Gaussian 09 GINC-KIMIK2065 CBGUSER 000238021 EM64L-G09RevD.01 9-Jan-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 285.89558299999993 0 1 AuxInfo=1/0/N:13,14,1,2,11,12,7,8,10,9,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.2,10.2,11.2,12.4,13.4,14.4/rA:26ClClP4P4P4N2NNN2N2NNCCHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s3;s3;s3s5;s4s5;s4;s4;s7;s8;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12482.inp" -scrdir="/scratch/" chk=000238021.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 000238021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 31 31 31 14 14 14 14 14 14 14 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 30.9737634 30.9737634 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 2 2 2 2 2 2 2 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 4 4 4 4 5 5 7 7 8 8 11 11 12 12 13 13 13 14 14 14 5 5 6 7 8 9 6 10 11 12 9 10 13 15 14 16 17 18 19 20 21 22 23 24 25 26 2.0121 1.9963 1.6925 1.756 1.7472 1.7059 1.674 1.6981 1.7623 1.7547 1.6544 1.665 1.4874 1.0399 1.4887 1.043 1.0287 1.0302 1.0311 1.0312 1.1056 1.1051 1.1084 1.1039 1.1085 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 6 7 7 8 6 6 6 10 10 11 1 1 1 2 2 9 3 3 3 13 3 3 14 3 4 4 4 17 4 4 19 7 7 7 21 21 22 8 8 8 24 24 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 9 8 9 9 10 11 12 11 12 12 2 9 10 9 10 10 4 13 15 15 14 16 16 5 5 17 18 18 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.1985 109.868 112.8624 102.2869 109.4799 109.619 116.0244 109.9158 108.9302 106.7411 109.0277 105.7016 99.8683 109.0073 109.3337 109.1863 108.3435 119.3393 121.1846 112.9451 113.8156 110.4786 111.9311 113.1398 110.3735 123.3752 119.1113 114.9829 114.6924 107.3182 114.5782 114.617 107.8494 108.4048 115.756 110.5627 107.1325 105.611 108.8398 115.3005 110.4785 108.2275 108.6745 107.5583 106.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 6 6 8 8 9 9 6 6 7 7 9 9 6 7 8 10 11 12 6 11 12 6 6 10 10 12 12 6 6 10 10 11 11 1 2 10 1 2 9 3 3 3 15 15 15 3 3 3 16 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 6 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 13 15 13 15 13 15 14 16 14 16 14 16 5 5 5 3 3 3 5 5 5 17 18 17 18 17 18 19 20 19 20 19 20 3 3 3 4 4 4 21 22 23 21 22 23 24 25 26 24 25 26 95.595 -151.3355 -28.6642 -78.8746 48.1482 163.445 -69.5322 47.2428 174.2656 52.4752 177.9397 171.8059 -62.7296 -72.0925 53.372 13.2298 -112.5076 136.04 34.2208 -86.9665 157.6573 -22.9282 99.9406 -146.3139 -68.1143 166.7377 165.2806 40.1326 49.2908 -75.8572 -2.7977 -128.2706 124.7143 -0.7587 -120.8637 113.6634 122.4239 -129.4088 -4.1102 -117.6563 134.4243 8.7242 -176.4739 63.1782 -61.15 54.758 -65.5899 170.0819 65.78 -57.9027 -173.7571 -61.1921 175.1252 59.2707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 38000 LenC2= 7298 LenP2D= 21272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.31D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00112 0.00214 0.00311 0.00458 0.00549 0.00782 0.01117 0.01239 0.01346 0.01431 0.01533 0.01792 0.06383 0.06935 0.06950 0.06995 0.07485 0.07535 0.08084 0.09615 0.09910 0.10436 0.11707 0.12345 0.13501 0.14321 0.14806 0.14971 0.15213 0.15710 0.15941 0.15999 0.16010 0.16032 0.16057 0.16069 0.16519 0.16539 0.17838 0.19104 0.19667 0.20679 0.21503 0.22240 0.22844 0.25686 0.28180 0.29706 0.30144 0.30670 0.30991 0.32799 0.32852 0.33024 0.33064 0.33182 0.33375 0.33514 0.33700 0.34198 0.35845 0.36510 0.39257 0.40994 0.41172 0.42497 0.42601 0.42639 0.43275 0.44098 0.49527 RFO step: Lambda=-3.02870765D-08. 1 2 0.00132193 0.00000093 0.00000076 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4.33598 4.25839 3.23639 3.26107 3.24329 3.31094 3.22654 3.30954 3.23600 3.22906 3.17533 3.17962 2.78413 1.93293 2.78112 1.93367 1.92361 1.92439 1.92431 1.92576 2.08584 2.09491 2.08454 2.09407 2.08264 2.08642 2.08831 1.81446 2.02174 1.72952 1.80791 1.98633 2.04705 2.07998 1.79510 1.74970 2.01863 1.76472 1.69581 1.89933 1.86469 1.88456 1.91111 2.15330 2.14403 2.15229 2.01023 2.05456 2.15680 1.99296 2.05043 2.07870 2.07074 2.11910 2.07322 2.08129 2.08412 2.08877 2.06302 1.90507 1.97514 1.90217 1.89893 1.88013 1.90013 1.97235 1.89011 1.90482 1.90550 1.90096 1.88837 1.81765 -2.55958 -0.36693 -1.63914 1.11010 2.69181 -0.84214 0.64384 -2.89011 0.61215 -2.96809 2.77258 -0.80766 -1.60283 1.10011 0.27614 -2.04584 2.37822 0.26249 -1.85203 2.49878 -0.06203 2.21725 -2.18610 -1.09256 1.89960 2.93242 -0.35860 0.85645 -2.43458 -0.52366 2.94908 1.73034 -1.08011 -2.68203 0.79070 2.10380 -2.35683 -0.09936 -2.23035 2.23415 -0.01221 -2.64859 1.51729 -0.59948 0.89460 -1.22270 2.94372 1.49985 -0.61344 -2.66547 -1.18980 2.98008 0.92806 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00005 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00020 0.00015 -0.00012 -0.00016 0.00003 -0.00010 -0.00014 0.00009 -0.00003 0.00013 0.00000 0.00021 -0.00005 -0.00004 -0.00006 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00024 0.00014 0.00013 0.00014 -0.00024 0.00010 0.00005 -0.00008 0.00009 0.00016 -0.00005 -0.00023 -0.00008 -0.00024 0.00003 0.00003 0.00016 0.00006 0.00018 0.00006 0.00019 0.00017 0.00009 0.00014 0.00002 0.00015 -0.00014 -0.00026 0.00026 0.00005 -0.00012 -0.00008 -0.00015 0.00003 -0.00004 -0.00007 -0.00002 0.00009 0.00001 0.00000 -0.00008 0.00007 0.00000 0.00003 -0.00002 0.00076 0.00093 0.00124 -0.00059 0.00065 -0.00076 0.00048 -0.00084 0.00040 -0.00059 0.00005 -0.00075 -0.00011 -0.00092 -0.00028 -0.00220 -0.00175 -0.00183 -0.00042 -0.00063 -0.00037 0.00051 0.00058 0.00039 -0.00117 -0.00074 -0.00132 -0.00090 -0.00125 -0.00082 -0.00013 0.00112 -0.00003 0.00123 0.00001 0.00127 0.00230 0.00212 0.00245 -0.00130 -0.00129 -0.00157 0.00041 0.00044 0.00049 -0.00086 -0.00083 -0.00078 0.00078 0.00084 0.00087 0.00009 0.00015 0.00018 -0.00007 0.00008 -0.00002 -0.00002 -0.00006 0.00002 -0.00004 0.00007 -0.00006 0.00005 -0.00004 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00006 -0.00002 0.00002 0.00000 0.00006 0.00000 -0.00004 0.00010 -0.00007 0.00004 -0.00004 0.00008 0.00000 -0.00015 0.00005 0.00000 0.00003 0.00012 0.00006 0.00003 -0.00006 0.00007 -0.00002 0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00009 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00010 0.00001 0.00000 -0.00004 -0.00004 0.00043 0.00042 0.00044 -0.00006 0.00001 0.00000 0.00007 -0.00008 -0.00001 -0.00020 0.00010 -0.00020 0.00011 -0.00017 0.00014 -0.00001 -0.00002 -0.00006 -0.00087 -0.00073 -0.00073 0.00089 0.00077 0.00070 -0.00033 -0.00075 -0.00024 -0.00066 -0.00025 -0.00066 -0.00018 0.00010 -0.00006 0.00021 -0.00015 0.00012 -0.00015 -0.00003 0.00005 -0.00037 -0.00040 -0.00050 -0.00003 -0.00001 -0.00003 -0.00012 -0.00010 -0.00012 0.00048 0.00043 0.00042 0.00019 0.00014 0.00013 -0.00028 0.00023 -0.00014 -0.00018 -0.00003 -0.00008 -0.00018 0.00016 -0.00009 0.00019 -0.00004 0.00016 -0.00002 -0.00004 -0.00004 -0.00003 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00023 0.00008 0.00010 0.00016 -0.00024 0.00016 0.00005 -0.00012 0.00019 0.00009 -0.00001 -0.00027 0.00000 -0.00024 -0.00012 0.00009 0.00016 0.00008 0.00030 0.00012 0.00022 0.00011 0.00016 0.00012 0.00009 0.00016 -0.00015 -0.00025 0.00024 0.00001 -0.00009 -0.00018 -0.00018 0.00001 -0.00002 -0.00005 -0.00003 0.00009 0.00001 -0.00004 0.00002 0.00008 0.00000 -0.00001 -0.00006 0.00119 0.00135 0.00168 -0.00064 0.00066 -0.00076 0.00055 -0.00092 0.00039 -0.00079 0.00015 -0.00095 0.00000 -0.00109 -0.00014 -0.00221 -0.00177 -0.00189 -0.00129 -0.00136 -0.00110 0.00140 0.00135 0.00109 -0.00150 -0.00149 -0.00157 -0.00155 -0.00150 -0.00149 -0.00031 0.00123 -0.00009 0.00144 -0.00014 0.00139 0.00215 0.00209 0.00251 -0.00167 -0.00168 -0.00208 0.00038 0.00043 0.00047 -0.00098 -0.00093 -0.00089 0.00126 0.00127 0.00129 0.00028 0.00029 0.00031 4.33570 4.25862 3.23625 3.26088 3.24326 3.31085 3.22636 3.30970 3.23591 3.22925 3.17529 3.17978 2.78411 1.93289 2.78108 1.93365 1.92361 1.92438 1.92434 1.92580 2.08584 2.09492 2.08453 2.09407 2.08266 2.08642 2.08808 1.81454 2.02185 1.72968 1.80767 1.98649 2.04711 2.07986 1.79529 1.74979 2.01863 1.76446 1.69581 1.89909 1.86458 1.88465 1.91127 2.15338 2.14433 2.15241 2.01045 2.05467 2.15696 1.99308 2.05052 2.07886 2.07060 2.11885 2.07347 2.08129 2.08403 2.08859 2.06284 1.90508 1.97511 1.90212 1.89890 1.88022 1.90014 1.97232 1.89013 1.90491 1.90551 1.90096 1.88831 1.81884 -2.55823 -0.36525 -1.63978 1.11076 2.69105 -0.84160 0.64293 -2.88972 0.61136 -2.96794 2.77164 -0.80766 -1.60391 1.09997 0.27393 -2.04761 2.37633 0.26120 -1.85339 2.49767 -0.06063 2.21860 -2.18502 -1.09406 1.89812 2.93085 -0.36016 0.85494 -2.43607 -0.52397 2.95030 1.73025 -1.07867 -2.68217 0.79210 2.10595 -2.35474 -0.09685 -2.23202 2.23246 -0.01429 -2.64822 1.51772 -0.59901 0.89362 -1.22363 2.94283 1.50112 -0.61217 -2.66418 -1.18952 2.98037 0.92836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.005160 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.700357e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 4 4 4 4 5 5 7 7 8 8 11 11 12 12 13 13 13 14 14 14 5 5 6 7 8 9 6 10 11 12 9 10 13 15 14 16 17 18 19 20 21 22 23 24 25 26 2.2945 2.2534 1.7126 1.7257 1.7163 1.7521 1.7074 1.7513 1.7124 1.7087 1.6803 1.6826 1.4733 1.0229 1.4717 1.0233 1.0179 1.0183 1.0183 1.0191 1.1038 1.1086 1.1031 1.1081 1.1021 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 6 7 7 8 6 6 6 10 10 11 1 1 1 2 2 9 3 3 3 13 3 3 14 3 4 4 4 17 4 4 19 7 7 7 21 21 22 8 8 8 24 24 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 9 8 9 9 10 11 12 11 12 12 2 9 10 9 10 10 4 13 15 15 14 16 16 5 5 17 18 18 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 119.6511 103.9608 115.8374 99.0939 103.5856 113.8083 117.2875 119.1741 102.8515 100.2504 115.6592 101.1113 97.1626 108.8238 106.839 107.9774 109.4986 123.375 122.8439 123.3171 115.1775 117.7174 123.5755 114.1884 117.481 119.1007 118.6448 121.4154 118.7868 119.2489 119.411 119.6779 118.2025 109.1524 113.167 108.9861 108.8008 107.7232 108.8694 113.0074 108.2955 109.1384 109.1774 108.917 108.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 6 6 8 8 9 9 6 6 7 7 9 9 6 7 8 10 11 12 6 11 12 6 6 10 10 12 12 6 6 10 10 11 11 1 2 10 1 2 9 3 3 3 15 15 15 3 3 3 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 6 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 10 10 10 13 13 13 13 13 13 14 14 14 14 14 4 4 4 13 15 13 15 13 15 14 16 14 16 14 16 5 5 5 3 3 3 5 5 5 17 18 17 18 17 18 19 20 19 20 19 20 3 3 3 4 4 4 21 22 23 21 22 23 24 25 26 24 25 104.1435 -146.6531 -21.0234 -93.9156 63.6039 154.2292 -48.2513 36.8895 -165.591 35.0738 -170.0592 158.8573 -46.2757 -91.8352 63.0319 15.8216 -117.218 136.2619 15.0394 -106.1135 143.1694 -3.5542 127.0392 -125.2544 -62.5989 108.8393 168.0153 -20.5465 49.0707 -139.4911 -30.0033 168.9697 99.1412 -61.8858 -153.6691 45.3039 120.539 -135.0364 -5.6929 -127.7894 128.0071 -0.6997 -151.7532 86.9343 -34.3475 51.257 -70.0555 168.6628 85.9353 -35.1477 -152.7203 -68.1707 170.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.89558299999993 AuxInfo=1/0/N:13,14,1,2,11,12,7,8,10,9,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.2,10.2,11.2,12.4,13.4,14.4/rA:26ClClP4P4P4N2NNN2N2NNCCHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s3;s3;s3s5;s4s5;s4;s4;s7;s8;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.067676 0.000000 4.371038 4.421593 0.000000 4.288262 4.411070 2.932700 0.000000 2.012117 1.996297 2.958492 2.899434 0.000000 4.898847 4.769236 1.692454 1.674007 3.295856 0.000000 4.847162 5.775663 1.756029 3.941359 4.080611 2.862479 0.000000 5.793114 5.191520 1.747203 4.338490 4.260081 2.815503 2.728040 0.000000 2.992349 2.982145 1.705942 3.309514 1.654435 2.831630 2.826988 2.822150 0.000000 3.006507 2.974811 3.410386 1.698091 1.664992 2.860110 4.564022 4.837135 2.865096 0.000000 4.527454 5.646821 3.809777 1.762278 3.860860 2.813847 4.072286 5.407066 4.258210 2.777247 0.000000 5.755253 5.323651 4.362216 1.754703 4.286152 2.790548 5.480939 5.410904 4.838458 2.811649 2.803269 0.000000 4.133903 5.837171 2.707882 3.999843 3.957801 3.515115 1.487428 4.074963 3.147935 4.398883 3.616530 5.672150 0.000000 6.279060 4.920558 2.685511 4.519696 4.471734 3.169882 4.087499 1.488718 3.375809 4.898865 5.935277 5.208705 5.326665 0.000000 5.783211 6.656015 2.374842 4.253235 4.944879 3.049209 1.039931 3.028996 3.751100 5.187992 4.237000 5.607730 2.091944 4.375213 0.000000 5.925941 5.398233 2.360701 5.174212 4.603788 3.737653 2.959847 1.043022 3.019150 5.467683 6.157292 6.362286 4.261313 2.094119 3.375939 0.000000 5.537893 6.583743 4.314334 2.386481 4.818035 3.147821 4.412733 5.769493 5.053299 3.696071 1.028738 2.967477 4.068907 6.313109 4.332609 6.579101 0.000000 4.425860 5.768489 4.644768 2.384059 4.087539 3.722147 4.911547 6.294650 4.803708 2.895662 1.030189 3.173721 4.242209 6.767266 5.158008 7.004887 1.658478 0.000000 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4.573657 2.199905 3.115717 4.633298 6.170421 5.351520 5.637743 1.103912 5.058884 2.531953 6.692703 6.888844 5.085804 5.596990 6.557072 6.005975 5.581064 0.000000 6.504959 5.126994 2.883217 4.001871 4.586792 2.721891 4.361876 2.144699 3.769313 4.622905 5.487334 4.384538 5.536399 1.108495 4.511773 3.012275 5.763817 6.326993 3.865032 4.836576 6.429364 5.702685 5.812985 1.797500 0.000000 7.308804 5.842251 3.646918 5.567618 5.539092 4.152654 4.829648 2.113932 4.377113 5.997397 6.953545 6.136272 6.173357 1.105732 4.997749 2.416500 7.258773 7.817109 5.633061 6.565940 6.927370 6.619565 6.361038 1.782620 1.770411 0.000000 0.4414910 0.3472650 0.3150000 -14.02003 -14.01303 -14.00946 -14.00688 -13.98650 -13.98401 -13.97692 -9.92558 -9.91524 -9.20416 -9.19694 -7.02928 -7.02170 -7.01574 -7.01562 -7.00873 -7.00868 -6.49009 -6.47362 -6.46514 -4.70659 -4.70603 -4.70403 -4.69048 -4.68954 -4.68898 -4.68196 -4.68109 -4.68042 -0.90327 -0.86606 -0.85978 -0.81853 -0.80080 -0.79557 -0.78238 -0.77275 -0.76379 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72127 -100.71410 -76.51322 -76.50363 -76.49480 -14.02003 -14.01303 -14.00946 -14.00688 -13.98650 -13.98401 -13.97692 -9.92558 -9.91524 -9.20416 -9.19694 -7.02928 -7.02170 -7.01574 -7.01562 -7.00873 -7.00868 -6.49009 -6.47362 -6.46514 -4.70659 -4.70603 -4.70403 -4.69048 -4.68954 -4.68898 -4.68196 -4.68109 -4.68042 -0.90327 -0.86606 -0.85978 -0.81853 -0.80080 -0.79557 -0.78238 -0.77275 -0.76379 -0.64101 -0.60503 -0.59436 -0.58227 -0.50483 -0.49661 -0.47535 -0.45515 -0.44955 -0.44685 -0.43028 -0.42749 -0.42466 -0.41905 -0.39819 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0.03243 0.09851 -0.13976 -0.09854 -0.01638 -0.02274 -0.00907 0.00607 0.02080 0.00771 -0.02059 0.04353 -0.15904 -0.01142 -0.00667 -0.14354 0.04592 0.00944 0.01308 0.03300 0.00937 -0.00050 0.00890 0.04027 -0.00238 -0.00801 -0.03220 -0.00172 -0.00089 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74387 1.22398 0.97443 1.01173 1.08778 0.91811 1.79529 1.79354 1.79992 0.22733 0.22740 0.22734 0.83447 0.81298 0.88973 0.81216 0.76843 0.90079 0.74387 1.22397 0.97445 1.01162 1.09015 0.91760 1.80061 1.80205 1.78609 0.22703 0.22696 0.22778 0.90116 0.91928 0.72090 0.91772 0.93454 0.61405 0.74217 1.22743 0.95309 1.02842 0.99729 0.31590 1.83041 1.82942 1.83130 0.16552 0.16580 0.16545 0.56905 0.55906 0.57783 0.25196 0.29638 0.34090 0.74215 1.22748 0.95223 1.02986 1.00329 0.29399 1.83050 1.83051 1.83067 0.16551 0.16551 0.16570 0.57037 0.57109 0.56932 0.24010 0.30101 0.32136 0.74222 1.22737 0.95268 1.02788 1.01171 0.49826 1.83228 1.83177 1.83071 0.16352 0.16373 0.16291 0.60489 0.60111 0.59874 0.38704 0.41659 0.39730 1.15963 0.83064 0.82639 0.98854 0.93845 0.94564 1.08585 0.27715 0.32104 0.44858 1.15940 0.83098 0.82709 0.83771 0.97359 1.09531 0.96861 0.22969 0.37923 0.25688 1.15943 0.83095 0.83044 0.84873 1.04969 0.96677 1.01470 0.38983 0.18826 0.29550 1.15971 0.83053 0.83599 0.98160 0.86470 1.05226 1.03442 0.10468 0.41619 0.42058 1.15972 0.83052 0.84039 0.96655 1.01329 0.93493 1.00131 0.38550 0.25720 0.33138 1.15938 0.83106 0.82949 0.85577 0.97779 1.16987 0.92394 0.24113 0.56345 0.24422 1.15936 0.83109 0.82781 0.85675 0.97859 0.92952 1.17057 0.24191 0.28872 0.55732 1.17424 0.81443 0.72790 0.71685 0.84969 0.93190 0.90418 0.14235 0.19535 0.18829 1.17425 0.81444 0.73009 0.69855 0.95497 0.87294 0.85426 0.21879 0.16236 0.13841 0.48674 0.19420 0.48339 0.18386 0.49057 0.19108 0.48768 0.18676 0.48535 0.18000 0.48471 0.17819 0.51113 0.25687 0.50738 0.22193 0.50581 0.22763 0.51122 0.25126 0.50583 0.22819 0.51078 0.25349 1.8923 -2.7641 1.7716 3.7895 -123.5831 -116.3263 -111.2156 3.0830 -7.0433 2.8025 -6.5414 0.7154 5.8261 3.0830 -7.0433 2.8025 38.1183 -51.7100 111.7861 7.4525 0.3223 21.9515 28.5490 -8.2248 23.7394 4.0452 -2319.9471 -1483.2876 -1610.9693 85.0225 -188.3462 40.7254 188.9619 -148.6097 87.5781 -644.0202 -573.8324 -542.1578 27.6016 -41.9801 42.0038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.89558299999993 AuxInfo=1/0/N:13,14,11,12,7,8,10,9,6,5,4,3;1;2/E:(1,2)(3,4)(5,6);;/CRV:7.2,8.2,9.2,10.2,11.4,12.4;;/rA:26Cl0Cl0P4P4P2N2NNN2N2NNCCHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s3s5;s4s5;s4;s4;s7;s8;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.410589 0.000000 4.598924 4.690520 0.000000 4.634399 4.649337 3.003361 0.000000 2.294501 2.253442 2.959196 2.953554 0.000000 5.175529 5.099994 1.712623 1.707414 3.342239 0.000000 4.911840 5.914621 1.725682 4.189851 4.008814 2.972418 0.000000 6.093719 5.528072 1.716275 4.259422 4.312063 2.701287 2.619123 0.000000 3.252107 3.199810 1.752072 3.449144 1.680313 2.935694 2.732794 2.905701 0.000000 3.214432 3.231135 3.463395 1.751332 1.682583 2.953679 4.624239 4.882469 2.960606 0.000000 5.008628 5.881699 4.189024 1.712415 4.026469 2.949259 4.860251 5.593717 4.676685 2.658359 0.000000 6.106017 5.387751 4.216773 1.708745 4.249022 2.670757 5.584730 5.004954 4.768891 2.928934 2.641964 0.000000 4.226225 6.058571 2.818082 4.697186 4.065715 3.926884 1.473300 4.002536 3.121536 4.775199 5.020305 6.298114 0.000000 7.008306 5.791160 2.811633 4.512348 4.948200 3.097337 4.020064 1.471704 3.831445 5.274905 6.002916 4.744840 5.404813 0.000000 5.907411 6.843596 2.350764 4.697472 4.950641 3.300867 1.022863 2.748606 3.664457 5.407572 5.269525 5.939754 2.149114 4.070858 0.000000 6.339362 5.871236 2.330624 5.154511 4.777548 3.631224 2.715880 1.023256 3.188307 5.601078 6.437803 5.998369 4.004328 2.145414 2.805342 0.000000 5.990079 6.837620 4.752088 2.405349 4.991174 3.353005 5.315858 6.007213 5.494318 3.630413 1.017928 2.876503 5.561289 6.334090 5.550052 6.883199 0.000000 4.449924 5.834716 4.554788 2.376738 3.943704 3.618046 5.033119 6.114406 4.767953 2.684868 1.018345 3.506422 4.894476 6.680000 5.544286 6.870878 1.756753 0.000000 6.655035 5.507281 4.232729 2.380272 4.594553 2.775088 5.726439 4.671380 4.881580 3.539480 3.567590 1.018302 6.629932 4.135958 6.014964 5.676366 3.748534 4.451579 0.000000 6.468889 5.771818 5.155875 2.383833 4.793475 3.629366 6.476874 6.014069 5.558541 3.284739 2.825430 1.019070 7.070575 5.733103 6.857045 7.000525 2.976257 3.591543 1.748220 0.000000 4.973160 6.889000 3.682738 5.786136 5.029499 4.909535 2.110921 4.563128 3.962518 5.855210 6.074077 7.362328 1.103777 6.022198 2.463105 4.340859 6.560816 5.923865 7.651779 8.153838 0.000000 4.320216 6.490675 3.335449 4.515924 4.340518 3.998817 2.164408 4.691770 3.754166 4.705608 4.458600 6.140397 1.108580 6.002269 2.630231 4.861465 4.919230 4.234386 6.610868 6.819638 1.798880 0.000000 3.252674 5.201457 2.900416 4.640180 3.340633 4.112258 2.108291 4.207087 2.544769 4.318031 5.091913 6.285874 1.103089 5.557981 3.014394 4.194796 5.796169 4.858183 6.639975 7.011046 1.782254 1.799092 0.000000 6.974336 5.258398 3.320167 4.859431 4.856219 3.703082 4.679924 2.160721 3.851342 5.325846 6.482047 5.004133 5.954363 1.108137 4.900111 2.612665 6.920120 7.111730 4.336005 5.930886 6.584591 6.622588 5.916001 0.000000 7.015403 5.845615 2.889304 3.822425 4.871988 2.526524 4.242519 2.097336 4.048884 4.838450 5.274913 3.805846 5.593321 1.102085 4.282201 3.006242 5.515719 6.052826 3.147642 4.784497 6.339406 6.005426 5.785222 1.801363 0.000000 8.027456 6.850848 3.678056 5.461651 6.023562 3.959945 4.588635 2.109586 4.815468 6.343044 6.859961 5.590416 6.034893 1.104084 4.417736 2.468596 7.083127 7.577813 4.917025 6.570630 6.520975 6.650375 6.313226 1.800074 1.787042 0.000000 0.4148777 0.3147894 0.2787995 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 38000 LenC2= 7182 LenP2D= 20783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.50D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2408.65493876240 -2408.34908804655 0.305850715857 -2409.13846872658 -0.789380680037 -2409.30866482782 -0.170196101235 -2409.37382703128 -0.065162203466 -2409.40817407918 -0.034347047894 -2409.40828746970 -0.000113390522 -2409.40913052813 -0.000843058427 -2409.40915233795 -0.000021809828 -2409.40915861258 -0.000006274627 -2409.40888219960 0.000276412979 -2409.40888427956 -0.000002079960 -2409.40888410737 0.000000172189 -2409.40888440131 -0.000000293938 -2409.40888443609 -0.000000034775 -2409.40888443979 -0.000000003700 -2409.40888444005 -0.000000000269 -2409.40888444011 -0.000000000051 -2409.40888444008 0.000000000024 -2409.40888444 19 2.402314629563e+03 -9.214838198730e+03 2.648607685907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.44503614e-01 -1.08748713e+00 6.97018745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 15 15 15 7 7 7 7 7 7 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.051289966 0.057052614 0.028699253 -0.022350052 -0.009588334 -0.077962898 0.009006357 0.007174446 0.008106751 -0.000677125 -0.003306515 0.007612396 0.061750828 -0.040190715 0.046369941 0.014301003 -0.013724259 0.001645023 -0.004779512 -0.001553239 0.003573772 -0.009798520 -0.003139037 -0.008658890 0.009764139 0.012786524 -0.003226323 -0.014249604 -0.011760280 0.002461619 -0.005975611 -0.005973232 0.003389842 0.005140880 -0.004303658 -0.016336686 -0.003076155 0.017296133 0.006635566 0.014420600 -0.011566348 -0.004468546 -0.001335754 0.001312674 -0.012041297 -0.002899700 -0.006240406 0.012169101 0.007108064 0.001403742 -0.002263327 -0.001552694 0.005517024 -0.006082428 0.002713591 0.004147217 0.005933948 -0.004944268 0.004725002 0.005817315 0.001845513 -0.000127426 -0.000897736 -0.000419114 -0.005421296 -0.002271511 0.002987447 -0.004079414 -0.000575329 -0.004402694 0.003036644 0.000225965 -0.001042309 0.005550224 0.001502439 -0.000245341 0.000971915 0.000642040 0.077962898 0.017652738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2409.46885181110 -2409.46887255108 -0.000020739978 -2409.46886795724 0.000004593837 -2409.46887359289 -0.000005635649 -2409.46887369951 -0.000000106615 -2409.46887378451 -0.000000085009 -2409.46887378628 -0.000000001766 -2409.46887378646 -0.000000000180 -2409.46887378642 0.000000000045 -2409.46887378649 -0.000000000070 -2409.46887379 10 2.401575575360e+03 -9.085433885603e+03 2.584834318785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689386 -100.681954 -76.509810 -76.501566 -76.494614 -14.022367 -14.017344 -14.016601 -14.012270 -13.998602 -13.998556 -13.988234 -9.933359 -9.928881 -9.167599 -9.160094 -6.993450 -6.985365 -6.979839 -6.979819 -6.972765 -6.972584 -6.478590 -6.470930 -6.465209 -4.695207 -4.694583 -4.694381 -4.687523 -4.687043 -4.686497 -4.681824 -4.681129 -4.680825 -0.891297 -0.867810 -0.828932 -0.819898 -0.800361 -0.777471 -0.766485 -0.732110 -0.716962 -0.657090 -0.615435 -0.600659 -0.580471 -0.512433 -0.504026 -0.489786 -0.483526 -0.447925 -0.445477 -0.442543 -0.429825 -0.412577 -0.392532 -0.386967 -0.383057 -0.376496 -0.355971 -0.346660 -0.339798 -0.277102 -0.271554 -0.269960 -0.261929 -0.259694 -0.253019 -0.242792 -0.237278 -0.231733 -0.230630 -0.224310 -0.215518 -0.212664 -0.134642 -0.050351 -0.022871 -0.019813 0.006455 0.018902 0.027990 0.033275 0.057862 0.073338 0.076629 0.086216 0.088215 0.094448 0.101942 0.110130 0.113098 0.127946 0.137856 0.144615 0.148163 0.160298 0.171731 0.176959 0.184126 0.191186 0.240556 0.243411 0.251600 0.264639 0.319695 0.339672 0.345120 0.382577 0.395122 0.397658 0.410648 0.417300 0.429327 0.437451 0.441999 0.448980 0.452066 0.460282 0.478132 0.485019 0.506724 0.515026 0.529273 0.541269 0.550330 0.564930 0.573791 0.582070 0.620465 0.635255 0.645115 0.646984 0.669201 0.688672 0.705814 0.720786 0.731734 0.741837 0.760639 0.782248 0.804184 0.819226 0.843941 0.847375 0.861377 0.874168 0.895207 0.897740 0.905386 0.923482 0.927583 0.948240 0.973415 0.984274 1.019439 1.055064 1.064928 1.070993 1.094466 1.107922 1.115324 1.136800 1.178390 1.230726 1.254641 1.271737 1.340137 1.393846 4.577241 4.628809 4.632845 4.651596 4.679453 4.687073 4.730205 4.749371 4.765695 5.855244 5.887662 5.898025 5.903406 5.917745 5.947602 6.151159 6.201775 6.240000 8.580369 8.600553 22.521936 22.532778 31.388952 31.415010 31.426725 31.436016 31.452085 31.462795 31.515638 166.492850 166.559286 166.602243 217.435239 217.465851 137.017121 137.017172 106.134142 106.133814 106.132994 22.047607 22.047711 22.046811 22.046996 22.046317 22.046423 22.046569 15.959013 15.959043 21.398716 21.398834 20.479504 20.480446 20.498280 20.498237 20.497715 20.497998 15.610157 15.609274 15.607485 14.675303 14.675006 14.678684 14.674450 14.673699 14.677448 14.673129 14.676501 14.673175 1.895641 1.933184 2.019192 1.925817 1.997410 2.118400 2.125734 2.899013 3.183341 1.686440 1.573141 2.076406 2.095808 1.786456 1.515494 1.409132 1.614429 1.678391 1.711977 1.420501 1.798758 1.548935 1.147433 1.781810 1.375691 1.843207 1.371590 1.265800 1.682755 1.837559 2.154277 2.064983 2.113598 1.862061 2.211728 1.935456 1.840439 1.876843 1.828874 1.720358 1.792992 1.730958 3.246936 2.599826 2.913998 2.850369 2.064238 2.163689 2.033926 1.841444 1.930415 1.792901 1.763541 1.528100 1.892782 1.602697 1.704530 1.375323 1.277880 1.731369 1.704491 1.296518 1.237985 1.118681 1.202974 1.607983 1.250052 1.407861 1.414838 1.649085 1.564466 1.618097 2.178309 2.416636 2.876861 2.173289 2.341768 2.278474 2.186755 2.108210 2.412646 2.481815 2.494522 2.175676 2.637420 2.315980 2.510026 2.498807 2.490297 2.445562 2.386712 2.182687 2.301210 2.566262 2.461445 2.358064 2.994180 2.602544 2.615835 2.683410 2.354821 2.689837 2.698927 2.811349 2.600177 3.028519 2.681489 2.564392 2.943593 3.015597 3.047472 3.187490 2.920516 3.003473 3.006680 2.974660 3.050894 3.167530 3.089577 2.975588 3.006093 2.910544 2.935081 2.709915 2.779438 2.939781 2.819669 3.074915 2.608123 2.723040 3.246137 3.336814 3.573817 3.456345 3.604581 3.806699 11.453812 11.479772 11.492386 11.490705 11.514958 11.509938 11.519100 11.512502 11.522212 16.547340 16.520653 16.524659 16.591670 16.532071 16.548883 25.382543 25.383326 25.452420 34.703606 34.723412 57.392287 57.391984 80.075698 80.074693 80.074823 80.073720 80.073119 80.076017 80.076046 431.324929 431.388981 431.440452 561.600516 561.633005 2.401575575360D+03 PT5300.600S Tue Jan 9 11:03:33 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl P P P N N N N N N N C C H H H H H H H H H H H H -0.049278 -0.039834 1.152627 1.189363 0.549292 -0.821915 -0.558493 -0.574310 -0.700672 -0.720787 -0.796101 -0.841641 -0.645169 -0.619044 0.319059 0.332756 0.318352 0.325566 0.334644 0.337101 0.232004 0.270686 0.266564 0.237524 0.265978 0.235729 0.00000 -14.02237 -14.01734 -14.01660 -14.01227 -13.99860 -13.99856 -13.98823 -9.93336 -9.92888 -9.16760 -9.16009 -6.99345 -6.98537 -6.97984 -6.97982 -6.97276 -6.97258 -6.47859 -6.47093 -6.46521 -4.69521 -4.69458 -4.69438 -4.68752 -4.68704 -4.68650 -4.68182 -4.68113 -4.68083 -0.89130 -0.86781 -0.82893 -0.81990 -0.80036 -0.77747 -0.76649 -0.73211 -0.71696 -0.65709 -0.61544 -0.60066 -0.58047 -0.51243 -0.50403 -0.48979 -0.48353 -0.44792 -0.44548 -0.44254 -0.42983 -0.41258 -0.39253 -0.38697 -0.38306 -0.37650 -0.35597 -0.34666 -0.33980 -0.27710 -0.27155 -0.26996 -0.26193 -0.25969 -0.25302 -0.24279 -0.23728 -0.23173 -0.23063 -0.22431 -0.21552 -0.21266 -0.13464 -0.05035 -0.02287 -0.01981 0.00645 0.01890 0.02799 0.03327 0.05786 0.07334 0.07663 0.08622 0.08822 0.09445 0.10194 0.11013 0.11310 0.12795 0.13786 0.14461 0.14816 0.16030 0.17173 0.17696 0.18413 0.19119 0.24056 0.24341 0.25160 0.26464 0.31969 0.33967 0.34512 0.38258 0.39512 0.39766 0.41065 0.41730 0.42933 0.43745 0.44200 0.44898 0.45207 0.46028 0.47813 0.48502 0.50672 0.51503 0.52927 0.54127 0.55033 0.56493 0.57379 0.58207 0.62047 0.63526 0.64511 0.64698 0.66920 0.68867 0.70581 0.72079 0.73173 0.74184 0.76064 0.78225 0.80418 0.81923 0.84394 0.84738 0.86138 0.87417 0.89521 0.89774 0.90539 0.92348 0.92758 0.94824 0.97341 0.98427 1.01944 1.05506 1.06493 1.07099 1.09447 1.10792 1.11532 1.13680 1.17839 1.23073 1.25464 1.27174 1.34014 1.39385 4.57724 4.62881 4.63285 4.65160 4.67945 4.68707 4.73020 4.74937 4.76570 5.85524 5.88766 5.89802 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74387 1.22397 0.97452 1.01265 1.08556 0.93073 1.79534 1.79306 1.79782 0.22891 0.22908 0.22874 0.81575 0.78636 0.84816 0.89822 0.85072 0.93269 0.74388 1.22396 0.97465 1.01241 1.08991 0.92687 1.79898 1.80202 1.78511 0.22832 0.22804 0.22970 0.86657 0.90672 0.68347 0.94689 0.99440 0.70123 0.74215 1.22748 0.95235 1.02977 1.00120 0.27152 1.83062 1.83014 1.83040 0.16549 0.16520 0.16590 0.57043 0.57386 0.56340 0.23240 0.25470 0.34720 0.74213 1.22752 0.95162 1.03112 1.00341 0.25887 1.83021 1.83099 1.83030 0.16513 0.16548 0.16604 0.57651 0.57377 0.56044 0.22966 0.24370 0.31645 0.74231 1.22723 0.95504 1.02729 1.00740 0.56364 1.82984 1.83018 1.82825 0.16551 0.16547 0.16594 0.55414 0.55965 0.53138 0.33076 0.35398 0.45875 1.15982 0.83046 0.84166 1.00955 0.92331 0.91365 1.07656 0.30666 0.28397 0.46596 1.15919 0.83130 0.80788 0.79523 0.97672 1.04955 1.07287 0.25529 0.32885 0.37650 1.15919 0.83129 0.80959 0.80178 1.02616 0.97310 1.10003 0.35165 0.20463 0.41010 1.15998 0.83026 0.86304 0.99966 0.83560 1.01550 1.01629 0.11767 0.40934 0.44021 1.15998 0.83026 0.86394 1.00050 0.96079 0.89736 1.00960 0.38683 0.21743 0.38037 1.15910 0.83148 0.80520 0.81291 1.08663 1.09215 0.97213 0.40859 0.43491 0.30444 1.15913 0.83143 0.80939 0.81834 1.06346 0.95937 1.12136 0.35978 0.29426 0.47644 1.17427 0.81449 0.73277 0.69160 0.89646 0.86720 0.91518 0.17754 0.14605 0.16856 1.17427 0.81450 0.73332 0.68998 0.94433 0.83933 0.89544 0.20091 0.13589 0.15186 0.48948 0.17371 0.48805 0.16407 0.48482 0.16527 0.48088 0.15344 0.48425 0.16703 0.48438 0.16191 0.51128 0.25691 0.51225 0.26623 0.50416 0.21513 0.51143 0.25568 0.50639 0.22785 0.51123 0.25905 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl P P P N N N N N N N C C H H H H H H H H H H H H -0.176164 -0.143151 1.245805 1.296666 0.703234 -0.811581 -0.653365 -0.667526 -0.687558 -0.707041 -0.907542 -0.892949 -0.584107 -0.579829 0.336814 0.347876 0.349911 0.365681 0.348714 0.353709 0.231809 0.221519 0.280709 0.232885 0.265754 0.229724 0.00000 2.25907181e+00 -1.45388809e+00 1.30655190e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7420 -3.6954 3.3209 7.5931 -124.3317 -110.8077 -113.9425 10.6672 -10.1355 4.5113 -7.9711 5.5529 2.4181 10.6672 -10.1355 4.5113 158.7968 -85.4120 94.1164 33.2302 -1.7798 16.3749 42.9802 -23.6043 32.7694 14.5770 -2626.6948 -1752.2004 -1389.8607 194.1745 -184.3802 217.3698 109.7614 -169.2582 40.4288 -781.7162 -641.2980 -520.9750 44.8847 -53.8043 71.5598 0 -2409.4688738 6.268E-9 1.933E-5 -5.9263002,4.128474,1.7978262,7.9308125,-7.5355078,3.3540277 C01 [X(C2H12Cl2N7P3)] 2.2590718 -1.4538881 1.3065519 @ 0.000009288 -0.000000109 0.000000443 0.000007917 0.000011522 -0.000015568 0.000050696 -0.000004265 -0.000013487 0.000069392 -0.000009667 -0.000008246 0.000017838 0.000031314 -0.000012723 -0.000038389 0.000019059 0.000048546 0.000002425 -0.000043392 0.000006675 -0.000038587 0.000003275 -0.000022843 -0.000002952 0.000021911 0.000020327 -0.000063951 -0.000000577 -0.000014699 -0.000003989 -0.000004223 -0.000020193 0.000005053 -0.000010306 -0.000011717 -0.000008795 0.000010878 0.000002017 0.000012139 0.000013957 0.000015779 -0.000005376 0.000004376 0.000010471 0.000008974 -0.000008152 0.000024120 -0.000010715 -0.000009078 -0.000015163 -0.000004585 -0.000002878 -0.000005030 -0.000010524 -0.000000755 -0.000024653 -0.000018936 0.000005322 -0.000021899 0.000007174 -0.000015163 0.000022756 -0.000006341 -0.000009644 0.000010803 0.000005899 -0.000006746 0.000012978 0.000009132 0.000010401 0.000004653 0.000001872 -0.000002842 -0.000000130 0.000005343 -0.000004220 0.000006782 285.89558299999993 AuxInfo=1/0/N:13,14,11,12,7,8,10,9,6,5,4,3;1;2/E:(1,2)(3,4)(5,6);;/CRV:7.2,8.2,9.2,10.2,11.4,12.4;;/rA:26Cl0Cl0P4P4P2N2NNN2N2NNCCHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s3s5;s4s5;s4;s4;s7;s8;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000238021 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C2H12Cl2N7P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.89558299999993 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,10,9,6,5,4,3;1;2/E:(1,2)(3,4)(5,6);;/CRV:7.2,8.2,9.2,10.2,11.4,12.4;;/rA:26Cl0Cl0P4P4P2N2NNN2N2NNCCHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s3s5;s4s5;s4;s4;s7;s8;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29562.inp" -scrdir="/scratch/" chk=000238021-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 000238021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 31 31 31 14 14 14 14 14 14 14 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 30.9737634 30.9737634 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 2 2 2 2 2 2 2 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000439 0.000098 0.118290 0.033658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.833590e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.5550756346 204 444 204 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.89558299999993 AuxInfo=1/0/N:13,14,11,12,7,8,10,9,6,5,4,3;1;2/E:(1,2)(3,4)(5,6);;/CRV:7.2,8.2,9.2,10.2,11.4,12.4;;/rA:26Cl0Cl0P4P4P2N2NNN2N2NNCCHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s3s5;s4s5;s4;s4;s7;s8;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.410590 0.000000 4.598925 4.690520 0.000000 4.634400 4.649337 3.003361 0.000000 2.294502 2.253443 2.959196 2.953554 0.000000 5.175529 5.099994 1.712622 1.707414 3.342239 0.000000 4.911841 5.914621 1.725682 4.189851 4.008814 2.972418 0.000000 6.093719 5.528072 1.716275 4.259422 4.312063 2.701287 2.619123 0.000000 3.252107 3.199810 1.752072 3.449145 1.680313 2.935695 2.732794 2.905701 0.000000 3.214432 3.231135 3.463395 1.751333 1.682583 2.953680 4.624238 4.882469 2.960606 0.000000 5.008629 5.881699 4.189024 1.712415 4.026469 2.949260 4.860251 5.593717 4.676685 2.658359 0.000000 6.106017 5.387750 4.216772 1.708744 4.249021 2.670756 5.584729 5.004954 4.768891 2.928934 2.641964 0.000000 4.226226 6.058572 2.818082 4.697186 4.065715 3.926884 1.473300 4.002536 3.121537 4.775199 5.020305 6.298113 0.000000 7.008307 5.791160 2.811632 4.512348 4.948199 3.097337 4.020063 1.471703 3.831445 5.274905 6.002917 4.744840 5.404813 0.000000 5.907411 6.843596 2.350763 4.697471 4.950640 3.300867 1.022863 2.748605 3.664457 5.407571 5.269525 5.939753 2.149113 4.070857 0.000000 6.339363 5.871237 2.330624 5.154512 4.777548 3.631224 2.715880 1.023257 3.188307 5.601078 6.437804 5.998369 4.004328 2.145413 2.805341 0.000000 5.990080 6.837620 4.752088 2.405349 4.991174 3.353006 5.315858 6.007213 5.494318 3.630413 1.017928 2.876503 5.561289 6.334090 5.550052 6.883200 0.000000 4.449925 5.834717 4.554788 2.376738 3.943704 3.618046 5.033119 6.114406 4.767953 2.684868 1.018345 3.506421 4.894476 6.680000 5.544286 6.870878 1.756753 0.000000 6.655035 5.507281 4.232728 2.380271 4.594552 2.775087 5.726438 4.671379 4.881580 3.539481 3.567590 1.018302 6.629932 4.135957 6.014963 5.676366 3.748534 4.451579 0.000000 6.468890 5.771818 5.155875 2.383833 4.793475 3.629366 6.476874 6.014069 5.558542 3.284739 2.825430 1.019071 7.070575 5.733103 6.857045 7.000525 2.976257 3.591543 1.748221 0.000000 4.973160 6.889000 3.682738 5.786135 5.029498 4.909535 2.110920 4.563128 3.962518 5.855210 6.074077 7.362328 1.103776 6.022197 2.463105 4.340859 6.560815 5.923865 7.651778 8.153837 0.000000 4.320216 6.490675 3.335449 4.515924 4.340517 3.998818 2.164408 4.691770 3.754166 4.705607 4.458600 6.140396 1.108579 6.002268 2.630231 4.861465 4.919231 4.234386 6.610867 6.819638 1.798880 0.000000 3.252675 5.201457 2.900416 4.640180 3.340633 4.112259 2.108290 4.207088 2.544769 4.318031 5.091913 6.285874 1.103089 5.557981 3.014394 4.194796 5.796169 4.858183 6.639975 7.011046 1.782253 1.799092 0.000000 6.974337 5.258398 3.320167 4.859431 4.856219 3.703081 4.679924 2.160721 3.851342 5.325846 6.482047 5.004132 5.954363 1.108137 4.900111 2.612665 6.920120 7.111731 4.336005 5.930886 6.584590 6.622587 5.916001 0.000000 7.015403 5.845615 2.889304 3.822424 4.871988 2.526523 4.242520 2.097336 4.048884 4.838449 5.274913 3.805845 5.593321 1.102085 4.282201 3.006243 5.515719 6.052826 3.147641 4.784496 6.339405 6.005426 5.785222 1.801364 0.000000 8.027456 6.850848 3.678056 5.461650 6.023562 3.959945 4.588635 2.109585 4.815467 6.343044 6.859961 5.590416 6.034893 1.104084 4.417736 2.468596 7.083127 7.577813 4.917024 6.570629 6.520975 6.650375 6.313226 1.800074 1.787042 0.000000 C2H12Cl2N7P3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.89558299999993 AuxInfo=1/0/N:13,14,11,12,7,8,10,9,6,5,4,3;1;2/E:(1,2)(3,4)(5,6);;/CRV:7.2,8.2,9.2,10.2,11.4,12.4;;/rA:26Cl0Cl0P4P4P2N2NNN2N2NNCCHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s3s5;s4s5;s4;s4;s7;s8;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4148777 0.3147894 0.2787995 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= 8256 NPrTT= 38000 LenC2= 7182 LenP2D= 20783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.50D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 194 194 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2408.71710766309 -2408.93523144020 -0.218123777111 -2409.01484902112 -0.079617580916 -2406.58960128699 2.425247734133 -2409.35885962197 -2.769258334984 -2409.39264192341 -0.033782301441 -2409.46067182598 -0.068029902568 -2409.46616078032 -0.005488954338 -2409.46818201729 -0.002021236972 -2409.46842023337 -0.000238216080 -2409.46843398636 -0.000013752991 -2409.46843647651 -0.000002490147 -2409.46864138238 -0.000204905870 -2409.46864280420 -0.000001421826 -2409.46864243022 0.000000373987 -2409.46864310308 -0.000000672863 -2409.46864313607 -0.000000032987 -2409.46864314554 -0.000000009473 -2409.46864314650 -0.000000000957 -2409.46864314668 -0.000000000186 -2409.46864314668 0.000000000000 -2409.46864314669 -0.000000000005 -2409.46864315 22 2.401576941975e+03 -9.085435851655e+03 2.584835190899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939906. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.20D-14 1.23D-09 XBig12= 5.41D+02 1.22D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.20D-14 1.23D-09 XBig12= 1.57D+02 2.47D+00. 78 vectors produced by pass 2 Test12= 1.20D-14 1.23D-09 XBig12= 2.18D+00 2.21D-01. 78 vectors produced by pass 3 Test12= 1.20D-14 1.23D-09 XBig12= 2.12D-03 5.24D-03. 62 vectors produced by pass 4 Test12= 1.20D-14 1.23D-09 XBig12= 8.40D-07 1.13D-04. 12 vectors produced by pass 5 Test12= 1.20D-14 1.23D-09 XBig12= 1.16D-10 8.09D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.23D-09 XBig12= 1.03D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.430 4.461 166.869 7.682 2.527 158.914 417.159 12.033 334.048 25.431 0.360 317.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1402.200S Tue Jan 9 11:09:31 2018 -100.68937 -100.68195 -76.50978 -76.50156 -76.49457 -14.02236 -14.01739 -14.01660 -14.01226 -13.99855 -13.99853 -13.98819 -9.93336 -9.92890 -9.16758 -9.16009 -6.99344 -6.98536 -6.97982 -6.97980 -6.97276 -6.97258 -6.47857 -6.47093 -6.46518 -4.69519 -4.69457 -4.69436 -4.68752 -4.68704 -4.68650 -4.68179 -4.68110 -4.68079 -0.89130 -0.86782 -0.82893 -0.81991 -0.80036 -0.77747 -0.76649 -0.73210 -0.71696 -0.65709 -0.61544 -0.60066 -0.58047 -0.51243 -0.50403 -0.48978 -0.48353 -0.44792 -0.44547 -0.44255 -0.42983 -0.41258 -0.39254 -0.38696 -0.38306 -0.37649 -0.35596 -0.34666 -0.33975 -0.27708 -0.27154 -0.26994 -0.26193 -0.25969 -0.25301 -0.24279 -0.23726 -0.23173 -0.23061 -0.22431 -0.21551 -0.21267 -0.13463 -0.05035 -0.02287 -0.01981 0.00657 0.01892 0.02810 0.03337 0.05788 0.07333 0.07663 0.08625 0.08822 0.09446 0.10194 0.11015 0.11312 0.12795 0.13786 0.14461 0.14816 0.16027 0.17172 0.17697 0.18412 0.19118 0.24054 0.24340 0.25158 0.26463 0.31969 0.33974 0.34514 0.38268 0.39524 0.39777 0.41071 0.41733 0.42935 0.43744 0.44214 0.44902 0.45210 0.46032 0.47824 0.48506 0.50676 0.51508 0.52931 0.54127 0.55035 0.56493 0.57381 0.58209 0.62050 0.63525 0.64509 0.64704 0.66921 0.68874 0.70584 0.72082 0.73174 0.74186 0.76067 0.78228 0.80418 0.81923 0.84395 0.84736 0.86140 0.87418 0.89520 0.89773 0.90539 0.92348 0.92759 0.94824 0.97342 0.98426 1.01944 1.05504 1.06496 1.07100 1.09451 1.10794 1.11534 1.13682 1.17838 1.23076 1.25464 1.27175 1.34023 1.39389 4.57729 4.62883 4.63287 4.65159 4.67948 4.68709 4.73022 4.74939 4.76573 5.85527 5.88769 5.89803 5.90343 5.91778 5.94763 6.15118 6.20180 6.24001 8.58040 8.60057 22.52193 22.53277 31.38895 31.41502 31.42672 31.43604 31.45212 31.46278 31.51567 166.49288 166.55932 166.60225 217.43525 217.46586 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl P P P N N N N N N N C C H H H H H H H H H H H H -0.176244 -0.143150 1.246614 1.297723 0.703695 -0.812158 -0.653561 -0.667488 -0.688034 -0.707701 -0.907757 -0.893032 -0.584087 -0.579944 0.336855 0.347867 0.349887 0.365654 0.348725 0.353713 0.231821 0.221505 0.280691 0.232896 0.265776 0.229735 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 Cl Cl P P P N N N N N N N C C -0.176244 -0.143150 1.246614 1.297723 0.703695 -0.812158 -0.316706 -0.319621 -0.688034 -0.707701 -0.192216 -0.190595 0.149930 0.148463 0.00000 2.82281055e+00 6.58964300e-01 -7.23405170e-01 1.99430361e+02 4.46075449e+00 1.66869300e+02 7.68156305e+00 2.52662652e+00 1.58914087e+02 -18.0215 -9.1098 -5.8666 -0.0023 -0.0012 -0.0008 20.3141 29.9454 40.0233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2149 29.4253 39.9907 74.7552 85.1265 108.6019 130.5241 133.2855 142.0301 149.7508 163.8825 178.6867 191.2272 213.1843 221.3770 232.5117 236.8031 249.4634 280.7657 303.5072 320.3976 338.2846 377.4117 380.7238 402.2698 418.0984 444.3946 465.1604 482.0104 485.9086 508.3308 516.7526 560.9446 590.8176 651.4608 778.9323 799.7935 847.4704 872.9205 911.4775 951.0026 986.2237 993.8857 1020.7950 1097.6713 1102.2536 1112.7061 1120.6817 1122.4754 1131.7571 1377.0280 1391.9740 1425.5977 1434.2291 1479.3951 1480.7067 1488.8751 1491.4221 1544.7476 1560.6153 2962.1774 2967.5827 3056.3602 3059.2527 3096.5909 3103.1965 3540.9152 3544.6841 3546.6759 3548.0656 3693.0048 3700.8986 7.5528 5.8152 4.0326 2.9596 3.9332 4.5077 9.5682 2.1203 2.7146 1.4702 1.9042 4.3287 4.0184 5.2580 3.4544 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