Gaussian 09 GINC-KIMIK2069 CBGUSER 000279225 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.5331609999999 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,13.4/rA:23ClP4O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s2;s1s5s6;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17132.inp" -scrdir="/scratch/" chk=000279225.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 31 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 8 3 4 6 7 5 14 15 8 16 17 8 18 9 10 11 19 12 20 13 21 13 22 23 1.7292 1.4953 1.9031 1.8597 1.8458 1.5266 1.1055 1.1007 1.5067 1.1135 1.1117 1.3234 1.0749 1.3934 1.3942 1.4016 1.0971 1.3992 1.0915 1.3976 1.0886 1.4005 1.0881 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 5 5 14 4 4 4 8 8 16 2 2 8 2 2 9 1 1 5 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 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 4 6 7 6 7 7 5 14 15 14 15 15 8 16 17 16 17 17 8 18 18 9 10 10 5 6 6 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 116.2879 118.5094 114.1337 94.7148 105.518 105.2686 105.0743 109.1594 111.2759 112.2654 112.8422 106.2674 110.4441 110.7018 111.0887 109.6246 109.9878 104.8542 107.3033 122.062 130.6107 117.0624 121.4825 121.4546 114.3836 123.1652 122.4503 119.1757 121.3814 119.4426 119.1731 121.7307 119.0954 119.9331 119.9219 120.1448 119.9664 120.099 119.9343 120.2959 119.9165 119.7875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 7 7 7 3 3 4 4 7 7 3 3 4 4 6 6 2 2 2 14 14 14 15 15 15 4 4 16 16 17 17 2 2 18 18 2 2 10 10 2 2 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 14 15 5 14 15 5 14 15 8 18 8 18 8 18 9 10 9 10 9 10 8 16 17 8 16 17 8 16 17 1 6 1 6 1 6 1 5 1 5 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 125.8177 5.2212 -111.7493 0.7246 -119.8719 123.1576 -106.5611 132.8424 15.872 -123.5025 54.8891 -0.1007 178.2908 107.4041 -74.2044 4.4712 -175.2634 -124.436 55.8294 136.1118 -43.6227 -1.1158 -122.7199 121.2105 117.4098 -4.1942 -120.2639 -122.5301 115.8659 -0.2038 -179.0582 1.2627 -56.8192 123.5017 57.9718 -121.7073 179.7003 -0.6489 1.4959 -178.8532 179.8569 -0.3459 -0.4085 179.3887 -179.9041 0.4255 0.373 -179.2974 0.1862 -179.9689 -179.615 0.2299 -0.1153 -179.9191 179.5639 -0.2399 0.0631 179.933 -179.7815 0.0884 -0.0989 -179.969 179.7053 -0.1648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 5671 NPrTT= 27796 LenC2= 5205 LenP2D= 17177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.84D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00555 0.00979 0.01294 0.01533 0.01970 0.02088 0.02094 0.02105 0.02107 0.02113 0.02130 0.02159 0.02186 0.03214 0.03560 0.05013 0.05191 0.05658 0.06101 0.07528 0.08516 0.09171 0.09390 0.11010 0.12741 0.15115 0.15994 0.16000 0.16007 0.16009 0.16037 0.18935 0.20823 0.21940 0.22006 0.22008 0.22869 0.23513 0.24007 0.24999 0.25469 0.28906 0.30404 0.30853 0.32362 0.32507 0.33152 0.33715 0.34020 0.34675 0.34860 0.34996 0.35137 0.37312 0.41638 0.42135 0.45700 0.45934 0.46453 0.48623 0.54385 0.64089 RFO step: Lambda=-3.00183574D-08. 1 2 3 0.00193814 0.00000316 0.00000000 0.00000324 0.00000208 0.00000208 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.44457 3.05313 3.61753 3.52216 3.53639 2.94057 2.08210 2.08069 2.87055 2.08916 2.08990 2.55240 2.06140 2.67176 2.67244 2.67080 2.07187 2.67106 2.07369 2.67326 2.07004 2.67431 2.07024 2.07080 2.03790 2.06400 1.94178 1.61397 1.90004 1.87701 1.88003 1.85400 1.90563 1.95827 1.96211 1.90004 1.89601 1.94934 1.94409 1.90483 1.90782 1.86110 1.92312 2.15119 2.20776 2.04167 2.13409 2.10743 2.02239 2.15009 2.11064 2.08523 2.07289 2.12505 2.08647 2.10399 2.09262 2.09593 2.09194 2.09531 2.09420 2.09349 2.09549 2.09709 2.09386 2.09222 2.11789 0.01644 -2.02988 -0.03830 -2.13976 2.09711 -1.94925 2.23249 0.18617 -2.09959 0.99420 0.03563 3.12942 1.96729 -1.22211 0.06921 -3.07284 -2.20066 0.94046 2.35522 -0.78684 0.03204 -2.06983 2.13436 2.06649 -0.03538 -2.11438 -2.06814 2.11317 0.03418 -3.13649 -0.00668 -1.00727 2.12254 1.02207 -2.13130 3.10549 -0.02344 0.01363 -3.11530 3.13528 -0.01129 -0.00586 3.13076 -3.13383 0.02299 0.00728 -3.11909 0.00031 3.14009 -3.13615 0.00363 -0.00316 -3.13931 3.12331 -0.01284 0.00375 3.14056 -3.13602 0.00079 -0.00232 -3.13913 3.13383 -0.00299 0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00019 0.00027 -0.00005 0.00000 -0.00009 -0.00004 0.00001 -0.00006 0.00002 -0.00004 -0.00008 -0.00005 -0.00007 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00050 -0.00002 -0.00004 0.00000 -0.00054 0.00004 -0.00017 0.00071 -0.00068 0.00020 0.00000 -0.00005 -0.00002 -0.00002 0.00004 -0.00019 0.00013 0.00005 -0.00013 0.00009 0.00003 0.00006 -0.00008 0.00002 -0.00014 0.00000 0.00014 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00270 -0.00323 -0.00321 -0.00287 -0.00340 -0.00338 -0.00283 -0.00336 -0.00334 0.00099 0.00073 0.00159 0.00132 0.00103 0.00076 -0.00024 -0.00024 -0.00044 -0.00045 -0.00026 -0.00027 0.00335 0.00361 0.00353 0.00422 0.00448 0.00440 0.00431 0.00457 0.00448 -0.00221 -0.00253 -0.00236 -0.00268 -0.00233 -0.00265 -0.00007 0.00028 0.00021 0.00055 0.00003 0.00007 0.00003 0.00007 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00005 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00005 0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00019 -0.00011 0.00001 -0.00002 -0.00016 0.00007 0.00002 0.00005 -0.00002 -0.00001 -0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00027 -0.00030 -0.00033 -0.00020 -0.00023 -0.00026 -0.00024 -0.00027 -0.00030 0.00002 -0.00019 0.00019 -0.00002 0.00003 -0.00019 -0.00035 -0.00028 -0.00048 -0.00042 -0.00042 -0.00036 0.00016 0.00017 0.00021 0.00023 0.00023 0.00028 0.00020 0.00021 0.00025 0.00004 -0.00002 0.00003 -0.00004 0.00003 -0.00004 -0.00020 -0.00014 0.00002 0.00009 -0.00008 -0.00007 -0.00014 -0.00013 0.00006 0.00004 0.00013 0.00010 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00002 -0.00004 0.00010 -0.00002 0.00012 0.00000 -0.00011 0.00001 -0.00005 0.00007 0.00010 0.00014 0.00023 0.00001 0.00000 -0.00007 -0.00006 0.00002 -0.00009 0.00000 -0.00001 -0.00007 -0.00005 -0.00006 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00069 -0.00013 -0.00003 -0.00001 -0.00070 0.00012 -0.00013 0.00075 -0.00071 0.00019 -0.00005 -0.00004 -0.00001 -0.00004 0.00003 -0.00019 0.00017 0.00003 -0.00012 0.00006 0.00003 0.00004 -0.00006 0.00002 -0.00009 -0.00004 0.00013 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00297 -0.00353 -0.00353 -0.00307 -0.00363 -0.00364 -0.00307 -0.00363 -0.00364 0.00102 0.00053 0.00178 0.00130 0.00106 0.00057 -0.00059 -0.00053 -0.00092 -0.00086 -0.00069 -0.00063 0.00351 0.00378 0.00374 0.00445 0.00472 0.00468 0.00451 0.00477 0.00473 -0.00217 -0.00255 -0.00234 -0.00272 -0.00231 -0.00269 -0.00027 0.00014 0.00023 0.00064 -0.00005 0.00000 -0.00010 -0.00005 0.00003 0.00001 0.00009 0.00007 0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00006 -0.00001 0.00007 0.00000 -0.00007 0.00000 -0.00004 0.00003 3.44467 3.05327 3.61776 3.52217 3.53639 2.94050 2.08205 2.08071 2.87046 2.08916 2.08989 2.55232 2.06136 2.67170 2.67244 2.67080 2.07188 2.67103 2.07368 2.67322 2.07003 2.67430 2.07023 2.07079 2.03859 2.06387 1.94175 1.61396 1.89935 1.87713 1.87989 1.85476 1.90493 1.95846 1.96206 1.90000 1.89600 1.94930 1.94413 1.90464 1.90799 1.86113 1.92300 2.15125 2.20779 2.04172 2.13402 2.10745 2.02230 2.15005 2.11077 2.08522 2.07293 2.12503 2.08646 2.10404 2.09258 2.09593 2.09194 2.09532 2.09419 2.09351 2.09547 2.09710 2.09387 2.09221 2.11492 0.01291 -2.03341 -0.04138 -2.14339 2.09348 -1.95232 2.22885 0.18253 -2.09857 0.99473 0.03741 3.13072 1.96835 -1.22153 0.06862 -3.07337 -2.20158 0.93960 2.35453 -0.78747 0.03555 -2.06606 2.13809 2.07094 -0.03067 -2.10970 -2.06363 2.11795 0.03891 -3.13865 -0.00923 -1.00961 2.11982 1.01977 -2.13399 3.10522 -0.02330 0.01386 -3.11466 3.13523 -0.01129 -0.00596 3.13071 -3.13380 0.02300 0.00737 -3.11901 0.00033 3.14011 -3.13618 0.00359 -0.00316 -3.13935 3.12333 -0.01286 0.00382 3.14056 -3.13595 0.00079 -0.00239 -3.13913 3.13379 -0.00295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.009978 0.001938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.902777e-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 1 2 2 2 2 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 8 3 4 6 7 5 14 15 8 16 17 8 18 9 10 11 19 12 20 13 21 13 22 23 1.8228 1.6156 1.9143 1.8638 1.8714 1.5561 1.1018 1.1011 1.519 1.1055 1.1059 1.3507 1.0908 1.4138 1.4142 1.4133 1.0964 1.4135 1.0973 1.4146 1.0954 1.4152 1.0955 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 2 2 2 5 5 14 4 4 4 8 8 16 2 2 8 2 2 9 1 1 5 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 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 4 6 7 6 7 7 5 14 15 14 15 15 8 16 17 16 17 17 8 18 18 9 10 10 5 6 6 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 116.763 118.2583 111.2561 92.4738 108.8645 107.5449 107.7176 106.2265 109.1847 112.2006 112.4206 108.864 108.6336 111.689 111.3883 109.1386 109.3098 106.6329 110.1866 123.2542 126.4953 116.9793 122.2741 120.7466 115.8742 123.1911 120.931 119.4747 118.7681 121.7566 119.546 120.5499 119.8983 120.088 119.8596 120.0523 119.9888 119.948 120.0625 120.1546 119.9692 119.8756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 6 7 7 7 3 3 4 4 7 7 3 3 4 4 6 6 2 2 2 14 14 14 15 15 15 4 4 16 16 17 17 2 2 18 18 2 2 10 10 2 2 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 14 15 5 14 15 5 14 15 8 18 8 18 8 18 9 10 9 10 9 10 8 16 17 8 16 17 8 16 17 1 6 1 6 1 6 1 5 1 5 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 121.3461 0.9417 -116.3034 -2.1947 -122.5991 120.1558 -111.6836 127.912 10.6669 -120.2974 56.9636 2.0415 179.3025 112.7175 -70.0216 3.9655 -176.061 -126.0888 53.8846 134.9442 -45.0823 1.8357 -118.5927 122.2895 118.4012 -2.0273 -121.145 -118.4957 121.0759 1.9581 -179.7075 -0.3825 -57.7123 121.6126 58.5603 -122.1147 177.9314 -1.3428 0.7807 -178.4935 179.6384 -0.6468 -0.3355 179.3793 -179.5552 1.3171 0.4173 -178.7104 0.0177 179.9138 -179.6883 0.2078 -0.1809 -179.8693 178.9525 -0.7358 0.215 179.9411 -179.6809 0.0452 -0.1327 -179.8591 179.5553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.5331609999999 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,13.4/rA:23ClP4O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s2;s1s5s6;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.284243 0.000000 5.355706 1.495344 0.000000 4.076283 1.903050 2.894527 0.000000 2.722449 2.731926 3.880610 1.526647 0.000000 2.691739 1.859702 2.889498 2.768013 2.482189 0.000000 5.238738 1.845783 2.810690 2.984637 3.825778 2.945051 0.000000 1.729245 2.583378 3.736207 2.491523 1.506700 1.323384 3.690150 0.000000 6.560042 2.772860 3.095268 4.050771 5.104550 4.096931 1.393408 4.989769 0.000000 5.033690 2.835207 4.081133 3.439760 3.894103 3.306018 1.394167 3.754366 2.431608 0.000000 7.535505 4.090013 4.493649 5.193500 6.179939 5.228529 2.410466 6.071682 1.401634 2.804424 0.000000 6.252513 4.130236 5.218499 4.731379 5.224782 4.633690 2.408976 5.104872 2.803518 1.399187 2.426832 0.000000 7.401243 4.623255 5.382301 5.469915 6.226807 5.444670 2.778309 6.116310 2.423406 2.424178 1.397617 1.400486 0.000000 4.732618 2.494904 2.945064 1.105464 2.198089 3.507655 3.794076 3.237175 4.641452 4.444065 5.851147 5.694253 6.294882 0.000000 4.771790 2.520543 3.557790 1.100657 2.201516 3.548935 2.919749 3.273160 3.910523 3.147318 4.847895 4.255884 4.987829 1.764983 0.000000 2.916231 3.516239 4.390510 2.184577 1.113493 3.217476 4.837333 2.153357 6.051993 4.999432 7.191040 6.330454 7.306608 2.340423 2.923461 0.000000 2.930873 3.505992 4.798805 2.188130 1.111716 3.210666 4.160013 2.156658 5.488199 3.865050 6.379927 5.052975 6.195031 2.948484 2.354039 1.763653 0.000000 3.035616 2.595439 3.326343 3.817357 3.517760 1.074931 3.409217 2.181453 4.383461 3.758689 5.432103 4.940319 5.662956 4.513421 4.568185 4.184432 4.186530 0.000000 6.998318 2.892220 2.647643 4.296055 5.474928 4.393406 2.176499 5.368909 1.097056 3.430322 2.163284 3.900515 3.413865 4.657023 4.309239 6.301518 6.026969 4.638494 0.000000 4.174102 3.002418 4.436090 3.212661 3.250985 2.979307 2.176145 3.094253 3.427265 1.091470 3.895758 2.152732 3.407334 4.305566 2.996100 4.358920 3.041440 3.529446 4.342488 0.000000 8.557157 4.933950 5.080320 6.091017 7.167835 6.159705 3.398706 7.067045 2.161461 3.893040 1.088619 3.413487 2.160220 6.641881 5.747466 8.144473 7.413026 6.301377 2.483949 4.984355 0.000000 6.468810 4.995629 6.192064 5.384141 5.662983 5.248852 3.398204 5.548523 3.891615 2.160725 3.411127 1.088110 2.160139 6.398389 4.846672 6.761225 5.295661 5.538207 4.988588 2.475649 4.309861 0.000000 8.348952 5.713061 6.438600 6.509513 7.242131 6.487197 3.868198 7.137987 3.411072 3.410420 2.158841 2.160042 1.089890 7.330471 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160 161 162 163 164 165 166 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 -100.72006 -76.42865 -18.70672 -9.98331 -9.93620 -9.92263 -9.92071 -9.91892 -9.91853 -9.91787 -9.91716 -9.91648 -9.91582 -9.20111 -7.02620 -7.01343 -7.01232 -6.40909 -4.62594 -4.62370 -4.62335 -0.90368 -0.84127 -0.79873 -0.75796 -0.70034 -0.69371 -0.68534 -0.62286 -0.56783 -0.56195 -0.52030 -0.50444 -0.48240 -0.44997 -0.44114 -0.42083 -0.41488 -0.39627 -0.38967 -0.37269 -0.37019 -0.36755 -0.35953 -0.33775 -0.32218 -0.32164 -0.31232 -0.30248 -0.28249 -0.25008 -0.24326 -0.24052 -0.21879 -0.21606 -0.06231 -0.05475 -0.04507 0.00472 0.04215 0.04595 0.06028 0.06466 0.08448 0.09811 0.11077 0.11285 0.12350 0.12978 0.13673 0.14331 0.15669 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74382 1.22404 0.97440 1.01011 1.08900 0.92492 1.79410 1.79329 1.80137 0.22781 0.22766 0.22713 0.81578 0.80774 0.90943 0.77081 0.73850 0.91214 0.74220 1.22735 0.95367 1.02682 0.99152 0.43533 1.83212 1.83159 1.83308 0.16434 0.16496 0.16449 0.60686 0.58802 0.59933 0.34634 0.29973 0.18734 1.13252 0.85919 0.95147 1.00762 1.20294 1.12298 1.07057 0.47599 0.43787 0.37953 1.17420 0.81424 0.70453 0.76401 0.90262 0.90783 0.89336 0.19427 0.20385 0.17569 1.17425 0.81424 0.72538 0.60549 0.91941 0.85824 0.90583 0.18219 0.05594 0.14907 1.17430 0.81406 0.73576 0.62783 0.85236 0.90370 0.90174 0.13721 0.19840 0.14045 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167.5613 -179.7394 -665.1870 -626.3480 -251.2094 -42.8116 66.2176 40.8896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.5331609999999 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,13.4/rA:23ClP4O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s2;s1s5s6;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.435178 0.000000 5.552981 1.615646 0.000000 4.195957 1.914315 3.010041 0.000000 2.836662 2.810528 4.025987 1.556083 0.000000 2.800429 1.863847 2.989253 2.728834 2.498185 0.000000 5.504410 1.871375 2.881771 3.079489 4.028708 3.013118 0.000000 1.822787 2.652483 3.876941 2.497866 1.519028 1.350670 3.861812 0.000000 6.815871 2.810984 3.109712 4.167220 5.308616 4.166867 1.413836 5.156608 0.000000 5.400122 2.885876 4.196161 3.562434 4.172430 3.428248 1.414193 4.002923 2.458306 0.000000 7.846017 4.141274 4.515486 5.335798 6.430255 5.326540 2.441889 6.279565 1.413327 2.832291 0.000000 6.657122 4.193056 5.321187 4.879323 5.532108 4.773432 2.443204 5.375759 2.834069 1.413466 2.452592 0.000000 7.778238 4.688363 5.449323 5.628428 6.523351 5.575328 2.818193 6.370910 2.450166 2.449541 1.414627 1.415181 0.000000 4.861084 2.461167 2.974770 1.101802 2.220588 3.465756 3.814552 3.248061 4.665930 4.509528 5.899856 5.777176 6.371138 0.000000 4.867002 2.502439 3.676127 1.101053 2.222757 3.471005 2.983171 3.250256 4.037079 3.201044 5.002196 4.356966 5.133392 1.791859 0.000000 3.019381 3.558349 4.468864 2.217012 1.105534 3.214985 4.999248 2.151931 6.202944 5.256474 7.393536 6.621641 7.572359 2.381257 2.976062 0.000000 3.029333 3.585177 4.957256 2.213519 1.105929 3.220018 4.402985 2.154427 5.748401 4.199269 6.705330 5.439560 6.575079 2.971823 2.379633 1.773477 0.000000 3.066698 2.625581 3.443114 3.801864 3.532864 1.090848 3.472934 2.183314 4.455187 3.858612 5.525190 5.059018 5.779755 4.495853 4.509642 4.175901 4.190577 0.000000 7.152474 2.878595 2.570488 4.353417 5.588671 4.393416 2.166342 5.447378 1.096389 3.440407 2.197877 3.930101 3.455010 4.620798 4.402747 6.350788 6.194211 4.653988 0.000000 4.569256 3.038917 4.566795 3.310097 3.534476 3.097159 2.186712 3.354927 3.453603 1.097349 3.929526 2.179071 3.443286 4.374089 2.986996 4.639958 3.378584 3.614997 4.344062 0.000000 8.853764 4.987346 5.077400 6.236800 7.411199 6.253034 3.435371 7.265876 2.176933 3.927702 1.095417 3.444936 2.180175 6.688585 5.921413 8.333321 7.736289 6.392800 2.535816 5.024911 0.000000 6.914107 5.063612 6.311604 5.534930 5.989728 5.402706 3.437143 5.840351 3.929581 2.178097 3.445014 1.095524 2.180873 6.496650 4.935931 7.089771 5.709098 5.666485 5.025588 2.507383 4.349602 0.000000 8.748068 5.784041 6.504056 6.678369 7.555037 6.627741 3.914015 7.406635 3.442438 3.441487 2.179618 2.179110 1.095823 7.416818 6.117966 8.614413 7.536073 6.781555 4.364011 4.346769 2.510603 2.509831 0.000000 1.1511103 0.3448939 0.2999454 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 27796 LenC2= 5166 LenP2D= 16944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.07D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1262.33225527870 -1261.91795679515 0.414298483543 -1262.47637020409 -0.558413408936 -1262.67020937752 -0.193839173427 -1262.72636158842 -0.056152210900 -1262.74661005429 -0.020248465876 -1262.74954377736 -0.002933723065 -1262.74991379783 -0.000370020469 -1262.74993263126 -0.000018833435 -1262.74993885825 -0.000006226987 -1262.74989454444 0.000044313810 -1262.74989458891 -0.000000044468 -1262.74989467541 -0.000000086499 -1262.74989487695 -0.000000201542 -1262.74989489541 -0.000000018466 -1262.74989489612 -0.000000000701 -1262.74989489626 -0.000000000144 -1262.74989489627 -0.000000000010 -1262.74989489626 0.000000000010 -1262.74989490 19 1.259042741246e+03 -4.889919117643e+03 1.412408091005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79936607e-01 -4.45806676e-01 -1.51979192e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 15 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.028904222 -0.031467749 -0.012252957 -0.007239809 -0.053555491 -0.088875009 0.005624874 0.065902849 0.100527092 -0.003053720 0.007731106 0.001066481 0.011456121 0.005629511 -0.016780043 -0.019763371 0.018383216 0.013114161 0.011529417 0.003926518 0.006204513 0.001464004 0.011982158 -0.013286602 -0.008453201 0.008141077 0.011662130 0.000906991 -0.006195033 -0.009269608 -0.005416271 0.003924488 0.005849177 -0.001661325 -0.005353641 -0.007052632 -0.010747259 -0.003501255 -0.003074332 -0.000540943 -0.003049056 0.004596141 -0.002609975 -0.003149827 0.001655134 -0.002289456 -0.004191337 0.001381028 0.000557442 -0.001906080 0.003446235 0.001734683 -0.009091324 0.005330413 0.004095114 -0.000678875 -0.001396210 0.003949904 -0.000717085 -0.000663279 -0.003585166 0.001564822 0.002528117 -0.000976759 -0.003154792 -0.003895222 -0.003885516 -0.001174199 -0.000814730 0.100527092 0.020921413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1262.77191715445 -1262.77202549727 -0.000108342818 -1262.77202488054 0.000000616727 -1262.77214800884 -0.000123128295 -1262.77214793604 0.000000072796 -1262.77214808791 -0.000000151867 -1262.77214828529 -0.000000197384 -1262.77214830691 -0.000000021620 -1262.77214830730 -0.000000000386 -1262.77214830735 -0.000000000055 -1262.77214830738 -0.000000000025 -1262.77214831 11 1.258085599878e+03 -4.841645627789e+03 1.388859310675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 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 -100.719723 -76.436155 -18.713931 -9.993219 -9.942674 -9.931351 -9.929098 -9.928570 -9.927574 -9.924589 -9.924089 -9.921741 -9.920949 -9.198616 -7.024260 -7.010996 -7.010155 -6.411481 -4.627809 -4.626974 -4.626582 -0.855940 -0.817875 -0.792031 -0.752742 -0.697901 -0.691282 -0.681453 -0.630832 -0.567930 -0.561229 -0.521609 -0.501209 -0.479370 -0.448202 -0.443930 -0.418005 -0.415620 -0.392531 -0.389400 -0.372706 -0.364368 -0.361696 -0.359070 -0.334463 -0.323940 -0.321133 -0.314031 -0.301834 -0.281930 -0.250581 -0.243316 -0.242053 -0.207852 -0.205419 -0.069394 -0.063273 -0.052630 -0.033870 0.020131 0.039682 0.048446 0.053283 0.078933 0.090722 0.106131 0.107263 0.117444 0.123125 0.131194 0.139932 0.145598 0.161050 0.188994 0.193947 0.203519 0.218274 0.232676 0.236892 0.245169 0.248184 0.259395 0.270769 0.281280 0.285655 0.289093 0.304381 0.325075 0.342142 0.343333 0.343448 0.355662 0.360990 0.372205 0.376661 0.380983 0.391007 0.401492 0.405064 0.406134 0.420611 0.429956 0.451762 0.461579 0.468114 0.475421 0.498902 0.515766 0.576152 0.584831 0.597428 0.602612 0.611814 0.618024 0.655728 0.671773 0.682391 0.695735 0.716936 0.725343 0.769776 0.799140 0.805750 0.819674 0.842295 0.896250 0.904109 0.928533 0.944084 0.956380 0.985754 0.995083 1.013653 1.040832 1.087360 1.098918 1.112374 1.157245 1.166269 1.227069 1.262986 1.290281 1.327663 1.470927 1.576845 4.741813 4.754200 4.842584 5.863840 5.884465 5.891145 6.403983 8.767943 22.293855 22.339617 22.533046 22.537937 22.545693 22.621038 22.629274 22.650584 22.670164 22.759422 41.529884 166.800626 217.662196 137.016904 106.131854 29.119873 15.957697 15.957464 15.954214 15.955184 15.953091 15.955622 15.955975 15.956251 15.955933 15.954984 21.398206 20.479309 20.497264 20.497970 15.600698 14.662993 14.669115 14.669197 2.557022 2.207746 1.533923 2.206358 1.657108 1.619782 1.671742 1.784107 1.569321 1.469842 1.661145 1.403197 1.122186 1.629283 0.965347 1.411997 1.389942 1.362207 1.187188 1.378773 1.463056 1.283549 1.384496 1.194533 1.745642 1.537926 1.626730 2.047203 2.364394 1.519192 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57.391585 57.401023 57.381731 105.847924 431.590095 561.886619 1.258085599878D+03 PT1290.300S 2018-03-23T00:27:45.000+01:00 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 Cl P O C C C C C C C C C C H H H H H H H H H H 0.007950 1.004920 -0.640671 -0.734597 -0.390027 -0.485799 -0.139978 -0.015174 -0.328212 -0.249451 -0.209425 -0.234194 -0.229731 0.298258 0.274232 0.262977 0.249937 0.305735 0.289163 0.249143 0.240228 0.237808 0.236907 0.00000 -9.93135 -9.92910 -9.92857 -9.92757 -9.92459 -9.92409 -9.92174 -9.92095 -9.19862 -7.02426 -7.01100 -7.01016 -6.41148 -4.62781 -4.62697 -4.62658 -0.85594 -0.81787 -0.79203 -0.75274 -0.69790 -0.69128 -0.68145 -0.63083 -0.56793 -0.56123 -0.52161 -0.50121 -0.47937 -0.44820 -0.44393 -0.41801 -0.41562 -0.39253 -0.38940 -0.37271 -0.36437 -0.36170 -0.35907 -0.33446 -0.32394 -0.32113 -0.31403 -0.30183 -0.28193 -0.25058 -0.24332 -0.24205 -0.20785 -0.20542 -0.06939 -0.06327 -0.05263 -0.03387 0.02013 0.03968 0.04845 0.05328 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-0.00297 0.04334 -0.66882 -0.19491 0.60709 0.05258 -0.91239 0.30441 0.43903 0.08744 0.00801 -0.08485 0.08787 0.04144 0.40542 -0.55859 -1.36674 1.92409 -1.14924 0.37303 0.79328 -0.23222 0.40134 0.05336 0.21558 0.10257 -0.62083 -0.22644 0.34229 -0.70810 0.37069 0.07082 -0.49260 -0.09697 -1.16420 -0.08153 3.27357 -0.53040 -0.18905 1.67716 -0.34472 0.11196 0.37793 -0.47207 0.14269 -0.05138 0.14206 -0.64351 -0.14322 -0.18839 -0.01185 -0.69096 -0.08878 0.23044 0.76010 -0.34302 -0.72480 0.15731 0.10645 0.24488 -0.70013 -1.13329 -2.42695 0.47474 -0.00801 2.28429 2.20670 -0.62346 0.01831 -2.29334 0.06940 0.00444 0.02123 -0.00544 0.00860 -0.00101 0.00595 -0.07334 0.01347 -0.08266 0.01714 -0.13145 -0.03569 0.01644 -0.00051 0.03866 -0.00886 -0.00765 -0.03807 0.01010 -0.01386 0.00221 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74384 1.22401 0.97469 1.01048 1.09058 0.92878 1.79255 1.79286 1.80187 0.22826 0.22811 0.22743 0.79166 0.79694 0.91160 0.77310 0.77123 0.94417 0.74222 1.22733 0.95410 1.02657 0.99523 0.46586 1.83120 1.83044 1.83141 0.16467 0.16515 0.16434 0.59053 0.57468 0.59140 0.34500 0.31423 0.20657 1.13272 0.85908 0.96258 1.01495 1.21108 1.09490 1.00251 0.50040 0.45803 0.39854 1.17425 0.81423 0.70631 0.77206 0.88689 0.91197 0.88602 0.18033 0.21294 0.18524 1.17427 0.81425 0.72744 0.62112 0.91207 0.85149 0.90897 0.16643 0.06344 0.15244 1.17437 0.81409 0.73941 0.63345 0.84864 0.89482 0.88335 0.12524 0.21116 0.15667 1.17439 0.81402 0.73469 0.61452 0.88632 0.83927 0.87546 0.00514 0.14961 0.05326 1.17467 0.81396 0.76818 0.52416 0.78810 0.80353 0.88941 0.07911 0.04484 0.09160 1.17442 0.81404 0.75630 0.55847 0.90645 0.81772 0.87747 -0.03659 0.22462 0.21427 1.17440 0.81406 0.75361 0.53792 0.92801 0.81644 0.86223 0.06546 0.15738 0.14780 1.17443 0.81415 0.75704 0.52073 0.92547 0.81168 0.86400 0.06792 0.15482 0.11712 1.17442 0.81415 0.75693 0.51854 0.90731 0.82287 0.87164 -0.02937 0.21144 0.17307 1.17444 0.81416 0.75865 0.52963 0.93767 0.80652 0.85142 0.13327 0.15037 0.06843 0.50526 0.19107 0.50783 0.21809 0.50750 0.22801 0.50787 0.24147 0.50283 0.20094 0.50753 0.19651 0.51496 0.24200 0.51487 0.24846 0.51520 0.25082 0.51515 0.25076 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 Cl P O C C C C C C C C C C H H H H H H H H H H -0.032164 0.979054 -0.634781 -0.730235 -0.391907 -0.481207 -0.146687 0.022447 -0.307158 -0.257317 -0.207368 -0.220993 -0.224567 0.303666 0.274086 0.264494 0.250658 0.296230 0.295961 0.243041 0.236679 0.233979 0.234091 0.00000 -7.39154537e-01 -4.28943450e-01 -1.64145532e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8787 -1.0903 -4.1722 4.7038 -83.7818 -94.2821 -94.2715 3.6546 -5.8917 -5.9282 6.9967 -3.5036 -3.4930 3.6546 -5.8917 -5.9282 -164.4269 51.5570 -7.1635 -40.3777 29.3726 3.6861 -46.3862 1.0699 -5.5217 -24.7240 -3299.5266 -809.8081 -680.0767 285.5612 178.2699 197.7274 -172.3501 180.3336 -173.5356 -721.0285 -673.6117 -254.4230 -39.7746 73.7653 48.4310 0 -1262.7721483 9.976E-9 1.671E-5 5.2018571,-2.6048731,-2.596984,2.7170686,-4.3803676,-4.4074412 C01 [X(C10H10Cl1O1P1)] -0.7391545 -0.4289435 -1.6414553 @ 0.000005279 -0.000020820 0.000010720 0.000012552 -0.000014352 -0.000023381 -0.000011534 0.000013210 0.000053013 0.000011531 -0.000010310 -0.000030832 0.000010625 -0.000030856 0.000019120 0.000027613 -0.000034218 0.000004532 -0.000020381 0.000021293 -0.000016720 -0.000052125 0.000048193 0.000031193 0.000011224 -0.000001325 -0.000014132 0.000002719 0.000005519 0.000004623 -0.000002062 0.000004847 -0.000013866 0.000005484 0.000001522 0.000001742 0.000004414 0.000015102 -0.000001327 0.000007717 -0.000006436 -0.000023385 -0.000007293 -0.000010699 0.000008381 -0.000000011 -0.000011242 0.000005400 0.000003710 -0.000011101 -0.000001266 -0.000003109 0.000014253 0.000001906 -0.000003832 0.000011166 -0.000005962 -0.000005240 -0.000006196 0.000002453 0.000001065 0.000012358 -0.000010987 -0.000000913 0.000001868 0.000003962 0.000002567 0.000008222 -0.000005188 202.5331609999999 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,13.4/rA:23ClP4O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s2;s1s5s6;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000279225 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10ClOP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.5331609999999 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,13.4/rA:23ClP4O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s2;s1s5s6;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17708.inp" -scrdir="/scratch/" chk=000279225-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 31 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000046 0.057585 0.023384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.374395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.9285923779 166 376 166 55 55 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 23 23 23 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 0 202.5331609999999 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,13.4/rA:23ClP4O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s2;s1s5s6;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.435179 0.000000 5.552980 1.615645 0.000000 4.195957 1.914315 3.010040 0.000000 2.836661 2.810529 4.025986 1.556084 0.000000 2.800429 1.863847 2.989252 2.728834 2.498184 0.000000 5.504410 1.871375 2.881770 3.079489 4.028708 3.013118 0.000000 1.822788 2.652483 3.876940 2.497866 1.519027 1.350669 3.861812 0.000000 6.815871 2.810983 3.109712 4.167219 5.308615 4.166867 1.413836 5.156607 0.000000 5.400122 2.885875 4.196161 3.562434 4.172429 3.428248 1.414194 4.002922 2.458306 0.000000 7.846017 4.141274 4.515486 5.335798 6.430255 5.326540 2.441890 6.279565 1.413327 2.832292 0.000000 6.657122 4.193056 5.321187 4.879322 5.532108 4.773432 2.443205 5.375759 2.834068 1.413466 2.452592 0.000000 7.778239 4.688363 5.449323 5.628428 6.523351 5.575328 2.818194 6.370910 2.450166 2.449542 1.414627 1.415181 0.000000 4.861085 2.461168 2.974770 1.101802 2.220588 3.465756 3.814553 3.248061 4.665931 4.509528 5.899857 5.777177 6.371139 0.000000 4.867002 2.502439 3.676126 1.101053 2.222757 3.471005 2.983171 3.250256 4.037079 3.201044 5.002196 4.356965 5.133392 1.791859 0.000000 3.019381 3.558350 4.468863 2.217012 1.105535 3.214984 4.999248 2.151931 6.202944 5.256474 7.393536 6.621641 7.572359 2.381257 2.976062 0.000000 3.029333 3.585177 4.957256 2.213520 1.105929 3.220017 4.402985 2.154427 5.748400 4.199269 6.705330 5.439560 6.575079 2.971823 2.379633 1.773477 0.000000 3.066698 2.625580 3.443113 3.801863 3.532864 1.090848 3.472934 2.183313 4.455186 3.858612 5.525190 5.059018 5.779755 4.495853 4.509641 4.175901 4.190576 0.000000 7.152475 2.878595 2.570488 4.353416 5.588672 4.393416 2.166342 5.447378 1.096389 3.440407 2.197877 3.930101 3.455010 4.620798 4.402747 6.350788 6.194211 4.653988 0.000000 4.569256 3.038917 4.566794 3.310097 3.534475 3.097158 2.186712 3.354926 3.453603 1.097348 3.929526 2.179072 3.443287 4.374089 2.986995 4.639958 3.378583 3.614996 4.344062 0.000000 8.853765 4.987346 5.077400 6.236800 7.411199 6.253034 3.435371 7.265875 2.176933 3.927702 1.095417 3.444937 2.180176 6.688585 5.921413 8.333321 7.736288 6.392799 2.535815 5.024911 0.000000 6.914107 5.063612 6.311603 5.534930 5.989728 5.402706 3.437144 5.840351 3.929581 2.178098 3.445014 1.095524 2.180873 6.496650 4.935931 7.089771 5.709098 5.666485 5.025588 2.507384 4.349602 0.000000 8.748069 5.784041 6.504056 6.678369 7.555037 6.627741 3.914016 7.406635 3.442438 3.441488 2.179618 2.179110 1.095823 7.416819 6.117967 8.614414 7.536074 6.781555 4.364010 4.346770 2.510603 2.509831 0.000000 C10H10ClOP 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 0 202.5331609999999 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,13.4/rA:23ClP4O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s2;s1s5s6;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1511104 0.3448939 0.2999454 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= 5671 NPrTT= 27796 LenC2= 5166 LenP2D= 16944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.07D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1262.36142082884 -1261.33474934746 1.026671481381 -1262.31934888741 -0.984599539949 -1262.75462807030 -0.435279182891 -1262.75661132408 -0.001983253775 -1262.76956268171 -0.012951357628 -1262.76974721130 -0.000184529594 -1262.77180754901 -0.002060337711 -1262.77185482408 -0.000047275073 -1262.77203080893 -0.000175984849 -1262.77203605953 -0.000005250602 -1262.77212868554 -0.000092626006 -1262.77212879752 -0.000000111978 -1262.77212889476 -0.000000097237 -1262.77212900490 -0.000000110143 -1262.77212902634 -0.000000021438 -1262.77212902714 -0.000000000801 -1262.77212902727 -0.000000000134 -1262.77212902731 -0.000000000035 -1262.77212902730 0.000000000002 -1262.77212903 20 1.258085633550e+03 -4.841645658486e+03 1.388859303531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406210. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.48D-15 1.39D-09 XBig12= 3.35D+02 8.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.48D-15 1.39D-09 XBig12= 6.05D+01 1.24D+00. 69 vectors produced by pass 2 Test12= 8.48D-15 1.39D-09 XBig12= 4.75D-01 1.34D-01. 69 vectors produced by pass 3 Test12= 8.48D-15 1.39D-09 XBig12= 4.13D-04 2.84D-03. 56 vectors produced by pass 4 Test12= 8.48D-15 1.39D-09 XBig12= 9.09D-08 2.67D-05. 9 vectors produced by pass 5 Test12= 8.48D-15 1.39D-09 XBig12= 6.10D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.39D-09 XBig12= 1.20D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.894 9.588 131.626 -9.824 -7.698 92.059 333.072 44.458 288.383 -33.434 -39.370 165.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT934.700S 2018-03-23T00:31:47.000+01:00 -100.71973 -76.43616 -18.71393 -9.99323 -9.94267 -9.93134 -9.92909 -9.92858 -9.92757 -9.92458 -9.92408 -9.92174 -9.92094 -9.19862 -7.02427 -7.01100 -7.01016 -6.41148 -4.62781 -4.62698 -4.62658 -0.85594 -0.81788 -0.79203 -0.75274 -0.69790 -0.69128 -0.68146 -0.63083 -0.56793 -0.56123 -0.52161 -0.50121 -0.47937 -0.44820 -0.44393 -0.41800 -0.41562 -0.39253 -0.38940 -0.37271 -0.36437 -0.36170 -0.35907 -0.33446 -0.32394 -0.32113 -0.31403 -0.30183 -0.28194 -0.25058 -0.24331 -0.24205 -0.20785 -0.20542 -0.06940 -0.06328 -0.05263 -0.03387 0.02011 0.03967 0.04843 0.05328 0.07893 0.09072 0.10613 0.10726 0.11744 0.12313 0.13120 0.13994 0.14560 0.16105 0.18900 0.19394 0.20351 0.21828 0.23269 0.23689 0.24518 0.24818 0.25939 0.27080 0.28132 0.28565 0.28908 0.30437 0.32507 0.34215 0.34334 0.34346 0.35567 0.36099 0.37221 0.37671 0.38097 0.39100 0.40149 0.40509 0.40613 0.42062 0.42996 0.45177 0.46158 0.46811 0.47541 0.49892 0.51580 0.57615 0.58485 0.59743 0.60261 0.61180 0.61802 0.65570 0.67176 0.68237 0.69576 0.71692 0.72531 0.76979 0.79917 0.80572 0.81968 0.84229 0.89625 0.90412 0.92853 0.94408 0.95639 0.98579 0.99506 1.01363 1.04081 1.08737 1.09889 1.11240 1.15725 1.16627 1.22707 1.26298 1.29030 1.32767 1.47096 1.57683 4.74179 4.75420 4.84255 5.86379 5.88439 5.89113 6.40398 8.76791 22.29386 22.33961 22.53305 22.53794 22.54569 22.62103 22.62928 22.65058 22.67016 22.75943 41.52989 166.80062 217.66219 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 Cl P O C C C C C C C C C C H H H H H H H H H H -0.032202 0.979107 -0.634753 -0.730336 -0.391907 -0.481260 -0.146588 0.022590 -0.307181 -0.257357 -0.207347 -0.220988 -0.224619 0.303683 0.274105 0.264479 0.250646 0.296227 0.295959 0.242997 0.236670 0.233962 0.234115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl P O C C C C C C C C C C -0.032202 0.979107 -0.634753 -0.152548 0.123218 -0.185034 -0.146588 0.022590 -0.011222 -0.014360 0.029322 0.012975 0.009496 0.00000 3.87431139e-01 -1.45739801e+00 1.07267771e+00 1.93893705e+02 9.58790236e+00 1.31626175e+02 -9.82435534e+00 -7.69826581e+00 9.20586337e+01 -10.6903 -5.5437 -0.0037 -0.0023 -0.0018 6.1768 29.2012 35.7881 65.8371 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 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 28.9727 35.6093 65.8363 104.5211 143.7692 206.7189 212.2097 253.9425 274.1954 314.3492 362.0033 397.6866 401.4438 428.0260 486.4251 521.1840 610.4805 647.8195 679.6409 706.4616 724.8810 762.1226 778.0202 811.8631 824.1571 864.8942 939.0486 941.0110 953.7629 982.9731 990.1939 992.8456 1010.2437 1019.6410 1023.2969 1077.6188 1085.6168 1140.9881 1170.4750 1173.4704 1184.8039 1213.9464 1219.9715 1305.2610 1306.9641 1380.4791 1425.8288 1432.4434 1459.6155 1463.4727 1588.3147 1595.0067 1617.4941 3005.6804 3046.2021 3056.1785 3117.5829 3121.2408 3130.1023 3139.4257 3151.4641 3166.2083 3211.1589 4.4989 4.1872 3.2069 2.7739 7.0240 4.9183 5.7841 6.6535 7.8104 5.1974 7.5940 3.0322 6.4229 2.5970 3.5373 8.0316 6.4653 6.4646 6.0499 1.9362 4.7844 1.6066 1.4591 3.8703 1.5328 1.2467 1.6456 1.8039 2.2358 5.6274 1.3787 5.3202 1.3292 2.8459 2.7722 1.6232 2.8016 1.1584 1.5603 1.0576 1.1272 1.1598 1.1704 1.5038 1.3710 9.0877 2.0878 1.0874 1.1109 2.0262 6.1536 5.8466 7.3874 1.0595 1.0592 1.1024 1.0879 1.1057 1.0867 1.0915 1.0960 1.1015 1.0969 0.0022 0.0031 0.0082 0.0179 0.0855 0.1238 0.1535 0.2528 0.3460 0.3026 0.5863 0.2825 0.6099 0.2803 0.4931 1.2854 1.4197 1.5984 1.6465 0.5694 1.4812 0.5498 0.5204 1.5030 0.6134 0.5495 0.8550 0.9411 1.1983 3.2036 0.7965 3.0899 0.7992 1.7432 1.7103 1.1106 1.9454 0.8886 1.2594 0.8581 0.9323 1.0070 1.0263 1.5095 1.3798 10.2038 2.5008 1.3146 1.3944 2.5568 9.1464 8.7635 11.3875 5.6396 5.7909 6.0669 6.2297 6.3469 6.2731 6.3382 6.4136 6.5058 6.6643 0.2032 0.3560 0.4930 1.3511 7.5513 7.3779 3.6182 3.6252 6.1940 4.6663 7.0748 7.6212 48.7088 5.4426 22.7957 44.8582 0.0027 14.2265 9.6775 50.1660 11.0001 61.6171 32.2986 67.5982 62.7839 0.6204 15.2298 19.3794 8.7459 21.7833 0.5934 38.6403 0.2548 2.1656 9.0315 3.0364 45.0523 4.5530 33.7013 0.1182 3.4338 12.4911 17.1196 12.8856 17.1763 0.4952 21.6495 8.3329 26.3099 6.7067 0.0362 1.0416 146.6177 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