Gaussian 09 GINC-KIMIK2031 CBGUSER 000074131 EM64L-G09RevD.01 6-Jun-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 286.0505609999999 0 1 AuxInfo=1/0/N:13,8,9,7,15,12,14,16,11,10,2,1,5,6,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29ClClS1P4OOCCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s5;s6;s1s10;s10;s9;s11;s12;s2s14s15;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18290.inp" -scrdir="/scratch/" chk=000074131.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 000074131 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 35 35 32 31 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 15 11 16 4 5 6 7 9 10 8 17 18 19 20 21 13 22 23 11 12 14 15 24 25 26 27 16 28 16 29 1.725 1.7212 1.9475 1.6244 1.6208 1.8015 1.4166 1.369 1.5141 1.095 1.0957 1.0943 1.0939 1.0936 1.5138 1.0931 1.0939 1.392 1.3922 1.395 1.3947 1.0831 1.0936 1.0951 1.095 1.3948 1.0881 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 5 5 6 4 4 4 4 4 8 8 17 7 7 7 19 19 20 5 5 5 13 13 22 6 6 11 1 1 10 10 10 15 9 9 9 25 25 26 11 11 16 12 12 16 2 2 14 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 5 6 7 6 7 7 9 10 8 17 18 17 18 18 19 20 21 20 21 21 13 22 23 22 23 23 11 12 12 10 14 14 15 24 24 25 26 27 26 27 27 16 28 28 16 29 29 14 15 15 118.3427 116.5171 115.0333 102.4171 102.1057 99.715 120.5368 126.3583 112.4208 109.8074 108.8676 109.2366 108.9255 107.4531 110.3335 111.2022 111.2852 108.0532 108.0291 107.8067 109.0109 109.975 109.5039 109.3369 110.1055 108.8986 121.035 118.5642 120.4008 121.1456 119.0548 119.7996 119.7992 122.7338 117.4658 110.9623 110.5907 110.6144 108.8314 108.8438 106.8842 119.9943 120.077 119.9287 119.9996 119.2284 120.7719 120.0438 119.9497 120.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 7 3 5 7 3 3 3 5 5 5 6 6 6 4 4 4 4 4 4 4 4 17 17 17 18 18 18 5 5 5 22 22 22 23 23 23 6 6 12 12 6 6 11 11 1 1 10 10 10 10 24 24 11 11 28 28 12 12 29 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 10 10 10 8 17 18 8 17 18 8 17 18 13 22 23 11 12 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 1 14 1 14 15 24 15 24 16 28 16 28 16 29 16 29 2 15 2 15 2 14 2 14 -67.4014 162.9417 60.001 -55.5889 75.1887 179.9953 -65.4407 56.3911 173.7765 165.0615 -73.1067 44.2786 60.0011 -178.1671 -60.7817 179.9988 -60.1418 59.4849 150.0489 -29.9903 -179.1129 -59.2291 60.9795 58.7313 178.6151 -61.1762 -58.3634 61.5204 -178.271 -179.9198 -59.0438 59.1727 59.8269 -179.2971 -61.0806 -59.7762 61.0998 179.3163 0.0108 179.968 -179.9493 0.0079 -179.9702 -0.3804 -0.0091 179.5807 179.9531 -0.0482 -0.005 179.9937 0.0075 179.9276 -179.6037 0.3164 179.9417 0.0034 -0.057 -179.9953 -179.943 -0.0046 0.1381 -179.9235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 9591 NPrTT= 45521 LenC2= 8237 LenP2D= 24870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00189 0.00563 0.00585 0.00709 0.01784 0.02136 0.02157 0.02157 0.02162 0.02171 0.02189 0.02195 0.02236 0.02276 0.02770 0.04006 0.04821 0.05622 0.05636 0.05707 0.05722 0.05839 0.05849 0.07392 0.08607 0.10430 0.11335 0.12195 0.13356 0.13859 0.15873 0.15999 0.16004 0.16007 0.16016 0.16034 0.16088 0.16095 0.16367 0.17034 0.18743 0.21398 0.22163 0.22355 0.22527 0.23348 0.24685 0.24998 0.25009 0.25573 0.26291 0.28343 0.30803 0.31344 0.31764 0.33046 0.34168 0.34232 0.34254 0.34300 0.34347 0.34379 0.34410 0.34513 0.34606 0.34889 0.35091 0.35284 0.35729 0.37327 0.40395 0.42550 0.43031 0.44208 0.46453 0.46576 0.47232 0.47818 0.48551 0.53144 RFO step: Lambda=-5.20879800D-06. 1 2 3 0.00156386 0.00000131 0.00000000 0.00000205 0.00000198 0.00000198 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.41794 3.43814 3.89434 3.30131 3.39049 3.51858 2.82248 2.64817 2.90951 2.08597 2.08606 2.08695 2.08325 2.08672 2.88471 2.08985 2.09084 2.67764 2.67521 2.66292 2.66466 2.06902 2.08945 2.08507 2.08478 2.66123 2.06487 2.66308 2.06586 2.01496 2.02977 2.11854 1.80099 1.76223 1.68037 2.08626 2.13737 1.96045 1.84662 1.84144 1.95578 1.95928 1.89294 1.90810 1.93874 1.94417 1.89444 1.88799 1.88904 1.84779 1.90165 1.90886 1.96082 1.95368 1.88991 2.10247 2.10085 2.07729 2.09164 2.07671 2.11477 2.10815 2.06619 2.10868 1.91464 1.93691 1.93245 1.89391 1.89319 1.89171 2.06487 2.10360 2.11471 2.07083 2.10781 2.10451 2.07141 2.08138 2.13039 0.31000 -1.92376 2.62812 -0.81139 1.41307 -3.07506 -1.04915 1.08989 3.09413 2.98049 -1.16366 0.84058 1.15170 -2.99245 -0.98821 -3.01323 -0.90074 1.16204 1.85897 -1.36032 3.10473 -1.08823 1.01911 1.02865 3.11887 -1.05697 -1.10659 0.98363 3.09097 3.13803 -1.05251 1.04909 1.06428 -3.12626 -1.02466 -1.06659 1.02605 3.12766 -0.05555 3.07419 -3.12049 0.00925 -3.07762 0.04497 -0.01261 3.10999 3.13025 -0.01434 0.00041 3.13901 0.00621 3.13785 -3.11592 0.01572 3.13992 -0.00710 0.00134 3.13751 3.13997 0.00384 0.00831 -3.12782 0.00014 0.00029 0.00056 -0.00009 -0.00003 0.00013 -0.00006 -0.00006 0.00003 -0.00005 -0.00005 0.00000 -0.00002 -0.00002 -0.00007 0.00008 -0.00007 -0.00005 0.00005 -0.00002 0.00002 -0.00007 -0.00001 0.00003 -0.00003 -0.00010 -0.00005 -0.00010 -0.00003 -0.00004 -0.00009 0.00000 0.00031 0.00002 -0.00016 0.00040 0.00028 -0.00015 0.00008 0.00001 0.00000 0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00052 -0.00021 -0.00027 -0.00016 0.00000 0.00011 -0.00010 0.00022 -0.00012 0.00003 -0.00013 0.00010 0.00006 0.00004 -0.00010 0.00000 0.00013 -0.00006 -0.00006 0.00000 -0.00001 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00008 0.00000 0.00008 -0.00007 -0.00018 -0.00009 0.00012 0.00025 0.00028 0.00011 0.00008 0.00013 0.00015 0.00012 0.00017 -0.00014 -0.00017 -0.00012 0.00021 0.00021 0.00006 -0.00003 -0.00004 0.00003 0.00005 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00056 -0.00150 -0.00148 0.00109 0.00014 -0.00109 0.00162 0.00006 -0.00020 0.00042 0.00015 -0.00002 0.00007 0.00018 -0.00014 -0.00028 -0.00031 0.00019 0.00001 0.00008 -0.00003 0.00006 0.00020 -0.00002 -0.00001 0.00023 0.00015 0.00033 0.00012 0.00002 -0.00084 0.00030 0.00032 -0.00017 0.00052 -0.00046 -0.00017 0.00129 -0.00084 0.00061 -0.00003 0.00049 -0.00165 -0.00009 -0.00007 -0.00013 0.00034 0.00007 -0.00011 -0.00222 0.00040 0.00135 0.00058 0.00085 -0.00089 -0.00201 0.00204 0.00004 0.00003 0.00021 -0.00022 -0.00010 0.00038 -0.00029 0.00004 0.00013 -0.00025 0.00016 -0.00017 0.00008 0.00058 -0.00042 -0.00016 0.00053 -0.00034 -0.00018 0.00039 0.00043 -0.00082 -0.00158 -0.00075 -0.00134 -0.00123 -0.00152 -0.00151 -0.00326 -0.00309 -0.00504 -0.00334 -0.00316 -0.00512 -0.00376 -0.00359 -0.00554 -0.02109 -0.02146 -0.02152 0.01209 0.01301 -0.00365 -0.00333 -0.00360 -0.00345 -0.00312 -0.00340 -0.00163 -0.00131 -0.00158 -0.00234 -0.00203 -0.00201 -0.00175 -0.00144 -0.00141 -0.00164 -0.00133 -0.00131 -0.00104 0.00048 -0.00205 -0.00053 -0.00021 -0.00100 0.00061 -0.00018 0.00179 0.00173 0.00029 0.00023 -0.00044 0.00032 0.00036 0.00112 0.00003 -0.00012 0.00010 -0.00005 0.00004 0.00019 -0.00071 -0.00056 0.00074 0.00196 0.00203 -0.00130 -0.00031 0.00139 -0.00187 -0.00020 0.00023 -0.00052 -0.00020 0.00002 -0.00010 -0.00022 0.00016 0.00032 0.00033 -0.00026 -0.00001 -0.00011 0.00005 -0.00009 -0.00026 0.00003 0.00000 -0.00029 -0.00020 -0.00047 -0.00016 -0.00003 0.00076 -0.00033 -0.00009 0.00034 -0.00075 0.00050 0.00036 -0.00168 0.00103 -0.00079 0.00003 -0.00054 0.00211 0.00014 0.00007 0.00014 -0.00039 -0.00013 0.00014 0.00268 -0.00059 -0.00160 -0.00070 -0.00093 0.00109 0.00220 -0.00216 -0.00010 -0.00009 -0.00027 0.00035 0.00013 -0.00035 0.00023 -0.00002 -0.00009 0.00029 -0.00019 0.00017 -0.00017 -0.00078 0.00055 0.00023 -0.00065 0.00040 0.00025 -0.00049 -0.00055 0.00104 0.00023 -0.00066 0.00006 0.00132 0.00172 0.00186 0.00325 0.00296 0.00544 0.00322 0.00293 0.00541 0.00343 0.00314 0.00562 0.02324 0.02362 0.02366 -0.01141 -0.01233 0.00417 0.00382 0.00415 0.00399 0.00365 0.00397 0.00161 0.00127 0.00159 0.00253 0.00222 0.00214 0.00196 0.00165 0.00157 0.00174 0.00143 0.00135 0.00113 -0.00034 0.00213 0.00066 0.00006 0.00089 -0.00075 0.00008 -0.00180 -0.00189 -0.00034 -0.00042 0.00052 -0.00037 -0.00032 -0.00121 -0.00013 0.00010 -0.00005 0.00018 0.00004 -0.00019 0.00093 0.00070 0.00018 0.00047 0.00056 -0.00022 -0.00017 0.00030 -0.00025 -0.00014 0.00002 -0.00010 -0.00005 0.00000 -0.00003 -0.00004 0.00003 0.00003 0.00002 -0.00007 0.00000 -0.00003 0.00002 -0.00003 -0.00006 0.00001 0.00000 -0.00006 -0.00005 -0.00013 -0.00004 -0.00002 -0.00008 -0.00004 0.00023 0.00017 -0.00023 0.00004 0.00019 -0.00039 0.00019 -0.00018 0.00000 -0.00005 0.00046 0.00005 0.00000 0.00001 -0.00004 -0.00006 0.00003 0.00045 -0.00019 -0.00026 -0.00013 -0.00009 0.00020 0.00019 -0.00012 -0.00006 -0.00006 -0.00007 0.00013 0.00003 0.00004 -0.00007 0.00002 0.00004 0.00004 -0.00003 0.00001 -0.00009 -0.00020 0.00013 0.00007 -0.00013 0.00006 0.00007 -0.00010 -0.00012 0.00022 -0.00135 -0.00142 -0.00127 0.00009 0.00020 0.00035 -0.00001 -0.00012 0.00040 -0.00012 -0.00023 0.00029 -0.00033 -0.00044 0.00008 0.00215 0.00216 0.00214 0.00068 0.00068 0.00051 0.00049 0.00054 0.00055 0.00053 0.00058 -0.00002 -0.00004 0.00001 0.00018 0.00019 0.00013 0.00020 0.00021 0.00015 0.00010 0.00010 0.00005 0.00009 0.00013 0.00009 0.00012 -0.00016 -0.00012 -0.00014 -0.00010 -0.00001 -0.00016 -0.00005 -0.00019 0.00008 -0.00006 0.00004 -0.00010 -0.00010 -0.00001 0.00005 0.00013 0.00008 0.00000 0.00022 0.00013 3.41812 3.43861 3.89489 3.30110 3.39032 3.51888 2.82223 2.64803 2.90954 2.08587 2.08601 2.08695 2.08322 2.08668 2.88474 2.08989 2.09085 2.67758 2.67520 2.66289 2.66468 2.06898 2.08939 2.08508 2.08478 2.66117 2.06482 2.66295 2.06582 2.01494 2.02969 2.11850 1.80122 1.76240 1.68013 2.08630 2.13756 1.96005 1.84681 1.84127 1.95578 1.95923 1.89340 1.90815 1.93874 1.94419 1.89439 1.88794 1.88907 1.84825 1.90146 1.90860 1.96069 1.95359 1.89012 2.10266 2.10073 2.07723 2.09158 2.07664 2.11490 2.10818 2.06623 2.10861 1.91466 1.93695 1.93250 1.89388 1.89320 1.89162 2.06467 2.10373 2.11478 2.07070 2.10787 2.10457 2.07130 2.08126 2.13061 0.30864 -1.92518 2.62685 -0.81130 1.41327 -3.07471 -1.04916 1.08976 3.09453 2.98037 -1.16389 0.84087 1.15137 -2.99289 -0.98813 -3.01108 -0.89858 1.16418 1.85965 -1.35964 3.10524 -1.08774 1.01965 1.02920 3.11940 -1.05639 -1.10661 0.98359 3.09098 3.13822 -1.05232 1.04922 1.06449 -3.12605 -1.02451 -1.06649 1.02616 3.12770 -0.05546 3.07432 -3.12040 0.00938 -3.07777 0.04486 -0.01275 3.10989 3.13024 -0.01449 0.00037 3.13882 0.00629 3.13779 -3.11588 0.01562 3.13982 -0.00712 0.00139 3.13764 3.14006 0.00384 0.00853 -3.12769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000556 0.000119 0.007021 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.816627e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 15 11 16 4 5 6 7 9 10 8 17 18 19 20 21 13 22 23 11 12 14 15 24 25 26 27 16 28 16 29 1.8087 1.8194 2.0608 1.747 1.7942 1.862 1.4936 1.4014 1.5396 1.1038 1.1039 1.1044 1.1024 1.1042 1.5265 1.1059 1.1064 1.4169 1.4157 1.4092 1.4101 1.0949 1.1057 1.1034 1.1032 1.4083 1.0927 1.4092 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 5 5 6 4 4 4 4 4 8 8 17 7 7 7 19 19 20 5 5 5 13 13 22 6 6 11 1 1 10 10 10 15 9 9 9 25 25 26 11 11 16 12 12 16 2 2 14 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 5 6 7 6 7 7 9 10 8 17 18 17 18 18 19 20 21 20 21 21 13 22 23 22 23 23 11 12 12 10 14 14 15 24 24 25 26 27 26 27 27 16 28 28 16 29 29 14 15 15 115.4487 116.2974 121.3832 103.1893 100.9686 96.2779 119.5338 122.4622 112.3254 105.8037 105.507 112.0578 112.2584 108.4573 109.3261 111.0814 111.393 108.5433 108.1741 108.2338 105.8708 108.9563 109.3697 112.3465 111.9377 108.2841 120.4628 120.3701 119.02 119.8424 118.9866 121.1676 120.788 118.3842 120.8187 109.7008 110.9769 110.7214 108.5128 108.472 108.3871 118.3085 120.5272 121.1641 118.6495 120.7686 120.5794 118.6828 119.2543 122.0622 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001 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 3 6 7 3 5 7 3 3 3 5 5 5 6 6 6 4 4 4 4 4 4 4 4 17 17 17 18 18 18 5 5 5 22 22 22 23 23 23 6 6 12 12 6 6 11 11 1 1 10 10 10 10 24 24 11 11 28 28 12 12 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 9 9 10 10 10 8 17 18 8 17 18 8 17 18 13 22 23 11 12 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 1 14 1 14 15 24 15 24 16 28 16 28 16 29 16 29 2 15 2 15 2 14 2 17.7615 -110.2233 150.5801 -46.4895 80.963 -176.1878 -60.1119 62.446 177.2804 170.7693 -66.6728 48.1616 65.9875 -171.4546 -56.6202 -172.6455 -51.6083 66.5802 106.5112 -77.9404 177.888 -62.3512 58.3908 58.9373 178.6981 -60.5599 -63.403 56.3578 177.0998 179.796 -60.3045 60.1084 60.9789 -179.1216 -58.7087 -61.1109 58.7886 179.2015 -3.1828 176.1381 -178.7908 0.5301 -176.3344 2.5769 -0.7222 178.189 179.3503 -0.8214 0.0238 179.8521 0.3555 179.7854 -178.5291 0.9007 179.9041 -0.4069 0.077 179.766 179.9072 0.2199 0.4762 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.0505609999999 AuxInfo=1/0/N:13,8,9,7,15,12,14,16,11,10,2,1,5,6,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29ClClS1P4OOCCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s5;s6;s1s10;s10;s9;s11;s12;s2s14s15;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.386790 0.000000 5.321500 7.174294 0.000000 4.502384 6.942287 1.947459 0.000000 5.509654 7.093695 3.071662 1.624434 0.000000 3.005341 5.873966 3.039457 1.620847 2.529474 0.000000 4.982421 8.454476 3.163425 1.801535 2.666789 2.618808 0.000000 4.510014 8.751033 3.644063 2.760195 4.021716 3.051429 1.514083 0.000000 6.858413 8.357253 3.674772 2.642721 1.416604 3.864965 3.138737 4.627253 0.000000 2.719764 4.505256 3.603205 2.670589 3.252058 1.368961 3.971368 4.333483 4.660894 0.000000 1.724952 4.000665 4.637496 3.887422 4.614041 2.403497 4.938966 4.941601 6.025437 1.392043 0.000000 4.012370 3.999718 3.731818 3.067130 3.116442 2.373757 4.679920 5.341671 4.423206 1.392173 2.416056 0.000000 7.752668 8.605981 5.015213 3.935911 2.386490 4.854260 4.473558 5.979150 1.513768 5.419263 6.766649 4.931477 0.000000 2.694162 2.704075 5.569398 5.041768 5.584682 3.670307 6.263681 6.317253 6.985653 2.411170 1.394955 2.789811 7.564418 0.000000 4.514563 2.702901 4.841128 4.439916 4.428300 3.650712 6.061307 6.634684 5.661816 2.411086 2.789756 1.394733 5.979175 2.416046 0.000000 3.995079 1.721219 5.655296 5.264857 5.508883 4.152786 6.738338 7.050242 6.831779 2.784038 2.415935 2.415899 7.225003 1.394807 1.394912 0.000000 6.043902 9.311029 3.338017 2.404482 2.991585 3.589884 1.095018 2.141028 2.962700 4.896241 5.944017 5.433425 4.352735 7.234974 6.821492 7.612089 0.000000 5.068013 8.578996 4.087271 2.392217 2.733555 2.812835 1.095683 2.137544 3.192411 4.131731 5.063199 4.848598 4.265278 6.381979 6.212896 6.870958 1.766149 0.000000 5.252662 9.750812 4.634615 3.729285 4.803428 4.027147 2.154405 1.094318 5.222622 5.326280 5.870681 6.356372 6.518806 7.260206 7.658071 8.049803 2.471047 2.464278 0.000000 3.500508 8.089894 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22404 0.97449 1.00972 1.09109 0.91986 1.80379 1.78354 1.80130 0.22671 0.22837 0.22755 0.94268 0.68493 0.90388 0.94111 0.53742 0.93176 0.74381 1.22405 0.97432 1.00998 1.08831 0.92282 1.78621 1.80044 1.80231 0.22802 0.22708 0.22752 0.72038 0.89896 0.91613 0.58438 0.88489 0.95693 0.74108 1.22730 0.97777 1.00976 1.06669 0.93260 1.80412 1.80470 1.78750 0.21065 0.21046 0.21280 0.76266 0.77108 0.56484 0.86021 0.87882 0.34680 0.74224 1.22730 0.95407 1.02563 1.01253 0.45091 1.82997 1.83004 1.83409 0.16588 0.16578 0.16155 0.55545 0.55907 0.65651 0.44025 0.38847 0.29507 1.13218 0.85959 0.91760 0.94741 1.10231 1.14147 1.25233 0.33089 0.34974 0.45322 1.13210 0.85960 0.91697 0.93663 1.01173 1.26479 1.24162 0.23035 0.47480 0.44483 1.17413 0.81423 0.71481 0.70966 0.91517 0.89329 0.93517 0.18206 0.10925 0.18194 1.17417 0.81435 0.72278 0.68060 0.94436 0.84570 0.94486 0.21462 0.10187 0.21256 1.17433 0.81430 0.74822 0.57455 0.74251 0.90249 0.97649 0.05463 0.06380 0.15158 1.17432 0.81399 0.77404 0.18242 0.77912 0.93354 0.86754 -0.13690 -0.13175 0.17167 1.17430 0.81394 0.74334 0.67331 0.95722 0.80231 0.86208 0.10897 -0.03209 0.24102 1.17430 0.81407 0.75594 0.51084 0.95681 0.90856 0.78995 0.09797 0.04449 0.23539 1.17419 0.81434 0.72781 0.66996 0.93525 0.88274 0.91762 0.21363 0.13704 0.19473 1.17432 0.81404 0.75072 0.49681 0.92941 0.91171 0.80050 0.08817 0.01212 0.20013 1.17434 0.81405 0.75217 0.51461 0.90645 0.94178 0.78624 -0.05458 0.15337 0.22156 1.17434 0.81401 0.75198 0.61173 0.82749 0.93110 0.85100 -0.04947 0.01643 0.23836 0.50912 0.22511 0.50797 0.22597 0.51364 0.25939 0.51056 0.23325 0.51105 0.24744 0.52450 0.26374 0.51875 0.25216 0.51250 0.18701 0.51139 0.27429 0.51189 0.25677 0.51185 0.25715 0.51052 0.21241 0.51488 0.22779 -3.6945 1.1779 -2.3348 4.5264 -110.6074 -117.5076 -133.3454 -3.2509 5.2933 1.2317 9.8794 2.9792 -12.8586 -3.2509 5.2933 1.2317 -97.4418 52.9532 -68.4983 -24.0714 5.1526 -34.2178 2.6656 13.6997 -15.2526 0.5667 -5416.2238 -2066.5320 -781.9005 -185.2031 114.6808 -51.7599 -11.2329 126.8023 -24.1641 -1208.4149 -1095.9977 -488.0564 0.1415 44.9184 -23.2000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.0505609999999 AuxInfo=1/0/N:13,8,9,7,15,12,14,16,11,10,2,1,5,6,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29ClClS1P4OOCCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s5;s6;s1s10;s10;s9;s11;s12;s2s14s15;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550723 0.000000 4.236549 7.304881 0.000000 4.126795 7.208499 2.060794 0.000000 5.589240 7.508301 3.223788 1.746980 0.000000 3.049838 6.029405 3.277506 1.794168 2.775124 0.000000 4.846429 8.708279 3.422008 1.861951 2.785071 2.723327 0.000000 4.288943 8.980951 3.875145 2.831137 4.185209 3.182334 1.539647 0.000000 6.346637 7.391014 3.448783 2.802708 1.493591 3.831027 4.149668 5.491917 0.000000 2.798165 4.629829 3.710841 2.807464 3.511692 1.401353 4.092996 4.473214 4.140299 0.000000 1.808695 4.092459 4.154368 3.786484 4.799808 2.446404 4.974617 4.963457 5.343204 1.416948 0.000000 4.110914 4.102014 4.473341 3.535228 3.560042 2.444151 4.946475 5.619622 3.843077 1.415659 2.440908 0.000000 7.714702 8.303199 4.926389 4.071662 2.410003 4.979337 5.051708 6.527126 1.526525 5.314530 6.614823 4.769734 0.000000 2.779815 2.784394 5.179740 5.029279 5.833066 3.738974 6.345002 6.370922 6.128587 2.461754 1.409159 2.833212 7.333407 0.000000 4.633579 2.793218 5.437532 4.838315 4.850890 3.735195 6.321455 6.898451 4.858548 2.456819 2.824987 1.410078 5.703551 2.464986 0.000000 4.084892 1.819386 5.718634 5.433965 5.826038 4.210234 6.892362 7.191798 5.896632 2.810449 2.418900 2.424821 6.914649 1.408263 1.409242 0.000000 5.782322 9.559056 3.600638 2.409323 2.975199 3.690364 1.103848 2.205785 4.170772 5.003380 5.915433 5.749179 4.936292 7.261113 7.123543 7.758388 0.000000 5.258804 8.740767 4.289499 2.405097 2.799407 2.786127 1.103895 2.208319 4.281369 4.153902 5.183869 4.831122 4.938246 6.512951 6.232323 6.931012 1.791267 0.000000 5.212077 9.987646 4.880132 3.803273 4.952238 4.149446 2.171537 1.104368 6.310053 5.472190 5.970322 6.578350 7.201065 7.374353 7.879045 8.198629 2.532457 2.563987 0.000000 3.503866 8.299492 4.190924 3.060767 4.475487 2.757129 2.192453 1.102408 5.797261 3.927817 4.261228 5.161935 6.877360 5.649099 6.362004 6.540130 3.120049 2.545629 1.791449 0.000000 4.188284 9.101762 3.429999 3.031246 4.571189 3.630396 2.197766 1.104245 5.693150 4.770229 5.069656 5.988180 6.863769 6.439685 7.190721 7.357590 2.573924 3.125909 1.788776 1.787863 0.000000 6.541485 7.918888 2.995614 2.965711 2.127670 4.330240 4.292770 5.547173 1.105903 4.693543 5.738896 4.601887 2.199323 6.550493 5.566921 6.449988 4.122112 4.667532 6.366326 5.989731 5.550596 0.000000 5.969724 6.368436 3.535153 3.089713 2.133345 3.703116 4.708638 5.905957 1.106423 3.626100 4.747897 3.108189 2.194641 5.336752 3.928502 4.965986 4.929079 4.835803 6.823203 6.033223 6.075778 1.793028 0.000000 4.960239 4.976650 4.656121 3.430545 2.947232 2.656486 4.739196 5.668212 3.214121 2.162521 3.425175 1.094876 3.891460 3.927667 2.183800 3.426854 5.436759 4.475800 6.553084 5.350459 6.144206 4.144010 2.606339 0.000000 8.420762 8.503095 5.461878 4.935156 3.385874 5.850399 6.053601 7.499532 2.165828 6.013827 7.238488 5.343560 1.105689 7.813173 6.076614 7.277557 5.895151 6.012545 8.209056 7.853914 7.748698 2.545175 2.540247 4.523080 0.000000 7.764871 8.022221 5.536557 4.371855 2.662273 4.914629 5.266305 6.732113 2.180287 5.177498 6.538935 4.457393 1.103371 7.199262 5.355929 6.667636 5.312190 4.936813 7.378489 6.952109 7.212765 3.114465 2.543726 3.445956 1.792961 0.000000 8.213189 9.298751 5.209699 4.285838 2.656740 5.402901 4.899887 6.421906 2.176951 5.973076 7.289963 5.600214 1.103220 8.138881 6.649159 7.833898 4.575765 4.773465 6.960746 6.916185 6.778769 2.545144 3.108985 4.714834 1.792378 1.789541 0.000000 2.912142 2.922707 5.810575 5.875779 6.823126 4.621465 7.116364 6.953780 7.116828 3.451779 2.178055 3.925893 8.369286 1.092683 3.455725 2.183981 8.037813 7.352982 7.934422 6.183253 6.923102 7.456159 6.327617 5.020303 8.824916 8.273517 9.164775 0.000000 5.726646 2.926741 6.223056 5.594770 5.303071 4.622424 7.087958 7.800123 5.109655 3.450137 3.918129 2.181881 5.711539 3.452037 1.093207 2.179120 7.827036 6.917726 8.757132 7.311059 8.133255 5.888535 4.132235 2.530305 5.948624 5.258811 6.724021 4.354922 0.000000 0.4527557 0.2148606 0.1664852 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 45521 LenC2= 8204 LenP2D= 24608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2197.23879896058 -2197.34886655090 -0.110067590313 -2197.64604953181 -0.297182980917 -2197.63336281543 0.012686716382 -2197.66509207609 -0.031729260656 -2197.66844413248 -0.003352056395 -2197.66852217046 -0.000078037981 -2197.66853556233 -0.000013391871 -2197.66853678743 -0.000001225100 -2197.66887996647 -0.000343179038 -2197.66888119707 -0.000001230603 -2197.66888112660 0.000000070474 -2197.66888131538 -0.000000188783 -2197.66888134506 -0.000000029678 -2197.66888134609 -0.000000001024 -2197.66888134644 -0.000000000352 -2197.66888134642 0.000000000020 -2197.66888134643 -0.000000000015 -2197.66888135 18 2.192005319416e+03 -8.487098955251e+03 2.453351137809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45352092e+00 4.63401912e-01 -9.18593806e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 16 15 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006189435 -0.038470937 -0.009221950 0.041319330 0.016402538 0.004418438 0.003824564 0.005293275 0.055834727 -0.038987723 -0.032870439 0.017231697 0.020935143 0.044659538 -0.033198621 0.031164271 -0.032061845 -0.038671268 -0.014722373 -0.015866371 -0.012510907 0.002803579 -0.011020822 0.002645826 -0.024176685 0.019013943 0.001821053 -0.002591081 0.010679917 0.003879811 0.006612316 0.018765967 0.004327074 0.011809493 0.014405168 0.003723024 0.006341053 0.002577797 -0.003952848 0.010727913 -0.004207972 -0.001800723 -0.001179211 0.011239324 0.002606753 -0.027978298 -0.010837941 -0.002781622 -0.003516926 0.004725534 0.003839134 0.001314650 0.004964958 -0.006077682 -0.004460660 -0.003957919 -0.002345778 0.005426856 -0.001922053 -0.002484939 0.000275292 -0.001943636 0.007110862 -0.008058300 -0.006586501 -0.002028333 -0.003268283 0.000544144 0.009941622 -0.008267384 0.000048626 -0.000971017 -0.006301566 0.002508829 0.001049336 0.003095379 0.004293541 0.003138959 -0.000379561 -0.001536057 -0.006009996 0.002392149 -0.003248314 -0.000759104 0.002035500 0.004407705 0.001246474 0.055834727 0.015630064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2197.71518114871 -2197.71525192212 -0.000070773402 -2197.71525132186 0.000000600259 -2197.71516339318 0.000087928674 -2197.71516273187 0.000000661310 -2197.71516381399 -0.000001082118 -2197.71516478203 -0.000000968034 -2197.71516478518 -0.000000003157 -2197.71516478570 -0.000000000519 -2197.71516478578 -0.000000000082 -2197.71516478577 0.000000000015 -2197.71516478581 -0.000000000044 -2197.71516479 12 2.190306422790e+03 -8.415947990717e+03 2.419152314774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714332 -100.714084 -88.062738 -76.487823 -18.808131 -18.801254 -9.993346 -9.985255 -9.984024 -9.963705 -9.941419 -9.938272 -9.937905 -9.936757 -9.903991 -9.901804 -9.193153 -9.193081 -7.663416 -7.019296 -7.018976 -7.005084 -7.005044 -7.004695 -7.004539 -6.458960 -5.689593 -5.676415 -5.675660 -4.676311 -4.675887 -4.672603 -0.975876 -0.942867 -0.832475 -0.799094 -0.763739 -0.741586 -0.698967 -0.697715 -0.678138 -0.664496 -0.604728 -0.583651 -0.567297 -0.560552 -0.528874 -0.487613 -0.462880 -0.453729 -0.441171 -0.429940 -0.424785 -0.418922 -0.406746 -0.400562 -0.384697 -0.376541 -0.366992 -0.360451 -0.355813 -0.348903 -0.347058 -0.334941 -0.327561 -0.322755 -0.313313 -0.301762 -0.288016 -0.281759 -0.276525 -0.274341 -0.257570 -0.242917 -0.227877 -0.214716 -0.212598 -0.081849 -0.066078 -0.050390 -0.043232 -0.025704 -0.011548 -0.002142 0.038771 0.069675 0.081004 0.083224 0.094818 0.100078 0.112279 0.116694 0.134712 0.139486 0.149657 0.150225 0.154744 0.156698 0.166494 0.170399 0.173326 0.183351 0.188841 0.195364 0.205997 0.224189 0.241532 0.251612 0.259317 0.263169 0.267939 0.270914 0.273643 0.277446 0.294953 0.302110 0.307323 0.319493 0.324336 0.328493 0.337845 0.340934 0.356648 0.373953 0.378611 0.385315 0.388712 0.401239 0.412466 0.416938 0.421006 0.430765 0.459619 0.485173 0.493906 0.502557 0.512379 0.527523 0.546052 0.555889 0.591835 0.597851 0.605008 0.613604 0.626645 0.635179 0.648138 0.671525 0.679016 0.698812 0.707597 0.728976 0.742967 0.772012 0.801969 0.812807 0.830158 0.861190 0.865813 0.878107 0.883933 0.908240 0.928501 0.952975 0.958528 0.982169 0.998661 1.005422 1.018780 1.039850 1.061899 1.065053 1.066306 1.076737 1.092812 1.109139 1.141453 1.170155 1.187035 1.208048 1.236809 1.263623 1.284991 1.405576 1.572581 1.735314 4.616627 4.698749 4.781726 5.135147 5.152170 5.209573 5.861614 5.873584 5.893702 5.897352 5.901523 5.916240 6.290344 7.298881 8.748449 8.851775 22.223200 22.466346 22.489621 22.514851 22.547551 22.607434 22.609735 22.616598 22.650401 22.748564 41.455870 41.541095 166.664983 191.491310 217.641503 217.763260 137.016900 137.016890 121.096293 106.132462 29.116544 29.118206 15.956854 15.955584 15.956716 15.960400 15.954168 15.955873 15.955052 15.954591 15.957482 15.956686 21.398380 21.398095 18.392816 20.478818 20.478921 20.497954 20.497662 20.497683 20.498237 15.606725 17.448558 17.469135 17.469943 14.672862 14.671465 14.674701 2.527327 2.615889 1.906542 2.602779 2.359478 1.699905 1.673471 1.810549 2.067555 2.224524 1.731870 1.544524 1.508270 1.915758 1.737660 1.766312 1.428749 1.734328 1.364400 1.131187 1.454523 1.269131 1.544930 1.737500 1.503360 1.293168 1.732865 1.502935 1.578498 1.359107 1.430178 1.274627 1.113494 1.538817 1.921945 2.066275 1.917560 2.319162 2.287252 2.349456 2.219681 1.651766 1.851317 1.773002 1.898923 2.478869 1.568253 2.326981 2.665438 2.448474 2.268890 2.727269 2.089718 1.715445 1.708207 1.301646 1.408995 1.225706 1.371602 1.392944 1.626304 1.430720 1.505560 1.231161 1.075608 1.242280 1.090184 0.986943 1.018286 1.248524 1.265274 1.362100 1.744422 1.424811 1.362954 1.456964 1.403255 1.374582 1.396539 1.468246 1.423097 1.311457 1.441960 1.566746 1.294538 1.621258 1.480379 1.906394 1.718882 2.206890 1.764418 2.214893 1.942219 1.965026 2.344203 1.841057 1.972756 2.238080 2.166668 2.375429 2.170733 2.364393 2.358571 2.471761 2.304123 2.799533 2.674238 2.323477 2.882278 2.615025 2.639208 2.305146 2.764564 2.945425 2.634878 2.998005 2.982835 3.024352 2.804976 2.725374 2.756795 2.799415 2.872662 2.736625 2.754597 2.924722 2.901456 2.908358 2.892156 2.961100 2.947174 3.070942 2.999678 3.053647 3.113512 3.063594 3.058129 2.713048 2.558357 2.565300 2.728140 2.976443 2.645399 2.881887 2.864992 3.272004 2.979633 3.107119 2.758704 2.719470 2.986101 2.974680 4.975285 5.373197 11.805827 11.486520 11.475101 13.838666 13.842705 13.752168 16.521581 16.520885 16.534165 16.565180 16.560825 16.523110 25.437953 29.537026 34.828914 34.896533 57.406956 57.405518 57.405470 57.409176 57.407366 57.392690 57.381735 57.382164 57.395688 57.383450 105.849710 105.842215 431.495537 494.990139 561.858045 561.991745 2.190306422790D+03 PT4586.800S Tue Jun 6 20:32:51 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 24 25 26 27 28 29 Cl Cl S P O O C C C C C C C C C C H H H H H H H H H H H H H 0.023956 0.003450 -0.169866 0.705177 -0.486748 -0.513413 -0.629736 -0.655885 -0.202886 0.572021 -0.344393 -0.288309 -0.667329 -0.177935 -0.210003 -0.166979 0.265768 0.266061 0.226963 0.256191 0.241505 0.211759 0.229085 0.300486 0.214321 0.231333 0.231008 0.277071 0.257327 0.00000 -18.80125 -9.99335 -9.98526 -9.98402 -9.96370 -9.94142 -9.93827 -9.93791 -9.93676 -9.90399 -9.90180 -9.19315 -9.19308 -7.66342 -7.01930 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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 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97478 1.01004 1.09266 0.92461 1.80319 1.78313 1.80095 0.22709 0.22884 0.22768 0.93097 0.67382 0.89802 0.95192 0.58463 0.92982 0.74384 1.22402 0.97463 1.01036 1.08948 0.92780 1.78658 1.79899 1.80190 0.22857 0.22758 0.22773 0.71753 0.87575 0.90869 0.65295 0.88620 0.95949 0.74113 1.22723 0.97885 1.00904 1.07957 0.92641 1.80395 1.80522 1.78398 0.21113 0.21085 0.21391 0.75331 0.77079 0.50614 0.90066 0.92980 0.37064 0.74237 1.22710 0.95673 1.02424 1.02294 0.53480 1.82663 1.82868 1.83137 0.16720 0.16610 0.16283 0.50277 0.53760 0.60561 0.44048 0.36815 0.34572 1.13248 0.85934 0.94078 0.96615 1.26307 0.97123 1.14674 0.49957 0.26765 0.43602 1.13240 0.85933 0.93977 0.94224 0.97948 1.23872 1.19308 0.27044 0.46292 0.46788 1.17427 0.81425 0.71945 0.73873 0.90579 0.86157 0.91680 0.19387 0.09080 0.18829 1.17422 0.81442 0.72333 0.68613 0.93786 0.83686 0.93784 0.20886 0.10659 0.20717 1.17446 0.81425 0.75034 0.60330 0.96360 0.71698 0.88579 0.16901 0.01926 0.12450 1.17440 0.81403 0.76918 0.27456 0.79003 0.89866 0.85181 -0.06318 -0.08767 0.08400 1.17447 0.81391 0.74505 0.70468 0.92939 0.77140 0.84286 0.08219 0.00282 0.19440 1.17438 0.81409 0.75620 0.52664 0.91382 0.89013 0.81482 0.11932 0.06420 0.22515 1.17423 0.81437 0.72724 0.67573 0.91786 0.89246 0.90656 0.20401 0.16201 0.18033 1.17435 0.81407 0.75299 0.51394 0.90659 0.89227 0.82652 0.10861 0.00470 0.20192 1.17437 0.81412 0.75384 0.51502 0.88082 0.93131 0.80682 -0.01382 0.16995 0.17198 1.17449 0.81402 0.75072 0.64809 0.78659 0.89627 0.85355 -0.00553 0.00117 0.18213 0.50482 0.22705 0.50308 0.21838 0.50878 0.26368 0.50648 0.23659 0.50676 0.25444 0.51120 0.24825 0.51575 0.26189 0.50920 0.22351 0.50641 0.28061 0.50889 0.26373 0.50830 0.25935 0.50637 0.21134 0.51050 0.22835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl S P O O C C C C C C C C C C H H H H H H H H H H H H H -0.009987 -0.042085 -0.222617 0.708664 -0.483030 -0.486251 -0.603809 -0.633271 -0.221491 0.494172 -0.261162 -0.298742 -0.654799 -0.195958 -0.204418 -0.101507 0.268134 0.278539 0.227538 0.256931 0.238799 0.240550 0.222361 0.267288 0.212980 0.227378 0.232347 0.282290 0.261156 0.00000 -9.94688761e-01 5.73949487e-01 -9.17695315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5282 1.4588 -2.3325 3.7364 -119.4542 -113.8817 -131.3542 -1.1917 4.5485 0.8948 2.1091 7.6817 -9.7908 -1.1917 4.5485 0.8948 -12.5806 53.9591 -112.9262 -19.4360 -9.1791 -39.6762 25.1796 16.4190 -43.1783 -17.3180 -5225.9516 -2406.9815 -804.1318 -338.6424 -60.5188 -271.9651 111.5097 -84.5974 119.7270 -1209.6018 -1037.8991 -551.3820 52.8267 -36.3614 -102.5012 0 -2197.7151648 3.04E-9 1.766E-4 1.5680805,5.7111427,-7.2792232,-0.8859943,3.3816965,0.665236 C01 [X(C10H13Cl2O2P1S1)] -0.9946888 0.5739495 -0.9176953 @ 0.000016426 -0.000126420 0.000066520 0.000258856 0.000109774 0.000069161 0.000143692 -0.000007214 0.000552130 -0.000110598 0.000223920 -0.000817608 0.000477975 -0.000103164 0.000457926 -0.000048581 0.000147211 0.000020060 -0.000233966 -0.000095590 -0.000095374 0.000044921 -0.000019015 0.000064280 -0.000353003 0.000269949 -0.000339906 -0.000100694 -0.000282963 0.000074694 -0.000037473 0.000266876 -0.000179118 0.000037339 -0.000054919 0.000086580 0.000017011 -0.000029702 0.000205417 0.000147025 -0.000039599 0.000073774 0.000110494 0.000095861 -0.000043474 -0.000467993 -0.000202363 -0.000119887 0.000050871 -0.000015453 0.000006140 0.000087607 -0.000032663 0.000049712 0.000008556 -0.000010875 0.000000913 -0.000010385 0.000030645 0.000038990 -0.000029658 -0.000003556 -0.000025571 -0.000066756 -0.000117158 0.000038307 -0.000002774 -0.000106339 -0.000158831 0.000110741 0.000004388 -0.000024020 -0.000003345 0.000001690 -0.000015304 -0.000026693 0.000083452 -0.000034061 0.000019048 0.000008188 0.000053451 -0.000027075 0.000020440 -0.000037296 -0.000011570 -0.000015400 0.000032397 286.0505609999999 AuxInfo=1/0/N:13,8,9,7,15,12,14,16,11,10,2,1,5,6,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29ClClS1P4OOCCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s5;s6;s1s10;s10;s9;s11;s12;s2s14s15;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000074131 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13Cl2O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.0505609999999 0 1 AuxInfo=1/0/N:13,8,9,7,15,12,14,16,11,10,2,1,5,6,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29ClClS1P4OOCCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s5;s6;s1s10;s10;s9;s11;s12;s2s14s15;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17097.inp" -scrdir="/scratch/" chk=000074131-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 000074131 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 35 35 32 31 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000822 0.000191 0.111848 0.031456 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.255543e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1608.7740600325 218 484 218 77 77 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.0505609999999 AuxInfo=1/0/N:13,8,9,7,15,12,14,16,11,10,2,1,5,6,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29ClClS1P4OOCCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s5;s6;s1s10;s10;s9;s11;s12;s2s14s15;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550723 0.000000 4.236549 7.304881 0.000000 4.126795 7.208499 2.060794 0.000000 5.589241 7.508301 3.223788 1.746981 0.000000 3.049838 6.029406 3.277505 1.794168 2.775125 0.000000 4.846429 8.708279 3.422008 1.861951 2.785071 2.723326 0.000000 4.288943 8.980951 3.875145 2.831137 4.185209 3.182333 1.539648 0.000000 6.346637 7.391014 3.448783 2.802707 1.493590 3.831027 4.149667 5.491917 0.000000 2.798165 4.629829 3.710840 2.807464 3.511693 1.401353 4.092995 4.473213 4.140299 0.000000 1.808695 4.092459 4.154368 3.786483 4.799808 2.446403 4.974616 4.963456 5.343203 1.416948 0.000000 4.110915 4.102015 4.473340 3.535228 3.560042 2.444151 4.946475 5.619621 3.843077 1.415659 2.440909 0.000000 7.714702 8.303200 4.926389 4.071662 2.410002 4.979337 5.051708 6.527126 1.526525 5.314530 6.614823 4.769733 0.000000 2.779816 2.784395 5.179739 5.029279 5.833066 3.738974 6.345001 6.370922 6.128587 2.461754 1.409159 2.833212 7.333406 0.000000 4.633579 2.793218 5.437532 4.838315 4.850891 3.735195 6.321455 6.898451 4.858548 2.456820 2.824988 1.410079 5.703552 2.464986 0.000000 4.084893 1.819386 5.718634 5.433964 5.826038 4.210234 6.892361 7.191798 5.896632 2.810450 2.418900 2.424821 6.914649 1.408263 1.409241 0.000000 5.782322 9.559056 3.600638 2.409324 2.975199 3.690365 1.103849 2.205785 4.170772 5.003380 5.915433 5.749179 4.936293 7.261114 7.123544 7.758389 0.000000 5.258805 8.740768 4.289499 2.405097 2.799407 2.786127 1.103895 2.208318 4.281369 4.153902 5.183870 4.831122 4.938246 6.512951 6.232324 6.931012 1.791267 0.000000 5.212077 9.987647 4.880132 3.803273 4.952238 4.149446 2.171538 1.104368 6.310053 5.472190 5.970323 6.578350 7.201065 7.374354 7.879046 8.198630 2.532457 2.563987 0.000000 3.503866 8.299493 4.190924 3.060767 4.475487 2.757129 2.192453 1.102408 5.797261 3.927817 4.261229 5.161935 6.877361 5.649100 6.362005 6.540130 3.120050 2.545629 1.791450 0.000000 4.188284 9.101762 3.429998 3.031245 4.571189 3.630396 2.197766 1.104246 5.693149 4.770229 5.069656 5.988180 6.863769 6.439685 7.190721 7.357590 2.573923 3.125909 1.788777 1.787863 0.000000 6.541486 7.918889 2.995614 2.965711 2.127670 4.330240 4.292770 5.547173 1.105903 4.693544 5.738896 4.601887 2.199323 6.550493 5.566922 6.449988 4.122112 4.667532 6.366326 5.989731 5.550596 0.000000 5.969724 6.368437 3.535153 3.089713 2.133345 3.703117 4.708638 5.905958 1.106423 3.626100 4.747897 3.108189 2.194642 5.336752 3.928503 4.965986 4.929079 4.835803 6.823203 6.033223 6.075778 1.793028 0.000000 4.960239 4.976651 4.656120 3.430545 2.947232 2.656486 4.739195 5.668211 3.214120 2.162521 3.425174 1.094875 3.891460 3.927666 2.183800 3.426854 5.436760 4.475801 6.553084 5.350459 6.144206 4.144010 2.606339 0.000000 8.420763 8.503096 5.461879 4.935156 3.385874 5.850399 6.053601 7.499532 2.165828 6.013828 7.238488 5.343560 1.105690 7.813173 6.076614 7.277557 5.895152 6.012546 8.209057 7.853915 7.748698 2.545174 2.540247 4.523080 0.000000 7.764871 8.022221 5.536557 4.371855 2.662273 4.914629 5.266304 6.732112 2.180286 5.177497 6.538935 4.457392 1.103370 7.199262 5.355929 6.667636 5.312190 4.936813 7.378489 6.952109 7.212765 3.114464 2.543726 3.445956 1.792960 0.000000 8.213190 9.298752 5.209699 4.285839 2.656740 5.402902 4.899887 6.421906 2.176952 5.973077 7.289963 5.600214 1.103220 8.138881 6.649160 7.833899 4.575765 4.773465 6.960746 6.916185 6.778768 2.545144 3.108986 4.714834 1.792378 1.789541 0.000000 2.912142 2.922707 5.810575 5.875779 6.823126 4.621465 7.116363 6.953780 7.116828 3.451779 2.178055 3.925894 8.369286 1.092683 3.455725 2.183981 8.037813 7.352982 7.934422 6.183253 6.923102 7.456160 6.327617 5.020303 8.824916 8.273516 9.164776 0.000000 5.726647 2.926742 6.223056 5.594770 5.303072 4.622424 7.087957 7.800123 5.109655 3.450138 3.918129 2.181881 5.711539 3.452037 1.093207 2.179120 7.827036 6.917727 8.757132 7.311060 8.133255 5.888535 4.132236 2.530305 5.948624 5.258810 6.724022 4.354922 0.000000 C10H13Cl2O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.0505609999999 AuxInfo=1/0/N:13,8,9,7,15,12,14,16,11,10,2,1,5,6,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:29ClClS1P4OOCCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s5;s6;s1s10;s10;s9;s11;s12;s2s14s15;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4527556 0.2148606 0.1664852 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= 9591 NPrTT= 45521 LenC2= 8204 LenP2D= 24608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2197.29863145449 -2197.33874717767 -0.040115723182 -2197.65988769775 -0.321140520077 -2197.60483098338 0.055056714374 -2197.70745404546 -0.102623062079 -2197.71458188832 -0.007127842868 -2197.71508433035 -0.000502442023 -2197.71520321575 -0.000118885404 -2197.71521326169 -0.000010045934 -2197.71519500503 0.000018256657 -2197.71519345990 0.000001545123 -2197.71519609038 -0.000002630477 -2197.71519651275 -0.000000422365 -2197.71519661474 -0.000000101992 -2197.71519662013 -0.000000005391 -2197.71519662034 -0.000000000206 -2197.71519662040 -0.000000000069 -2197.71519662033 0.000000000078 -2197.71519662 18 2.190306033922e+03 -8.415946962273e+03 2.419151671698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184655. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.21D-14 1.11D-09 XBig12= 3.54D+02 7.92D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.21D-14 1.11D-09 XBig12= 1.46D+02 2.36D+00. 87 vectors produced by pass 2 Test12= 1.21D-14 1.11D-09 XBig12= 8.72D-01 1.14D-01. 87 vectors produced by pass 3 Test12= 1.21D-14 1.11D-09 XBig12= 8.34D-04 3.22D-03. 64 vectors produced by pass 4 Test12= 1.21D-14 1.11D-09 XBig12= 1.34D-07 3.16D-05. 11 vectors produced by pass 5 Test12= 1.21D-14 1.11D-09 XBig12= 1.75D-11 4.03D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.11D-09 XBig12= 2.45D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.534 16.325 186.859 9.880 -11.071 129.543 353.212 31.038 335.224 32.709 -47.190 292.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.200S Tue Jun 6 20:40:34 2017 -100.71431 -100.71409 -88.06279 -76.48784 -18.80812 -18.80128 -9.99334 -9.98524 -9.98403 -9.96372 -9.94142 -9.93827 -9.93790 -9.93676 -9.90399 -9.90181 -9.19313 -9.19308 -7.66346 -7.01927 -7.01898 -7.00506 -7.00505 -7.00470 -7.00451 -6.45898 -5.68964 -5.67647 -5.67570 -4.67633 -4.67590 -4.67262 -0.97587 -0.94288 -0.83247 -0.79909 -0.76374 -0.74159 -0.69897 -0.69771 -0.67814 -0.66450 -0.60474 -0.58365 -0.56730 -0.56055 -0.52888 -0.48762 -0.46288 -0.45373 -0.44118 -0.42995 -0.42478 -0.41892 -0.40674 -0.40056 -0.38470 -0.37655 -0.36699 -0.36046 -0.35581 -0.34891 -0.34706 -0.33495 -0.32757 -0.32276 -0.31331 -0.30176 -0.28801 -0.28176 -0.27652 -0.27433 -0.25758 -0.24291 -0.22788 -0.21474 -0.21261 -0.08185 -0.06607 -0.05039 -0.04323 -0.02571 -0.01155 -0.00214 0.03876 0.06967 0.08100 0.08322 0.09482 0.10007 0.11228 0.11669 0.13471 0.13949 0.14966 0.15022 0.15476 0.15669 0.16649 0.17040 0.17331 0.18334 0.18884 0.19538 0.20600 0.22419 0.24152 0.25161 0.25932 0.26317 0.26793 0.27091 0.27364 0.27743 0.29494 0.30209 0.30729 0.31951 0.32431 0.32850 0.33781 0.34094 0.35664 0.37394 0.37860 0.38517 0.38870 0.40121 0.41243 0.41692 0.42098 0.43077 0.45967 0.48512 0.49389 0.50251 0.51230 0.52748 0.54601 0.55589 0.59180 0.59783 0.60492 0.61360 0.62662 0.63515 0.64813 0.67152 0.67901 0.69884 0.70764 0.72890 0.74298 0.77195 0.80197 0.81280 0.83015 0.86119 0.86580 0.87807 0.88394 0.90824 0.92850 0.95300 0.95855 0.98216 0.99863 1.00541 1.01879 1.03985 1.06189 1.06505 1.06631 1.07673 1.09281 1.10914 1.14145 1.17021 1.18703 1.20805 1.23680 1.26361 1.28499 1.40557 1.57257 1.73532 4.61662 4.69872 4.78172 5.13509 5.15216 5.20955 5.86162 5.87360 5.89370 5.89732 5.90153 5.91622 6.29033 7.29883 8.74844 8.85177 22.22320 22.46634 22.48962 22.51485 22.54755 22.60744 22.60973 22.61659 22.65040 22.74856 41.45585 41.54111 166.66496 191.49126 217.64151 217.76327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl S P O O C C C C C C C C C C H H H H H H H H H H H H H -0.009988 -0.042072 -0.222572 0.708512 -0.482922 -0.486310 -0.603698 -0.633214 -0.221612 0.494459 -0.261038 -0.299282 -0.654750 -0.195916 -0.204441 -0.101554 0.268129 0.278534 0.227531 0.256907 0.238789 0.240598 0.222387 0.267368 0.212984 0.227376 0.232350 0.282286 0.261158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S P O O C C C C C C C C C C -0.009988 -0.042072 -0.222572 0.708512 -0.482922 -0.486310 -0.057035 0.090014 0.241373 0.494459 -0.261038 -0.031914 0.017960 0.086370 0.056717 -0.101554 0.00000 -9.18807147e-01 8.65893927e-01 -7.54016666e-01 2.18533514e+02 1.63249627e+01 1.86858959e+02 9.87960758e+00 -1.10710186e+01 1.29543459e+02 -12.8629 -6.6989 -0.0032 -0.0021 -0.0017 6.5242 13.6121 24.1420 34.7595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2758 24.0499 34.6081 44.2394 62.0932 88.9949 97.6783 111.2478 134.0880 146.9555 157.7977 163.1592 189.9277 233.4558 245.4776 251.8521 284.5376 291.6070 307.0833 326.6351 372.1716 395.8292 434.5840 451.5124 468.7708 499.2819 543.1796 574.7888 644.6123 665.7835 702.3322 710.9334 720.1698 776.3569 804.7572 824.7484 838.5272 862.0159 874.1052 951.6172 999.2054 1017.9712 1027.7202 1052.7217 1062.8770 1076.5826 1103.0470 1133.4881 1134.5071 1211.8493 1240.0654 1244.6737 1251.7857 1280.8593 1351.7023 1355.5526 1378.4129 1396.0252 1402.2950 1421.8362 1450.9087 1458.8085 1472.7940 1477.6833 1485.6390 1492.3171 1569.0147 1582.5517 2992.0184 2995.6033 2997.1688 3029.4029 3054.4549 3088.6350 3091.6728 3097.0412 3107.1454 3116.2990 3157.5195 3179.5242 3183.1553 6.7681 6.4647 5.5006 3.3871 2.8669 2.4004 3.9318 6.6823 7.2302 5.8533 2.0724 5.7995 7.0547 1.7322 1.5264 2.2254 5.3040 4.3314 6.5395 6.2780 10.1357 6.3141 5.0987 4.1142 7.6827 7.4535 6.0024 4.6761 7.9162 6.1635 4.7381 4.9138 7.7825 1.2856 1.0926 1.4561 6.9098 1.3948 3.8533 1.3309 1.8029 2.6084 3.8228 1.3799 2.1012 2.3176 2.1834 1.3745 1.4352 3.4913 1.3672 1.1997 1.1369 1.3249 5.0783 1.2631 4.9686 1.2428 1.1832 1.0799 2.6813 1.0408 1.0363 1.0503 1.0481 1.0796 8.6492 7.2658 1.0489 1.0439 1.0360 1.0585 1.1075 1.1009 1.0984 1.1016 1.1020 1.1023 1.0890 1.0964 1.0941 0.0003 0.0022 0.0039 0.0039 0.0065 0.0112 0.0221 0.0487 0.0766 0.0745 0.0304 0.0910 0.1499 0.0556 0.0542 0.0832 0.2530 0.2170 0.3633 0.3946 0.8272 0.5829 0.5674 0.4942 0.9947 1.0947 1.0434 0.9102 1.9380 1.6097 1.3770 1.4633 2.3781 0.4565 0.4169 0.5836 2.8625 0.6107 1.7346 0.7101 1.0605 1.5926 2.3789 0.9010 1.3986 1.5827 1.5652 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