.415803 3.568917 2.376882 3.360262 0.000000 4.972291 2.627472 6.323699 2.757199 3.095322 2.176064 3.071074 4.227618 3.429555 1.095521 4.184809 5.104357 5.076829 3.924730 2.173335 3.421722 2.731053 3.813504 4.724411 4.340309 0.000000 9.191450 2.716855 2.740033 4.755434 3.469357 5.553813 2.187897 3.909865 6.810713 5.413157 1.099618 3.452059 2.188209 7.764639 6.558753 7.631727 4.761661 5.516822 5.006252 7.220934 4.650114 0.000000 8.870228 5.326132 2.600651 4.761190 3.472360 5.425465 3.913166 2.192380 5.907625 6.052800 3.437746 1.092967 2.167460 6.881807 7.006721 7.359145 5.568078 4.837835 2.517438 5.814744 6.067951 4.345736 0.000000 2.925884 7.052374 9.187336 4.752649 5.701340 3.461710 6.797566 5.887140 2.188853 3.923131 7.858771 7.068097 7.967361 1.093938 3.448259 2.176193 5.429899 4.731041 5.328420 2.508217 5.018642 8.752677 7.474875 0.000000 2.925241 5.109020 8.147888 4.747150 5.249446 3.460122 5.432340 6.054443 3.918910 2.185229 6.358200 6.900565 7.029051 3.447070 1.094120 2.177461 4.921223 5.596067 6.284545 5.015477 2.515120 6.792274 7.680267 4.345876 0.000000 8.266408 0.988869 4.918673 3.835429 3.252743 4.570367 1.994420 4.407792 5.976800 4.255146 2.519897 4.696535 3.923720 6.910253 5.471269 6.673006 3.359209 4.753611 5.369574 6.510227 3.305670 2.346431 5.771654 7.970947 5.664506 0.000000 10.421713 4.930498 0.989113 6.244020 4.735065 7.010544 3.943079 4.415722 8.027877 7.048528 2.540396 3.245979 1.990720 8.950072 8.073337 8.948773 6.557604 6.783437 5.371492 8.284976 6.499345 2.382274 3.573135 9.809373 8.361202 4.714455 0.000000 C13H11ClO2 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 0 223.59089999999992 AuxInfo=1/0/N:9,10,8,14,15,12,4,11,6,5,16,13,7,1,3,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s5;s6;s6;s7;s8;s3s11s12;s9;s10;s1s14s15;s4;s4;s8;s9;s10;s11;s12;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0183847 0.1916327 0.1884920 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= 7503 NPrTT= 38043 LenC2= 6643 LenP2D= 22117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.90D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1111.28261858159 -1111.34053064327 -0.057912061679 -1111.51595590253 -0.175425259255 -1111.52839103296 -0.012435130437 -1111.55366413277 -0.025273099805 -1111.55506259228 -0.001398459516 -1111.55517054608 -0.000107953792 -1111.55518841760 -0.000017871523 -1111.55519039005 -0.000001972449 -1111.55515497841 0.000035411644 -1111.55515509714 -0.000000118738 -1111.55515509497 0.000000002174 -1111.55515521991 -0.000000124940 -1111.55515522448 -0.000000004571 -1111.55515522494 -0.000000000459 -1111.55515522496 -0.000000000020 -1111.55515522495 0.000000000011 -1111.55515522 17 1.107016894710e+03 -4.756506203271e+03 1.465668524741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121552. 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= 18145 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= 9.37D-15 1.19D-09 XBig12= 3.48D+02 7.96D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 7.29D+01 1.26D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 4.57D-01 1.16D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 4.62D-04 3.20D-03. 64 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 9.70D-08 2.01D-05. 10 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.78D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 3.75D-15 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.948 6.988 134.853 -7.654 -17.944 119.828 334.924 15.761 286.254 -22.122 -49.803 234.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460.400S Sun Dec 3 12:38:03 2017 -100.69535 -18.80549 -18.80014 -9.97841 -9.97763 -9.96105 -9.92027 -9.91951 -9.91630 -9.91595 -9.91513 -9.91289 -9.91227 -9.90810 -9.90603 -9.90443 -9.17438 -7.00006 -6.98644 -6.98616 -0.98162 -0.97735 -0.80344 -0.78521 -0.75860 -0.71383 -0.68439 -0.68343 -0.66981 -0.61339 -0.58770 -0.55777 -0.54733 -0.52358 -0.50690 -0.49023 -0.45731 -0.43982 -0.42305 -0.41676 -0.41007 -0.39325 -0.38537 -0.38127 -0.36498 -0.35509 -0.35311 -0.34420 -0.33737 -0.32908 -0.32237 -0.31487 -0.30701 -0.30306 -0.27722 -0.27155 -0.26184 -0.23296 -0.22021 -0.21134 -0.19260 -0.04729 -0.04163 -0.03941 -0.02385 -0.00850 0.01456 0.02776 0.06955 0.08599 0.09414 0.10540 0.11309 0.13056 0.14395 0.14735 0.15280 0.15449 0.15898 0.16461 0.17388 0.17686 0.19274 0.20121 0.21420 0.22514 0.22728 0.25260 0.25604 0.27626 0.28632 0.29835 0.30086 0.31706 0.31950 0.32374 0.32678 0.33465 0.34398 0.34860 0.35547 0.35883 0.36125 0.37356 0.38003 0.38203 0.39203 0.39725 0.40315 0.40368 0.41227 0.41496 0.42828 0.43272 0.43606 0.45538 0.46747 0.48552 0.49686 0.50029 0.51796 0.52690 0.53500 0.54618 0.57018 0.59014 0.61558 0.62681 0.63509 0.64312 0.66263 0.67806 0.68910 0.69155 0.69687 0.70524 0.72158 0.73825 0.74898 0.76617 0.77721 0.80391 0.84899 0.85468 0.88802 0.89462 0.92108 0.92991 0.95345 0.96614 0.98301 0.99150 1.01663 1.03753 1.05418 1.06507 1.07209 1.11926 1.12630 1.14915 1.18727 1.20460 1.25281 1.26464 1.34969 1.42117 1.43042 1.46361 1.70065 1.74755 5.88220 5.91315 5.91778 8.80656 22.24219 22.34671 22.51252 22.53153 22.56831 22.57683 22.62503 22.66097 22.66612 22.68702 22.69769 22.76435 22.78858 41.50108 41.52581 217.70719 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 C C C C C C C C C C C C C H H H H H H H H H H H -0.070446 -0.454642 -0.431517 -0.708920 0.374050 0.518279 0.177042 -0.330137 -0.432761 -0.361889 -0.562960 -0.381831 0.317805 -0.205729 -0.212944 -0.106369 0.251859 0.214929 0.235031 0.230702 0.263517 0.212249 0.252380 0.252011 0.250234 0.357476 0.352580 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 Cl O O C C C C C C C C C C C C C -0.070446 -0.097167 -0.078937 -0.242133 0.374050 0.518279 0.177042 -0.095105 -0.202059 -0.098372 -0.350711 -0.129451 0.317805 0.046283 0.037290 -0.106369 0.00000 1.51123573e+00 9.00537846e-01 -6.48519752e-02 2.05948277e+02 6.98817587e+00 1.34853043e+02 -7.65397482e+00 -1.79443189e+01 1.19828030e+02 -4.3691 -0.0013 0.0009 0.0011 6.7119 8.2498 19.1142 27.3689 41.5945 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 16.9726 27.2071 41.5213 96.8304 140.5709 185.3322 219.8069 274.7313 288.3331 304.9381 322.9622 328.0376 338.5907 366.2963 396.6185 408.7433 440.3896 463.1362 483.6444 529.8979 548.4994 599.5996 626.7097 631.0259 700.3265 709.4505 726.9345 769.5825 791.5075 802.5739 818.7546 831.5126 850.6110 915.8006 947.4084 950.9298 957.7866 970.8046 1000.0704 1068.5871 1071.7961 1101.8012 1126.7095 1150.6343 1172.0454 1180.6443 1184.5889 1196.5514 1216.1422 1291.7787 1296.5815 1306.0730 1313.4710 1376.4048 1395.0944 1402.6999 1426.4559 1467.8004 1477.9767 1517.3481 1587.5304 1598.7158 1607.1024 1632.0084 3002.9208 3060.2455 3099.1969 3126.2189 3132.0815 3143.3648 3166.1508 3169.6233 3179.8263 3584.5159 3585.9707 4.1158 7.6809 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