Gaussian 09 GINC-KIMIK2019 CBGUSER 000034443 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 217.5648999999999 0 1 AuxInfo=1/0/N:15,13,7,8,12,14,10,11,6,9,1,5,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:23ClOOO1NCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s2s5;s6;s3s7;s4s5;s9;s2s10;s10;s11;s1s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28008.inp" -scrdir="/scratch/" chk=000034443.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 R25 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 15 14 6 11 5 8 9 6 9 7 16 8 17 18 19 20 10 11 12 13 14 21 15 22 15 23 1.7219 1.4245 1.3776 1.4027 1.44 1.2229 1.4389 1.3523 1.5048 1.0981 1.5168 1.0932 1.097 1.0934 1.0953 1.4831 1.4062 1.3961 1.3945 1.3956 1.0872 1.3954 1.0865 1.3966 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 3 3 6 2 2 2 5 5 7 6 6 6 8 8 17 3 3 3 7 7 19 4 4 5 9 9 11 2 2 10 10 10 14 11 11 15 1 1 12 13 13 14 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 8 6 9 9 5 7 16 7 16 16 8 17 18 17 18 18 7 19 20 19 20 20 5 10 10 11 12 12 10 13 13 14 21 21 15 22 22 12 15 15 14 23 23 112.0743 105.747 111.7605 122.0533 125.6428 111.4659 112.672 109.9149 102.1545 108.8046 111.5711 100.893 113.7908 110.4348 113.6019 110.3934 107.6555 106.0938 109.5654 108.0699 112.2188 111.6147 109.1474 126.7047 121.9834 111.2703 119.3257 120.3503 120.261 123.2217 116.86 119.8791 119.4893 120.5615 119.9483 119.7622 120.5769 119.6596 119.8795 119.8014 120.3169 120.2773 119.0556 120.6669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 11 11 11 6 6 8 8 5 5 5 3 3 3 9 9 9 3 3 6 6 2 2 2 5 5 5 16 16 16 6 6 6 17 17 17 18 18 18 4 4 5 5 9 9 12 12 9 9 11 11 2 2 10 10 10 10 21 21 11 11 22 22 1 1 12 12 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 11 11 5 5 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 7 16 10 13 6 9 7 19 20 2 7 16 2 7 16 4 10 4 10 8 17 18 8 17 18 8 17 18 3 19 20 3 19 20 3 19 20 11 12 11 12 2 13 2 13 14 21 14 21 15 22 15 22 1 15 1 15 14 23 14 23 13 23 13 23 45.8094 159.9798 -74.9116 -27.559 154.7252 -4.3907 -176.3793 -18.9186 -140.266 100.9104 146.2082 25.6527 -92.4226 -42.1494 -162.705 79.2197 1.4144 -176.2625 -169.4208 12.9023 -154.3804 83.585 -37.6117 -34.6673 -156.7018 82.1015 81.4184 -40.6162 -161.8129 33.6212 153.2481 -83.8669 155.7879 -84.5852 38.2998 -83.1781 36.4488 159.3338 -168.0215 9.1005 9.7827 -173.0952 -1.6349 176.0149 -178.7596 -1.1098 -176.9782 2.6634 0.1168 179.7585 179.1771 -1.2384 1.381 -179.0345 -179.9387 0.5995 0.4174 -179.0444 -0.671 179.5063 179.7407 -0.082 -179.7881 0.0317 -0.3258 179.494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6105 NPrTT= 31214 LenC2= 5529 LenP2D= 18947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.05D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00714 0.00920 0.01675 0.01880 0.02068 0.02138 0.02142 0.02144 0.02145 0.02157 0.02160 0.02205 0.02842 0.03760 0.04175 0.05379 0.05707 0.06112 0.06617 0.06991 0.07657 0.08490 0.11187 0.11325 0.14276 0.15701 0.16000 0.16005 0.17827 0.19428 0.22385 0.22580 0.23590 0.24048 0.24822 0.24984 0.25245 0.26953 0.29459 0.30979 0.32989 0.33941 0.34053 0.34305 0.34445 0.34490 0.35094 0.35143 0.35205 0.35752 0.36563 0.37914 0.40297 0.41309 0.42309 0.45418 0.46082 0.46330 0.46792 0.48151 0.54028 0.96264 RFO step: Lambda=-1.33932294D-07. 1 2 0.00030613 0.00000012 0.00001866 0.00001866 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 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 D65 D66 3.44236 2.79843 2.68000 2.78596 2.81541 2.38404 2.78296 2.63534 2.90885 2.09270 2.91807 2.07966 2.08360 2.07928 2.09137 2.84784 2.69308 2.67440 2.66342 2.65079 2.06763 2.66552 2.06624 2.67008 2.06661 1.93121 1.77807 1.95688 2.08960 2.16228 1.95276 1.93218 1.85968 1.81512 1.90988 1.99632 1.79396 1.96313 1.88378 1.96949 1.94157 1.90838 1.82888 1.83856 1.91236 1.99011 1.95565 1.93049 2.18307 2.16716 1.93185 2.11030 2.08112 2.08108 2.10748 2.06163 2.11329 2.07874 2.07051 2.13327 2.08331 2.08673 2.11308 2.08405 2.07226 2.12678 2.08254 2.10113 2.09950 0.88100 2.89686 -1.20571 -0.51383 2.66989 0.41831 -3.11251 -0.63816 -2.74305 1.46309 2.06175 -0.02440 -2.16450 -0.67162 -2.75776 1.38532 0.41352 -2.67922 3.11782 0.02508 -2.46654 1.69345 -0.41329 -0.36647 -2.48966 1.68678 1.71567 -0.40751 -2.51426 0.63501 2.63624 -1.43723 2.75387 -1.52809 0.68163 -1.37692 0.62431 2.83403 -2.69338 0.29045 0.39990 -2.89946 -0.14467 2.95355 -3.12849 -0.03028 -2.98451 0.11863 0.00198 3.10512 3.13318 -0.02047 0.03386 -3.11979 -3.13399 0.02267 0.04751 -3.07902 -0.00924 3.12764 -3.13859 -0.00171 3.13740 0.00051 -0.01916 3.12714 0.00006 -0.00006 0.00003 -0.00001 0.00008 -0.00017 -0.00002 -0.00006 -0.00003 0.00000 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 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 0.00048 0.00005 0.00018 0.00010 0.00039 -0.00004 -0.00014 -0.00016 -0.00008 0.00002 -0.00021 0.00002 -0.00003 -0.00001 -0.00006 0.00004 -0.00008 0.00007 -0.00003 -0.00009 -0.00003 0.00001 -0.00001 -0.00007 -0.00003 -0.00021 -0.00007 0.00007 0.00024 -0.00003 -0.00009 0.00005 0.00002 0.00008 0.00003 -0.00009 0.00000 -0.00003 0.00003 -0.00012 0.00008 0.00004 0.00008 -0.00006 -0.00031 0.00005 0.00008 0.00012 0.00018 -0.00006 -0.00012 0.00010 -0.00004 -0.00004 -0.00001 -0.00009 0.00010 -0.00012 0.00001 0.00012 -0.00002 -0.00003 0.00005 -0.00008 -0.00014 0.00022 -0.00013 0.00010 0.00003 0.00030 0.00037 0.00030 0.00004 -0.00004 -0.00057 0.00093 0.00033 0.00026 0.00032 0.00056 0.00050 0.00054 -0.00100 -0.00106 -0.00101 -0.00066 -0.00069 0.00102 0.00099 -0.00027 -0.00012 -0.00017 -0.00031 -0.00015 -0.00020 -0.00027 -0.00011 -0.00016 -0.00002 -0.00002 0.00026 -0.00012 -0.00011 0.00016 -0.00009 -0.00009 0.00019 -0.00059 -0.00038 -0.00054 -0.00034 0.00010 0.00018 -0.00011 -0.00003 -0.00017 -0.00017 0.00005 0.00004 0.00007 0.00007 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00006 -0.00023 -0.00001 -0.00005 0.00004 -0.00014 0.00003 -0.00002 -0.00006 0.00002 -0.00008 0.00002 0.00003 -0.00002 0.00001 0.00009 -0.00008 -0.00006 0.00003 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00010 0.00000 0.00004 -0.00018 -0.00003 0.00012 0.00000 0.00007 -0.00003 -0.00003 -0.00012 0.00006 0.00006 0.00012 0.00013 -0.00009 -0.00026 0.00002 0.00000 0.00007 -0.00002 0.00006 -0.00013 0.00007 -0.00011 0.00008 -0.00008 0.00005 0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00015 -0.00011 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00019 -0.00016 -0.00027 -0.00010 -0.00017 -0.00011 -0.00055 0.00012 0.00013 0.00024 0.00008 0.00005 0.00022 0.00058 0.00054 0.00072 0.00075 -0.00004 0.00027 -0.00052 -0.00011 -0.00033 -0.00013 0.00001 -0.00021 -0.00001 -0.00011 -0.00034 -0.00013 -0.00007 -0.00006 -0.00020 0.00011 0.00012 -0.00002 -0.00021 -0.00020 -0.00034 -0.00065 -0.00052 0.00013 0.00026 0.00014 0.00022 0.00001 0.00009 -0.00005 -0.00005 0.00006 0.00007 -0.00008 -0.00004 -0.00015 -0.00011 -0.00018 -0.00015 -0.00019 -0.00016 0.00006 0.00002 0.00002 -0.00002 0.00011 0.00016 0.00009 0.00013 0.00042 -0.00019 0.00019 0.00003 0.00043 -0.00018 -0.00014 -0.00019 -0.00013 0.00004 -0.00026 0.00004 -0.00001 -0.00003 -0.00005 0.00013 -0.00014 0.00002 0.00000 -0.00007 -0.00005 0.00002 -0.00002 -0.00006 -0.00004 -0.00012 -0.00012 0.00017 0.00017 0.00005 0.00003 0.00008 0.00007 0.00002 0.00002 -0.00022 0.00006 0.00003 0.00016 0.00001 -0.00001 -0.00022 0.00011 -0.00006 -0.00023 0.00004 0.00014 -0.00001 0.00025 -0.00017 -0.00005 0.00003 0.00001 0.00000 0.00001 -0.00012 0.00012 -0.00016 0.00015 0.00001 -0.00004 0.00000 0.00004 -0.00011 -0.00014 0.00025 -0.00015 0.00009 0.00006 0.00012 0.00021 0.00004 -0.00007 -0.00022 -0.00068 0.00032 0.00046 0.00040 0.00057 0.00066 0.00054 0.00078 -0.00042 -0.00054 -0.00030 0.00013 -0.00068 0.00128 0.00047 -0.00038 -0.00045 -0.00029 -0.00030 -0.00036 -0.00021 -0.00039 -0.00045 -0.00030 -0.00008 -0.00007 0.00006 0.00000 0.00001 0.00014 -0.00029 -0.00029 -0.00015 -0.00123 -0.00090 -0.00041 -0.00008 0.00024 0.00039 -0.00009 0.00006 -0.00022 -0.00022 0.00011 0.00011 0.00000 0.00003 -0.00015 -0.00012 -0.00018 -0.00019 -0.00019 -0.00019 0.00008 0.00003 0.00004 -0.00001 0.00009 0.00014 0.00009 0.00014 3.44278 2.79824 2.68018 2.78600 2.81584 2.38386 2.78282 2.63515 2.90871 2.09274 2.91781 2.07969 2.08359 2.07925 2.09132 2.84798 2.69294 2.67441 2.66342 2.65072 2.06758 2.66554 2.06622 2.67002 2.06657 1.93109 1.77795 1.95706 2.08977 2.16233 1.95278 1.93226 1.85976 1.81514 1.90989 1.99610 1.79401 1.96316 1.88393 1.96950 1.94156 1.90816 1.82899 1.83850 1.91212 1.99014 1.95579 1.93047 2.18332 2.16699 1.93180 2.11034 2.08113 2.08108 2.10749 2.06151 2.11341 2.07858 2.07066 2.13328 2.08327 2.08673 2.11313 2.08394 2.07212 2.12703 2.08239 2.10122 2.09956 0.88112 2.89708 -1.20567 -0.51389 2.66967 0.41764 -3.11219 -0.63770 -2.74265 1.46366 2.06241 -0.02386 -2.16372 -0.67204 -2.75830 1.38502 0.41365 -2.67991 3.11910 0.02554 -2.46693 1.69301 -0.41358 -0.36677 -2.49002 1.68657 1.71529 -0.40796 -2.51455 0.63493 2.63617 -1.43717 2.75387 -1.52808 0.68177 -1.37721 0.62402 2.83387 -2.69460 0.28955 0.39949 -2.89954 -0.14443 2.95394 -3.12858 -0.03022 -2.98473 0.11841 0.00209 3.10523 3.13318 -0.02044 0.03371 -3.11991 -3.13417 0.02248 0.04732 -3.07921 -0.00917 3.12767 -3.13855 -0.00172 3.13749 0.00065 -0.01907 3.12728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000024 0.001558 0.000306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.527505e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 15 14 6 11 5 8 9 6 9 7 16 8 17 18 19 20 10 11 12 13 14 21 15 22 15 23 1.8216 1.4809 1.4182 1.4743 1.4899 1.2616 1.4727 1.3946 1.5393 1.1074 1.5442 1.1005 1.1026 1.1003 1.1067 1.507 1.4251 1.4152 1.4094 1.4027 1.0941 1.4105 1.0934 1.4129 1.0936 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 5 3 3 6 2 2 2 5 5 7 6 6 6 8 8 17 3 3 3 7 7 19 4 4 5 9 9 11 2 2 10 10 10 14 11 11 15 1 1 12 13 13 14 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 8 6 9 9 5 7 16 7 16 16 8 17 18 17 18 18 7 19 20 19 20 20 5 10 10 11 12 12 10 13 13 14 21 21 15 22 22 12 15 15 14 23 23 110.6499 101.8757 112.1212 119.7252 123.8898 111.8847 110.7058 106.552 103.9988 109.4279 114.3806 102.7861 112.4792 107.9324 112.8434 111.2436 109.3421 104.7874 105.3419 109.5699 114.0247 112.0504 110.6087 125.0806 124.1693 110.6868 120.9116 119.2391 119.237 120.7497 118.1227 121.0826 119.103 118.6314 122.2272 119.3648 119.5608 121.0708 119.4072 118.7319 121.8554 119.3209 120.3859 120.2926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 11 11 11 6 6 8 8 5 5 5 3 3 3 9 9 9 3 3 6 6 2 2 2 5 5 5 16 16 16 6 6 6 17 17 17 18 18 18 4 4 5 5 9 9 12 12 9 9 11 11 2 2 10 10 10 10 21 21 11 11 22 22 1 1 12 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 11 11 5 5 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 7 16 10 13 6 9 7 19 20 2 7 16 2 7 16 4 10 4 10 8 17 18 8 17 18 8 17 18 3 19 20 3 19 20 3 19 20 11 12 11 12 2 13 2 13 14 21 14 21 15 22 15 22 1 15 1 15 14 23 14 23 13 23 13 50.4775 165.9781 -69.0822 -29.4401 152.9733 23.9675 -178.3338 -36.5639 -157.1651 83.8291 118.1293 -1.3977 -124.0166 -38.4809 -158.0079 79.3732 23.693 -153.5082 178.6381 1.4368 -141.3226 97.0278 -23.6797 -20.9973 -142.6469 96.6457 98.3008 -23.3489 -144.0563 36.3836 151.0453 -82.3472 157.7854 -87.5529 39.0546 -78.8915 35.7702 162.3777 -154.3191 16.6414 22.9128 -166.1267 -8.2887 169.2259 -179.2494 -1.7348 -170.9998 6.7968 0.1137 177.9102 179.5181 -1.1728 1.94 -178.7509 -179.5644 1.2986 2.7219 -176.4151 -0.5295 179.2006 -179.8279 -0.0978 179.7595 0.0293 -1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.5648999999999 AuxInfo=1/0/N:15,13,7,8,12,14,10,11,6,9,1,5,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:23ClOOO1NCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s2s5;s6;s3s7;s4s5;s9;s2s10;s10;s11;s1s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.889492 0.000000 7.590132 3.532274 0.000000 5.368276 4.102124 2.835475 0.000000 6.317766 2.366445 1.402698 2.302430 0.000000 6.609988 1.424531 2.352581 3.622067 1.438934 0.000000 8.028774 2.438530 2.363341 4.571327 2.290613 1.504840 0.000000 8.556228 3.599373 1.440003 4.212362 2.266611 2.329814 1.516832 0.000000 5.198106 2.891026 2.410356 1.222894 1.352341 2.483397 3.595874 3.565322 0.000000 3.997781 2.449082 3.680348 2.369908 2.341726 2.752027 4.123750 4.564640 1.483122 0.000000 4.513649 1.377582 4.052435 3.607947 2.671097 2.324221 3.640160 4.526261 2.494026 1.406248 0.000000 2.703185 3.710307 4.887346 2.846749 3.637551 4.127334 5.519219 5.894810 2.498227 1.396079 2.430076 0.000000 4.002862 2.361850 5.443352 4.779307 4.065306 3.567547 4.794332 5.837675 3.774578 2.424063 1.394518 2.804595 0.000000 1.721911 4.167940 6.086262 4.234526 4.750761 4.925909 6.332506 6.946295 3.773890 2.411457 2.791764 1.395643 2.421249 0.000000 2.702911 3.646417 6.317072 5.026928 4.920713 4.703807 6.031702 6.922586 4.269729 2.787890 2.413197 2.421984 1.395350 1.396575 0.000000 6.696398 2.073836 2.870847 3.993768 2.072447 1.098107 2.164593 2.761604 2.919297 3.087159 2.715624 4.328627 3.809389 5.072783 4.862364 0.000000 8.695872 2.942677 3.314519 5.558693 3.259043 2.187916 1.093226 2.196310 4.541370 4.917552 4.240442 6.295277 5.225380 6.986899 6.533503 2.452166 0.000000 8.161934 2.565636 2.813505 4.841482 2.727240 2.149610 1.097043 2.159628 3.900453 4.348269 3.783399 5.718782 4.848284 6.468358 6.103732 3.057077 1.768088 0.000000 9.415234 4.405930 2.079372 4.871820 3.131429 3.283988 2.179617 1.093436 4.361970 5.426146 5.386964 6.744555 6.681607 7.813186 7.786250 3.822471 2.728425 2.399070 0.000000 8.969434 4.170379 2.061941 4.665849 2.847157 2.785589 2.173547 1.095257 4.069715 5.057562 5.050657 6.338441 6.333463 7.392311 7.391006 2.785971 2.449380 3.058645 1.783482 0.000000 2.849989 4.604731 5.094887 2.578735 4.029525 4.795649 6.136828 6.271077 2.720554 2.162062 3.418830 1.087190 3.891713 2.155169 3.405767 4.969476 6.980611 6.367348 7.080193 6.674560 0.000000 4.854162 2.586442 6.016443 5.730133 4.702724 3.921226 4.942900 6.179397 4.651275 3.413698 2.160251 3.891042 1.086509 3.402641 2.151264 4.147839 5.185390 4.926448 6.978104 6.669101 4.978114 0.000000 2.862029 4.506089 7.373330 6.096398 5.975362 5.654016 6.933825 7.914482 5.356725 3.875110 3.392836 3.410541 2.145396 2.163678 1.087259 5.772494 7.350394 6.966989 8.770745 8.373420 4.307839 2.461048 0.000000 1.4584282 0.3060279 0.2555888 -10.02889 -10.00713 -9.98502 -9.97909 -9.96602 -9.93844 -9.93418 -9.92825 -9.92501 -9.92383 -9.19180 -7.01719 -7.00363 -7.00307 -1.06877 -1.02878 -0.96588 -0.84419 -0.83875 -0.79565 -0.76991 -0.71697 -0.69117 -0.64452 -0.62060 -0.59751 -0.57161 -0.54327 -0.52479 -0.50975 -0.46855 -0.45527 -0.45214 -0.43110 -0.42936 -0.41290 -0.40613 -0.39212 -0.37752 -0.36907 -0.36314 -0.35954 -0.35505 -0.33981 -0.33693 -0.31072 -0.29855 -0.27736 -0.27624 -0.24863 -0.21518 -0.21010 -0.19350 -0.07890 -0.04905 -0.00646 0.01067 0.02186 0.04781 0.06347 0.07308 0.08910 0.10148 0.11171 0.11411 0.12688 0.13314 0.14760 0.15567 0.15705 0.17776 0.18571 0.19953 0.20632 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AuxInfo=1/0/N:15,13,7,8,12,14,10,11,6,9,1,5,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:23ClOOO1NCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s2s5;s6;s3s7;s4s5;s9;s2s10;s10;s11;s1s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032942 0.000000 7.749027 3.489790 0.000000 5.507835 4.148749 2.900059 0.000000 6.462996 2.446941 1.474269 2.357684 0.000000 6.724729 1.480864 2.444874 3.705681 1.472681 0.000000 8.203959 2.484815 2.403854 4.687059 2.373805 1.539296 0.000000 8.732543 3.636714 1.489852 4.286173 2.301551 2.409565 1.544177 0.000000 5.304696 2.930959 2.481356 1.261579 1.394561 2.530595 3.695348 3.637947 0.000000 4.109150 2.471630 3.731262 2.449137 2.387620 2.754667 4.189378 4.627186 1.507014 0.000000 4.615124 1.418194 4.088749 3.684245 2.778660 2.384428 3.730819 4.619400 2.551202 1.425117 0.000000 2.792005 3.754261 4.966341 2.931594 3.687341 4.142867 5.601060 5.975657 2.521407 1.415229 2.450306 0.000000 4.107240 2.425299 5.480234 4.860333 4.187826 3.649514 4.896459 5.945836 3.842140 2.468073 1.409419 2.844370 0.000000 1.821619 4.211548 6.145241 4.304380 4.814849 4.950707 6.412274 7.030107 3.800589 2.429335 2.793612 1.402738 2.436795 0.000000 2.790927 3.717685 6.377843 5.113201 5.035037 4.776975 6.140706 7.038528 4.333608 2.837167 2.434296 2.460933 1.410532 1.412946 0.000000 6.671834 2.086550 3.208352 4.139991 2.116615 1.107409 2.236764 3.031617 2.973573 2.997138 2.675050 4.230325 3.780950 4.968030 4.809136 0.000000 8.848253 3.076708 3.367345 5.633504 3.278932 2.208154 1.100507 2.216989 4.598020 4.957446 4.361807 6.340588 5.386540 7.057397 6.674303 2.451722 0.000000 8.354248 2.475698 2.821603 5.031420 2.912837 2.151806 1.102593 2.198639 4.069015 4.444298 3.810043 5.843324 4.845993 6.546568 6.148359 3.047557 1.797390 0.000000 9.605627 4.410054 2.073109 4.969566 3.220818 3.368304 2.231289 1.100309 4.466435 5.508615 5.464434 6.851026 6.757136 7.903056 7.882594 4.080026 2.793732 2.471873 0.000000 9.085351 4.273782 2.132845 4.621664 2.743720 2.861281 2.211884 1.106705 4.034902 5.056400 5.159881 6.338772 6.490698 7.437497 7.524311 3.103444 2.482398 3.111796 1.814582 0.000000 2.956156 4.631380 5.161519 2.635184 4.030093 4.780881 6.191864 6.317615 2.702310 2.164251 3.435390 1.094142 3.937555 2.191293 3.460895 4.859237 6.977864 6.502141 7.168678 6.601334 0.000000 4.976540 2.634523 6.017693 5.796576 4.819242 4.002971 5.025952 6.269629 4.711849 3.452866 2.168537 3.937649 1.093404 3.437125 2.185651 4.137176 5.370173 4.848336 7.015718 6.853342 5.030604 0.000000 2.914363 4.601146 7.438899 6.178439 6.104369 5.750355 7.063391 8.048380 5.425864 3.930683 3.429906 3.446404 2.178552 2.179731 1.093602 5.740789 7.528975 7.013051 8.876712 8.542548 4.361002 2.528012 0.000000 1.3949080 0.2939925 0.2471426 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= 168 168 168 168 168 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 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= 6105 NPrTT= 31214 LenC2= 5508 LenP2D= 18762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1125.07257219840 -1124.37327071313 0.699301485262 -1124.97192009294 -0.598649379807 -1125.33087592769 -0.358955834754 -1125.33990093450 -0.009025006809 -1125.35219912396 -0.012298189454 -1125.35254348598 -0.000344362023 -1125.35291844547 -0.000374959493 -1125.35296033739 -0.000041891915 -1125.35296387930 -0.000003541905 -1125.35309589934 -0.000132020046 -1125.35309557072 0.000000328619 -1125.35309613734 -0.000000566616 -1125.35309626862 -0.000000131278 -1125.35309631897 -0.000000050358 -1125.35309632338 -0.000000004405 -1125.35309632349 -0.000000000112 -1125.35309632351 -0.000000000015 -1125.35309632353 -0.000000000020 -1125.35309632 19 1.122338637555e+03 -4.806854758909e+03 1.479719982025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32056892e+00 -2.20788304e+00 5.39073347e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.041209732 0.018019668 0.002559477 -0.011936949 -0.015681942 -0.007791182 -0.014613645 0.040671493 -0.013372835 -0.002521714 0.064205492 -0.008145444 0.008176608 -0.007636678 -0.002877137 -0.005660065 -0.009061683 0.009820669 -0.010939552 -0.014368672 -0.006857647 -0.022413580 -0.012998140 0.007673401 0.016441186 -0.024275734 0.004575401 -0.008812759 -0.007424070 0.003352525 0.026491562 -0.003044054 -0.000391694 0.005598606 0.005586356 0.001577527 0.003182192 -0.008601671 -0.001067301 -0.028561549 -0.009471166 -0.001698084 0.006539577 -0.009431485 -0.001410241 0.003759364 -0.005728343 0.010212428 -0.001361550 -0.002573340 0.004322320 0.004290630 -0.000910352 -0.003732414 -0.002534153 0.004339488 -0.003961857 -0.004553057 -0.000539051 0.007672801 -0.004070846 0.005205550 -0.000358661 -0.002624650 -0.004614658 -0.000261680 0.004914611 -0.001667006 0.000159629 0.064205492 0.014001663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.37430233945 -1125.37436340416 -0.000061064718 -1125.37435339386 0.000010010305 -1125.37436570130 -0.000012307441 -1125.37436581702 -0.000000115720 -1125.37436589205 -0.000000075033 -1125.37436589523 -0.000000003179 -1125.37436589544 -0.000000000204 -1125.37436589548 -0.000000000046 -1125.37436589546 0.000000000020 -1125.37436590 10 1.121089639289e+03 -4.761313185276e+03 1.457862876764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -100.709018 -18.830389 -18.822769 -18.746534 -14.086899 -10.030642 -10.019006 -9.993992 -9.981199 -9.978529 -9.946201 -9.943920 -9.940720 -9.936039 -9.935692 -9.188005 -7.013893 -6.999958 -6.999636 -1.028311 -0.995889 -0.949383 -0.829026 -0.824163 -0.779590 -0.754440 -0.717050 -0.686501 -0.634966 -0.608017 -0.591244 -0.569197 -0.534128 -0.512291 -0.499101 -0.466016 -0.453186 -0.438254 -0.426104 -0.414634 -0.412089 -0.404525 -0.384461 -0.373194 -0.366829 -0.365087 -0.357433 -0.348402 -0.340875 -0.331280 -0.312759 -0.292287 -0.275379 -0.275024 -0.253963 -0.219993 -0.217094 -0.201708 -0.095873 -0.057748 -0.033639 -0.019298 0.003997 0.027956 0.038522 0.069922 0.077523 0.083296 0.098803 0.102688 0.121081 0.125863 0.137213 0.143482 0.145842 0.167149 0.172869 0.187050 0.195431 0.208929 0.210471 0.224495 0.235953 0.243999 0.251220 0.264096 0.267962 0.277429 0.282455 0.295382 0.311202 0.317369 0.331991 0.333782 0.337193 0.345337 0.352508 0.365028 0.374998 0.378317 0.388573 0.392602 0.400759 0.415744 0.423295 0.436476 0.445594 0.450050 0.460960 0.486126 0.519298 0.523026 0.562653 0.593996 0.599729 0.609859 0.624098 0.644581 0.660003 0.677416 0.682182 0.691066 0.750849 0.777591 0.788087 0.795267 0.826533 0.837316 0.846347 0.860524 0.892229 0.906056 0.908457 0.920268 0.936908 0.958838 0.962414 0.997418 1.004234 1.038233 1.062915 1.069596 1.096877 1.117149 1.128231 1.152144 1.168170 1.204587 1.284290 1.295724 1.410244 1.476272 1.675677 1.684289 1.768603 5.870155 5.901968 5.904412 8.806285 22.244602 22.439883 22.464390 22.514229 22.533827 22.563136 22.599506 22.631289 22.667976 22.753135 31.460656 41.474744 41.535144 41.550645 217.709114 137.016887 29.117777 29.115769 29.117485 22.044871 15.959639 15.956507 15.955222 15.958257 15.956369 15.953044 15.955612 15.955161 15.953614 15.954467 21.398133 20.478969 20.497669 20.497683 2.240439 2.540286 2.610917 2.320078 1.815735 2.240248 1.817612 1.683535 2.070304 1.815714 1.731532 1.648036 1.663286 1.541708 1.570412 1.434390 1.500576 1.557614 1.613138 1.495187 1.490005 1.291231 1.407811 1.578001 1.809966 1.671741 1.673267 1.904864 1.724583 1.885838 1.693613 2.070388 1.943654 2.168580 2.381248 1.376797 1.972336 2.378106 2.368911 1.842604 1.643053 2.627393 2.591320 2.364662 2.311612 2.029279 1.417981 1.647524 1.763599 1.658400 1.706470 1.560001 1.749133 1.397405 1.660185 1.533567 1.416574 1.526907 1.701855 1.288561 2.024046 1.759149 1.738396 1.389862 1.293848 1.420684 1.483409 1.664372 1.568435 1.433214 1.756188 2.206222 1.650294 1.800085 2.005087 1.562852 1.677469 1.817372 1.736912 1.962975 1.932641 2.432569 2.234584 2.129989 1.989045 1.632793 2.109159 2.070692 2.025681 1.956176 2.190763 2.026371 2.444612 2.732625 2.367504 2.940277 2.053680 3.137062 2.335867 2.483435 2.755069 2.600831 2.903052 2.594651 2.662018 2.606634 2.750210 2.609758 2.819475 2.788194 2.706061 2.725375 2.843398 2.811022 2.746557 2.890712 2.865791 2.884651 2.869518 2.966131 2.728762 2.877252 2.984547 3.103674 3.027395 2.910784 2.793999 2.950603 2.896648 3.185228 2.716170 3.108818 3.728045 5.161343 5.211665 5.374164 16.518543 16.514314 16.579544 34.864146 57.409369 57.412110 57.406871 57.399628 57.402991 57.404035 57.378885 57.397118 57.396138 57.383956 80.072492 105.844521 105.841772 105.843894 561.926707 1.121089639289D+03 PT1773S Tue May 2 02:52:32 2017 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 O O O N C C C C C C C C C C H H H H H H H H 0.001762 -0.216136 -0.146949 -0.231450 -0.085640 -0.054530 -0.497087 -0.317760 0.203971 0.099135 0.205067 -0.311763 -0.358804 -0.180416 -0.175571 0.260085 0.250423 0.266178 0.246940 0.223183 0.296952 0.262782 0.259628 0.00000 -10.03064 -10.01901 -9.99399 -9.98120 -9.97853 -9.94620 -9.94392 -9.94072 -9.93604 -9.93569 -9.18801 -7.01389 -6.99996 -6.99964 -1.02831 -0.99589 -0.94938 -0.82903 -0.82416 -0.77959 -0.75444 -0.71705 -0.68650 -0.63497 -0.60802 -0.59124 -0.56920 -0.53413 -0.51229 -0.49910 -0.46602 -0.45319 -0.43825 -0.42610 -0.41463 -0.41209 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74383 1.22402 0.97465 1.01027 1.08913 0.92776 1.78515 1.79991 1.80242 0.22865 0.22747 0.22785 0.69975 0.88780 0.91357 0.62504 0.90307 0.97646 1.13240 0.85925 0.95097 0.91530 0.97227 1.19752 1.24174 0.18635 0.38684 0.40321 1.13268 0.85895 0.97773 0.94006 0.86014 1.19035 1.26176 0.15619 0.36963 0.41318 1.13255 0.85914 0.97746 0.86170 1.31519 1.02238 1.02927 0.45337 0.21548 0.36379 1.15941 0.83074 0.84423 0.71276 0.87262 0.96377 1.15907 0.11630 0.07797 0.36003 1.17451 0.81402 0.75548 0.55846 0.85227 0.75171 0.91366 0.02144 0.03803 0.17667 1.17424 0.81421 0.72988 0.63591 0.83667 0.90224 0.95054 0.08671 0.11703 0.23646 1.17443 0.81415 0.75261 0.61839 0.84831 0.77735 0.95839 0.08833 0.06986 0.19506 1.17445 0.81409 0.78685 0.19746 0.86513 0.87298 0.77980 0.11684 0.05687 0.16047 1.17430 0.81394 0.74871 0.46623 0.91074 0.89107 0.82357 -0.03075 -0.15780 0.25199 1.17443 0.81386 0.77087 0.33408 0.80152 0.91480 0.81971 -0.02852 -0.01438 0.18565 1.17437 0.81397 0.75273 0.56991 0.89669 0.96491 0.75530 0.00820 0.16861 0.20113 1.17434 0.81410 0.75126 0.54405 0.90050 0.94114 0.78781 0.01281 0.18029 0.24142 1.17447 0.81400 0.74592 0.66302 0.78975 0.91499 0.83848 -0.03628 -0.03107 0.24835 1.17440 0.81410 0.75661 0.52124 0.94139 0.90376 0.76226 0.11707 -0.02495 0.21787 0.51453 0.21613 0.51033 0.24667 0.50667 0.22615 0.51207 0.24422 0.51298 0.26420 0.50440 0.20080 0.50988 0.22779 0.51058 0.22711 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 O O O N C C C C C C C C C C H H H H H H H H -0.046794 -0.245862 -0.160670 -0.230322 -0.096903 -0.056247 -0.483905 -0.296892 0.175046 0.107993 0.227987 -0.305820 -0.347715 -0.121642 -0.183748 0.269338 0.242993 0.267189 0.243709 0.222818 0.294807 0.262329 0.262311 0.00000 -1.30846362e+00 -2.24784651e+00 7.01187695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3258 -5.7135 1.7822 6.8470 -79.7940 -100.5325 -93.2980 4.0853 -4.1956 1.8739 11.4142 -9.3243 -2.0899 4.0853 -4.1956 1.8739 -191.7940 -48.6259 -4.5050 -5.7732 -44.1036 -1.1627 -38.9718 -4.8338 3.8044 2.1903 -3981.4222 -985.5341 -146.7640 -105.2958 -63.9519 -83.6982 11.5960 -48.4745 -11.8041 -827.5388 -729.5742 -183.0771 7.0832 -27.5727 -22.7530 0 -1125.3743659 7.03E-9 5.119E-5 8.4861565,-6.9324015,-1.553755,3.0372867,-3.1193354,1.3932117 C01 [X(C10H8Cl1N1O3)] -1.3084636 -2.2478465 0.7011877 @ 0.000057226 0.000018323 -0.000003841 -0.000080503 0.000001405 0.000021992 0.000056927 0.000090134 -0.000017906 0.000030139 -0.000157906 0.000080113 0.000041915 -0.000008336 0.000034794 0.000050026 -0.000000189 -0.000066944 0.000022742 0.000100210 0.000036464 -0.000019929 -0.000144435 0.000023472 -0.000124073 0.000117886 -0.000101371 0.000047909 -0.000062610 -0.000011210 0.000034965 0.000097473 0.000013123 0.000006769 0.000036784 0.000008814 -0.000014461 -0.000016320 -0.000000936 -0.000122007 -0.000053653 -0.000016225 0.000048065 -0.000000584 -0.000005105 -0.000018459 0.000003684 0.000009183 -0.000007431 -0.000022835 -0.000010228 -0.000023683 -0.000007915 0.000007943 0.000002817 0.000005040 0.000014679 0.000007941 0.000015824 -0.000011587 0.000017867 -0.000019132 0.000002300 -0.000003001 0.000004476 -0.000003961 -0.000011760 0.000002677 -0.000003560 217.5648999999999 AuxInfo=1/0/N:15,13,7,8,12,14,10,11,6,9,1,5,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:23ClOOO1NCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s2s5;s6;s3s7;s4s5;s9;s2s10;s10;s11;s1s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000034443 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.5648999999999 0 1 AuxInfo=1/0/N:15,13,7,8,12,14,10,11,6,9,1,5,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:23ClOOO1NCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s2s5;s6;s3s7;s4s5;s9;s2s10;s10;s11;s1s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28650.inp" -scrdir="/scratch/" chk=000034443-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 000034443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000176 0.000060 0.003031 0.000943 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.214743e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.9863236248 174 404 174 58 58 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 0 217.5648999999999 AuxInfo=1/0/N:15,13,7,8,12,14,10,11,6,9,1,5,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:23ClOOO1NCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s2s5;s6;s3s7;s4s5;s9;s2s10;s10;s11;s1s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032942 0.000000 7.749027 3.489790 0.000000 5.507835 4.148749 2.900060 0.000000 6.462996 2.446941 1.474268 2.357684 0.000000 6.724729 1.480864 2.444873 3.705681 1.472681 0.000000 8.203958 2.484814 2.403853 4.687058 2.373804 1.539296 0.000000 8.732543 3.636714 1.489852 4.286174 2.301551 2.409566 1.544177 0.000000 5.304696 2.930959 2.481355 1.261579 1.394560 2.530594 3.695347 3.637947 0.000000 4.109150 2.471630 3.731262 2.449137 2.387621 2.754667 4.189377 4.627187 1.507014 0.000000 4.615124 1.418194 4.088749 3.684244 2.778660 2.384428 3.730818 4.619400 2.551201 1.425117 0.000000 2.792006 3.754261 4.966341 2.931593 3.687341 4.142866 5.601059 5.975657 2.521406 1.415228 2.450306 0.000000 4.107240 2.425300 5.480234 4.860332 4.187826 3.649514 4.896459 5.945836 3.842139 2.468072 1.409419 2.844370 0.000000 1.821619 4.211548 6.145241 4.304380 4.814850 4.950707 6.412273 7.030108 3.800590 2.429335 2.793612 1.402738 2.436794 0.000000 2.790928 3.717685 6.377843 5.113200 5.035037 4.776975 6.140705 7.038528 4.333608 2.837166 2.434296 2.460933 1.410532 1.412946 0.000000 6.671834 2.086549 3.208352 4.139992 2.116615 1.107409 2.236763 3.031617 2.973572 2.997139 2.675050 4.230325 3.780950 4.968030 4.809137 0.000000 8.848253 3.076708 3.367345 5.633504 3.278932 2.208154 1.100507 2.216989 4.598019 4.957445 4.361806 6.340587 5.386539 7.057396 6.674302 2.451721 0.000000 8.354249 2.475698 2.821603 5.031420 2.912838 2.151807 1.102592 2.198639 4.069015 4.444299 3.810044 5.843324 4.845994 6.546569 6.148359 3.047557 1.797389 0.000000 9.605627 4.410053 2.073109 4.969566 3.220817 3.368304 2.231288 1.100308 4.466434 5.508615 5.464434 6.851025 6.757136 7.903056 7.882594 4.080025 2.793732 2.471873 0.000000 9.085352 4.273782 2.132845 4.621665 2.743721 2.861281 2.211885 1.106705 4.034902 5.056401 5.159881 6.338772 6.490698 7.437498 7.524311 3.103444 2.482399 3.111796 1.814582 0.000000 2.956157 4.631380 5.161519 2.635183 4.030093 4.780881 6.191863 6.317615 2.702310 2.164251 3.435390 1.094142 3.937554 2.191294 3.460896 4.859238 6.977864 6.502141 7.168677 6.601334 0.000000 4.976540 2.634524 6.017693 5.796576 4.819242 4.002971 5.025952 6.269629 4.711848 3.452865 2.168537 3.937649 1.093405 3.437124 2.185650 4.137177 5.370172 4.848337 7.015718 6.853343 5.030605 0.000000 2.914364 4.601147 7.438899 6.178439 6.104370 5.750355 7.063391 8.048381 5.425864 3.930682 3.429907 3.446404 2.178552 2.179731 1.093602 5.740789 7.528974 7.013051 8.876712 8.542549 4.361003 2.528012 0.000000 C10H8ClNO3 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 0 217.5648999999999 AuxInfo=1/0/N:15,13,7,8,12,14,10,11,6,9,1,5,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:23ClOOO1NCCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s2s5;s6;s3s7;s4s5;s9;s2s10;s10;s11;s1s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3949082 0.2939925 0.2471426 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= 6105 NPrTT= 31214 LenC2= 5508 LenP2D= 18762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1125.11762935168 -1124.38400619556 0.733623156114 -1124.95612396744 -0.572117771876 -1125.34122269512 -0.385098727677 -1125.35519592513 -0.013973230016 -1125.37350448657 -0.018308561436 -1125.37391418952 -0.000409702949 -1125.37419079033 -0.000276600813 -1125.37422414638 -0.000033356050 -1125.37422700186 -0.000002855475 -1125.37436234973 -0.000135347874 -1125.37436218152 0.000000168205 -1125.37436244060 -0.000000259078 -1125.37436260791 -0.000000167303 -1125.37436265956 -0.000000051659 -1125.37436266448 -0.000000004917 -1125.37436266463 -0.000000000149 -1125.37436266466 -0.000000000034 -1125.37436266466 0.000000000007 -1125.37436266 19 1.121089880625e+03 -4.761313871166e+03 1.457863304251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 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= 9.34D-15 1.39D-09 XBig12= 4.01D+02 9.72D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 1.08D+02 1.66D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 6.02D-01 1.57D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 8.40D-04 3.75D-03. 62 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 2.34D-07 3.62D-05. 10 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 1.92D-11 5.27D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 3.95D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.609 3.461 130.348 1.644 -1.545 65.327 355.393 18.845 295.271 1.171 -2.332 107.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1125.600S Tue May 2 02:57:28 2017 -100.70900 -18.83039 -18.82277 -18.74652 -14.08689 -10.03064 -10.01900 -9.99399 -9.98120 -9.97852 -9.94620 -9.94392 -9.94072 -9.93604 -9.93569 -9.18799 -7.01387 -6.99994 -6.99962 -1.02831 -0.99589 -0.94938 -0.82902 -0.82416 -0.77959 -0.75444 -0.71705 -0.68650 -0.63496 -0.60802 -0.59124 -0.56920 -0.53413 -0.51229 -0.49910 -0.46601 -0.45318 -0.43825 -0.42610 -0.41463 -0.41209 -0.40452 -0.38446 -0.37319 -0.36683 -0.36508 -0.35743 -0.34840 -0.34087 -0.33128 -0.31276 -0.29229 -0.27538 -0.27503 -0.25396 -0.21999 -0.21709 -0.20170 -0.09587 -0.05775 -0.03364 -0.01929 0.00400 0.02796 0.03852 0.06992 0.07752 0.08330 0.09880 0.10269 0.12108 0.12586 0.13722 0.14348 0.14584 0.16715 0.17287 0.18706 0.19542 0.20892 0.21047 0.22449 0.23596 0.24400 0.25123 0.26409 0.26797 0.27743 0.28247 0.29539 0.31120 0.31735 0.33199 0.33379 0.33718 0.34533 0.35252 0.36504 0.37500 0.37831 0.38858 0.39261 0.40077 0.41576 0.42332 0.43647 0.44561 0.45006 0.46096 0.48613 0.51930 0.52302 0.56266 0.59400 0.59971 0.60987 0.62411 0.64459 0.66001 0.67741 0.68219 0.69107 0.75087 0.77762 0.78810 0.79530 0.82655 0.83731 0.84635 0.86055 0.89225 0.90606 0.90847 0.92026 0.93692 0.95884 0.96242 0.99744 1.00424 1.03825 1.06291 1.06961 1.09690 1.11716 1.12823 1.15215 1.16818 1.20459 1.28429 1.29572 1.41025 1.47627 1.67566 1.68426 1.76860 5.87019 5.90197 5.90443 8.80633 22.24461 22.43989 22.46440 22.51423 22.53383 22.56314 22.59951 22.63129 22.66798 22.75314 31.46066 41.47474 41.53514 41.55065 217.70914 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 O O O N C C C C C C C C C C H H H H H H H H -0.046779 -0.245846 -0.160660 -0.230340 -0.096906 -0.056212 -0.483923 -0.296899 0.175028 0.108041 0.227987 -0.305858 -0.347738 -0.121611 -0.183772 0.269339 0.242985 0.267186 0.243710 0.222818 0.294809 0.262330 0.262310 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 Cl O O O N C C C C C C C C C C -0.046779 -0.245846 -0.160660 -0.230340 -0.096906 0.213127 0.026248 0.169629 0.175028 0.108041 0.227987 -0.011049 -0.085408 -0.121611 0.078538 0.00000 1.42096498e+00 2.15955251e+00 7.57056927e-01 2.09608829e+02 3.46119184e+00 1.30347723e+02 1.64447534e+00 -1.54490463e+00 6.53273720e+01 -4.9763 -0.0007 0.0007 0.0025 5.5925 8.9344 55.5591 79.7170 125.0463 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 55.5567 79.7167 125.0458 148.1204 157.2394 175.6795 229.0712 264.5080 305.0318 326.8015 341.1113 414.7019 427.2951 460.5587 500.0093 521.5092 583.4537 613.9214 636.4546 661.2713 670.5698 722.5702 748.1637 814.0625 825.2669 852.0578 865.5451 889.5378 913.7655 938.6988 952.3438 983.1337 1023.8190 1067.0203 1087.2552 1097.8990 1116.4731 1161.1208 1177.7208 1189.3939 1203.2723 1245.4468 1272.8738 1291.6254 1299.4571 1334.7577 1363.0872 1377.7495 1403.8910 1449.5133 1460.1847 1469.9346 1567.1406 1603.0277 1617.7576 2995.2996 3004.0137 3045.8415 3113.9107 3125.2468 3163.4471 3169.9560 3182.4109 7.5398 3.9896 6.3772 7.7899 7.7342 5.6575 3.3936 4.5193 11.1111 7.3992 6.6455 4.6630 6.0312 5.0662 7.3586 3.9882 3.0200 4.2633 6.5866 8.4206 7.0063 4.6728 4.5291 3.5773 1.8018 3.4742 2.7433 3.9236 1.4690 3.1084 1.3495 3.3058 2.4992 1.9711 3.6782 2.5100 2.6729 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