Gaussian 09 GINC-KIMIK2029 CBGUSER 000074375 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 147.538 0 1 AuxInfo=1/0/N:9,8,6,7,4,3,5,10,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s5;s4;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7680.inp" -scrdir="/scratch/" chk=000074375.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 000074375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 4 6 9 5 11 7 10 8 12 8 13 14 15 16 17 1.7727 1.2488 1.3948 1.3948 1.4916 1.395 1.0874 1.3949 1.4543 1.3949 1.0868 1.3948 1.0851 1.0861 1.0952 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 5 4 4 7 3 3 8 5 5 8 6 6 7 3 3 3 15 15 16 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 6 9 9 5 11 11 7 10 10 8 12 12 8 13 13 7 14 14 15 16 17 16 17 17 2 5 5 119.9997 120.0108 119.9895 119.999 119.1005 120.9004 119.9941 120.0199 119.9861 120.0098 120.7327 119.2574 120.0069 122.7481 117.245 119.9905 119.9714 120.0381 110.9699 111.3389 110.0637 106.9915 108.8197 108.5559 119.6969 121.2932 119.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 11 11 4 4 10 10 4 4 7 7 3 3 12 12 5 5 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 5 11 5 11 8 12 8 12 15 16 17 15 16 17 7 10 7 10 8 13 8 13 1 2 1 2 7 14 7 14 6 14 6 14 0.0047 -179.8937 -179.9585 0.143 0.0047 179.8941 179.968 -0.1426 35.6041 154.6636 -84.9115 -144.3592 -25.2997 95.1252 -0.0095 179.9911 179.8871 -0.1123 0.0047 179.9991 -179.9958 -0.0014 179.9268 0.0002 -0.0727 -179.9993 -0.0095 179.9675 -179.9005 0.0765 0.0047 -179.9722 -179.99 0.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2902 LenP2D= 10294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.89D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00672 0.01727 0.01947 0.02056 0.02155 0.02157 0.02157 0.02161 0.02184 0.02453 0.06941 0.07235 0.07453 0.09330 0.14833 0.15793 0.15870 0.15999 0.16072 0.16092 0.16250 0.21202 0.22043 0.22966 0.23745 0.24214 0.26694 0.29071 0.33685 0.34259 0.34474 0.34607 0.35149 0.35249 0.35431 0.35555 0.38676 0.42222 0.42806 0.43564 0.46340 0.46569 0.52944 0.85450 RFO step: Lambda=-2.65426287D-10. 1 2 3 0.00101404 0.00000125 0.00000000 0.00000121 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.63698 2.32512 2.66642 2.68842 2.86892 2.69552 2.07047 2.67875 2.79862 2.66841 2.07314 2.66455 2.06584 2.06915 2.08383 2.08968 2.08985 2.06202 2.11619 2.10497 2.11186 2.10053 2.07079 2.09500 2.03312 2.15506 2.11508 2.08056 2.08755 2.08064 2.09078 2.11177 2.10177 2.09207 2.08934 1.94785 1.94000 1.94011 1.88159 1.88132 1.86969 2.05528 1.99529 2.23262 -0.00043 3.14093 3.14134 -0.00049 0.00016 -3.14126 3.14158 0.00016 0.00731 2.10855 -2.09366 -3.13410 -1.03286 1.04812 0.00041 3.14155 -3.14096 0.00018 -0.00010 3.14122 -3.14120 0.00011 3.13799 -0.00308 -0.00408 3.13804 0.00014 -3.14146 3.14156 -0.00004 -0.00017 3.14143 -3.14149 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00018 -0.00019 0.00005 0.00006 0.00018 0.00019 0.00269 0.00279 0.00277 0.00255 0.00265 0.00264 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00006 0.00005 0.00005 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00019 -0.00019 0.00005 0.00005 0.00019 0.00019 0.00275 0.00285 0.00284 0.00261 0.00270 0.00270 0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00007 0.00008 0.00005 0.00006 -0.00003 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00002 3.63698 2.32512 2.66642 2.68841 2.86892 2.69551 2.07048 2.67877 2.79861 2.66842 2.07314 2.66453 2.06584 2.06915 2.08383 2.08966 2.08987 2.06202 2.11620 2.10497 2.11186 2.10052 2.07080 2.09500 2.03313 2.15505 2.11508 2.08056 2.08755 2.08064 2.09077 2.11178 2.10177 2.09207 2.08935 1.94786 1.94004 1.94006 1.88163 1.88127 1.86968 2.05528 1.99529 2.23262 -0.00048 3.14088 3.14115 -0.00068 0.00021 -3.14121 -3.14142 0.00035 0.01007 2.11140 -2.09082 -3.13149 -1.03016 1.05081 0.00044 3.14156 -3.14093 0.00020 -0.00011 3.14121 -3.14120 0.00012 3.13806 -0.00301 -0.00402 3.13810 0.00011 -3.14145 3.14152 -0.00004 -0.00016 3.14140 -3.14147 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004649 0.001014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064297e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 4 6 9 5 11 7 10 8 12 8 13 14 15 16 17 1.9246 1.2304 1.411 1.4227 1.5182 1.4264 1.0956 1.4175 1.481 1.4121 1.0971 1.41 1.0932 1.0949 1.1027 1.1058 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 5 4 4 7 3 3 8 5 5 8 6 6 7 3 3 3 15 15 16 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 6 9 9 5 11 11 7 10 10 8 12 12 8 13 13 7 14 14 15 16 17 16 17 17 2 5 5 118.1451 121.249 120.6059 121.0007 120.3516 118.6477 120.0348 116.4894 123.4758 121.185 119.2071 119.6079 119.2116 119.793 120.9953 120.4227 119.8669 119.7104 111.6037 111.1536 111.16 107.8069 107.7917 107.1251 117.7588 114.3214 127.9198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 11 11 4 4 10 10 4 4 7 7 3 3 12 12 5 5 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 5 11 5 11 8 12 8 12 15 16 17 15 16 17 7 10 7 10 8 13 8 13 1 2 1 2 7 14 7 14 6 14 6 -0.0248 179.9619 179.9854 -0.0279 0.0093 -179.9809 -180.0008 0.009 0.4191 120.811 -119.9578 -179.5705 -59.1786 60.0527 0.0233 179.9973 -179.9637 0.0103 -0.0054 179.9787 -179.9776 0.0066 179.7934 -0.1767 -0.2336 179.7963 0.0081 -179.9923 179.9983 -0.0021 -0.0099 179.9904 -179.9939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 147.538 AuxInfo=1/0/N:9,8,6,7,4,3,5,10,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s5;s4;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.625964 0.000000 5.231808 4.154264 0.000000 4.105666 2.760276 1.394817 0.000000 2.817055 2.331543 2.416040 1.394999 0.000000 5.382105 4.971228 1.394753 2.415836 2.789667 0.000000 3.087510 3.590682 2.789707 2.416044 1.394891 2.415864 0.000000 4.477540 4.746799 2.416043 2.789821 2.416043 1.394916 1.394817 0.000000 6.580149 5.097123 1.491639 2.500349 3.782214 2.500027 4.281346 3.781995 0.000000 1.772737 1.248825 3.746888 2.467990 1.454300 4.243967 2.467478 3.746593 4.967739 0.000000 4.468300 2.471121 2.145531 1.087415 2.164842 3.395147 3.407499 3.877138 2.691491 2.700790 0.000000 6.428847 6.038685 2.162350 3.405616 3.876406 1.086805 3.395722 2.146807 2.719367 5.330698 4.297072 0.000000 2.657854 3.970724 3.873865 3.417005 2.181872 3.379810 1.085059 2.123342 5.365403 2.730836 4.330991 4.262680 0.000000 5.050397 5.705370 3.400064 3.875946 3.400542 2.153880 2.154502 1.086126 4.652350 4.619930 4.963253 2.468679 2.435364 0.000000 6.715685 4.916651 2.143332 2.675608 4.037980 3.342692 4.783831 4.507823 1.095241 5.015481 2.482851 3.671556 5.854786 5.445309 0.000000 7.346392 6.052249 2.148010 3.380001 4.537464 2.639364 4.789587 4.016228 1.095378 5.819277 3.700660 2.437321 5.845047 4.708245 1.760847 0.000000 6.972017 5.412041 2.131451 2.978838 4.239849 3.051830 4.769308 4.291389 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1S 2S 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22399 0.97490 1.00962 1.09576 0.90032 1.79146 1.79626 1.80026 0.22784 0.22734 0.22771 0.78320 0.84485 0.88895 0.72356 0.79726 0.94266 1.13256 0.85910 0.98079 0.86090 1.31252 1.06279 0.98591 0.41346 0.19285 0.35160 1.17437 0.81400 0.76189 0.34306 0.92556 0.92474 0.75206 -0.19205 -0.18912 0.20839 1.17434 0.81390 0.75308 0.57444 0.92329 0.96024 0.75102 0.11544 0.23614 0.20749 1.17429 0.81392 0.76080 0.34561 0.89014 0.94500 0.81171 -0.19765 -0.23083 0.22550 1.17439 0.81400 0.75796 0.53518 0.94919 0.92861 0.74583 0.20771 0.06480 0.23108 1.17436 0.81399 0.75458 0.54619 0.94897 0.93736 0.74323 0.13233 0.06984 0.22920 1.17438 0.81410 0.75785 0.50221 0.92445 0.95030 0.75171 -0.05123 0.15035 0.23652 1.17414 0.81430 0.72534 0.71935 0.90591 0.91757 0.93541 0.18214 0.19924 0.22981 1.17464 0.81373 0.78759 0.60209 0.89818 0.85282 0.72207 0.09462 0.09220 0.20436 0.51355 0.20145 0.51960 0.23185 0.51560 0.22405 0.51961 0.24063 0.51264 0.25352 0.51357 0.25980 0.51096 0.24515 -4.1652 -1.7532 0.0488 4.5194 -66.4105 -62.3948 -66.6337 -4.9889 -0.0997 0.0295 -1.2642 2.7515 -1.4873 -4.9889 -0.0997 0.0295 -94.2782 -3.8786 0.8434 -32.6787 -8.5257 -0.1307 -13.9737 8.0381 -0.3703 -0.3547 -1892.7272 -562.0415 -76.6312 47.0549 2.6872 52.5327 -2.1623 -2.7682 1.4306 -421.9691 -329.0663 -116.7260 1.6337 0.0832 19.9043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:9,8,6,7,4,3,5,10,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s5;s4;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.724671 0.000000 5.338601 4.300246 0.000000 4.201294 2.889595 1.411007 0.000000 2.871440 2.438608 2.469582 1.426410 0.000000 5.443018 5.107663 1.422651 2.430772 2.816930 0.000000 3.108489 3.708085 2.862716 2.463365 1.417536 2.449183 0.000000 4.512590 4.876138 2.469466 2.819634 2.438951 1.412064 1.410017 0.000000 6.724628 5.270151 1.518166 2.553091 3.867452 2.555000 4.380827 3.858708 0.000000 1.924608 1.230400 3.787202 2.472317 1.480964 4.295686 2.553148 3.823931 5.022384 0.000000 4.544807 2.549780 2.180310 1.095648 2.175687 3.433162 3.445644 3.915022 2.774677 2.637480 0.000000 6.497812 6.184151 2.179597 3.425016 3.913966 1.097057 3.438920 2.174437 2.753146 5.392631 4.343002 0.000000 2.595586 4.022457 3.955867 3.452800 2.178168 3.445040 1.093194 2.184213 5.474001 2.792332 4.343467 4.347621 0.000000 5.078808 5.840421 3.457124 3.914540 3.432474 2.175487 2.171960 1.094946 4.729637 4.718919 5.009964 2.499350 2.515689 0.000000 6.820419 4.963504 2.180268 2.662315 4.086288 3.474998 4.901693 4.648981 1.102716 4.979356 2.422628 3.824118 5.973906 5.611234 0.000000 7.350918 5.989788 2.176994 3.288064 4.514722 2.871685 4.886629 4.209512 1.105810 5.707783 3.548722 2.802802 5.960230 4.961641 1.784546 0.000000 7.344971 5.982784 2.177142 3.283338 4.511222 2.877606 4.886814 4.213655 1.105899 5.701994 3.540954 2.813505 5.960442 4.967825 1.784445 1.779332 0.000000 2.3872370 0.6647086 0.5216495 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2888 LenP2D= 10188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.75D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -843.493651999155 -843.124115486410 0.369536512745 -843.566921272165 -0.442805785754 -843.734461703665 -0.167540431500 -843.740684541079 -0.006222837415 -843.746403753485 -0.005719212405 -843.747263875274 -0.000860121789 -843.747379512708 -0.000115637434 -843.747390807268 -0.000011294560 -843.747392889590 -0.000002082322 -843.747438535317 -0.000045645727 -843.747438255668 0.000000279649 -843.747438619385 -0.000000363717 -843.747438685788 -0.000000066402 -843.747438736624 -0.000000050836 -843.747438738009 -0.000000001385 -843.747438738045 -0.000000000035 -843.747438738059 -0.000000000014 -843.747438738 18 8.411457111948e+02 -3.083588371588e+03 8.503908934889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29186792. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63871562e+00 -6.89775819e-01 1.92166510e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.023821205 -0.026437276 -0.000004315 0.012904318 -0.000937983 -0.000021943 -0.006615809 0.009426916 -0.002062604 -0.004607164 0.011547682 0.000196459 0.011871205 -0.022531050 0.000600481 -0.004725361 -0.011394580 0.000324942 -0.004328381 -0.020426281 -0.000098714 -0.001477333 -0.009426754 0.000636218 -0.005792463 0.004978871 -0.003714610 -0.017753981 0.058194807 -0.000003163 0.004493235 0.003845212 -0.000403846 -0.006695788 -0.000087827 -0.000378879 0.008535380 0.000062556 -0.000141826 -0.000870437 -0.006119320 -0.000122414 0.000674223 0.006484820 -0.000571897 -0.005585527 -0.001816157 -0.000045368 -0.003847324 0.004636364 0.005811479 0.058194807 0.011854114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.760761361496 -843.760816146324 -0.000054784828 -843.760761805447 0.000054340877 -843.760761849459 -0.000000044012 -843.760761719946 0.000000129513 -843.760761942875 -0.000000222929 -843.760761947769 -0.000000004894 -843.760761947901 -0.000000000132 -843.760761947956 -0.000000000055 -843.760761947959 -0.000000000004 -843.760761948 10 8.405152620843e+02 -3.060502204543e+03 8.392431393773e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185628. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 O O O O O O O O O O O O O O O O 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 -100.692497 -18.805163 -10.049057 -9.953329 -9.943504 -9.934927 -9.934656 -9.934030 -9.932456 -9.910636 -9.171282 -6.995639 -6.984812 -6.983376 -1.009584 -0.810798 -0.756387 -0.724804 -0.711445 -0.642784 -0.604092 -0.561801 -0.508970 -0.474270 -0.447929 -0.427804 -0.410032 -0.403522 -0.393965 -0.389845 -0.389445 -0.359523 -0.335664 -0.334955 -0.324446 -0.271403 -0.271292 -0.256176 -0.253033 -0.245014 -0.118304 -0.059642 -0.036455 -0.024523 0.080811 0.081999 0.085690 0.116550 0.124344 0.137823 0.141909 0.152780 0.163480 0.176688 0.193148 0.227723 0.228699 0.230081 0.243207 0.257961 0.266664 0.276941 0.287470 0.318090 0.336923 0.347442 0.351670 0.363212 0.366993 0.373079 0.380459 0.384696 0.403791 0.409017 0.450994 0.458045 0.468188 0.476162 0.502271 0.549864 0.582730 0.602214 0.609413 0.644706 0.655091 0.670877 0.689699 0.715333 0.752737 0.779929 0.799777 0.819129 0.864293 0.897214 0.918638 0.957968 0.979111 1.025389 1.043341 1.050231 1.085263 1.112488 1.144550 1.238109 1.257754 1.291747 1.435198 1.632457 5.884436 5.925437 5.939878 8.780401 22.248402 22.454681 22.524916 22.568181 22.609060 22.637351 22.675478 22.752560 41.491285 217.671634 137.016894 29.116059 15.956431 15.954473 15.956281 15.954555 15.954952 15.953835 15.955522 15.955957 21.398287 20.481074 20.495959 20.497209 2.708310 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PT1282.200S Tue Jun 6 10:51:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H 0.000226 -0.152493 0.477108 -0.509381 0.461506 -0.408756 -0.350046 -0.210649 -0.803231 -0.242305 0.284996 0.248547 0.260356 0.239760 0.233847 0.226623 0.243893 0.00000 -9.93493 -9.93466 -9.93403 -9.93246 -9.91064 -9.17128 -6.99564 -6.98481 -6.98338 -1.00958 -0.81080 -0.75639 -0.72480 -0.71145 -0.64278 -0.60409 -0.56180 -0.50897 -0.47427 -0.44793 -0.42780 -0.41003 -0.40352 -0.39396 -0.38985 -0.38945 -0.35952 -0.33566 -0.33495 -0.32445 -0.27140 -0.27129 -0.25618 -0.25303 -0.24501 -0.11830 -0.05964 -0.03645 -0.02452 0.08081 0.08200 0.08569 0.11655 0.12434 0.13782 0.14191 0.15278 0.16348 0.17669 0.19315 0.22772 0.22870 0.23008 0.24321 0.25796 0.26666 0.27694 0.28747 0.31809 0.33692 0.34744 0.35167 0.36321 0.36699 0.37308 0.38046 0.38470 0.40379 0.40902 0.45099 0.45804 0.46819 0.47616 0.50227 0.54986 0.58273 0.60221 0.60941 0.64471 0.65509 0.67088 0.68970 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5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22399 0.97487 1.01058 1.08843 0.92027 1.79226 1.79454 1.80014 0.22858 0.22826 0.22835 0.78365 0.81380 0.88026 0.80214 0.82162 0.97644 1.13258 0.85906 0.98651 0.85071 1.26989 1.08119 1.00972 0.37986 0.19214 0.35111 1.17443 0.81404 0.76034 0.38135 0.91241 0.91069 0.74703 -0.15836 -0.20530 0.20838 1.17440 0.81392 0.75383 0.59229 0.91308 0.94812 0.74296 0.14661 0.22921 0.22394 1.17435 0.81399 0.75731 0.39214 0.86687 0.93217 0.81149 -0.18199 -0.22919 0.23604 1.17443 0.81404 0.75728 0.55994 0.94264 0.91730 0.73711 0.18593 0.01904 0.23292 1.17441 0.81401 0.75648 0.56437 0.94709 0.92330 0.73072 0.10635 0.07865 0.22057 1.17441 0.81413 0.75703 0.51783 0.91299 0.94484 0.75081 -0.04290 0.13944 0.24073 1.17419 0.81433 0.72332 0.73413 0.89998 0.90598 0.92886 0.18755 0.20555 0.22318 1.17480 0.81371 0.78949 0.61370 0.86701 0.83410 0.69765 0.10182 0.09863 0.19036 0.51131 0.21461 0.51467 0.24503 0.50887 0.22340 0.51458 0.24788 0.51045 0.25623 0.50691 0.25693 0.50684 0.25671 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H -0.112021 -0.112755 0.454989 -0.538367 0.426827 -0.340633 -0.315964 -0.209312 -0.797076 -0.181274 0.274085 0.240294 0.267731 0.237538 0.233316 0.236166 0.236456 0.00000 -2.06227786e+00 -4.58539117e-01 6.44436647e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2418 -1.1655 0.1638 5.3723 -69.3139 -61.6854 -67.2473 -3.2423 0.2485 -0.1063 -3.2317 4.3968 -1.1651 -3.2423 0.2485 -0.1063 -117.6204 0.0105 3.2340 -34.1175 -1.7747 3.0500 -16.2317 8.3843 2.3835 1.0025 -2013.7608 -584.1860 -79.5265 68.3041 21.1549 67.3437 6.8697 18.3364 9.6392 -439.0463 -340.1260 -125.1864 3.7507 6.9559 26.3562 0 -843.7607619 7.339E-9 3.34E-6 -2.4026729,3.2688989,-0.866226,-2.4105554,0.184725,-0.0790022 C01 [X(C8H7Cl1O1)] -2.0622779 -0.4585391 0.0644437 @ -0.000001343 -0.000004941 0.000005250 0.000002488 -0.000003435 0.000007174 -0.000001660 -0.000001382 -0.000001143 0.000004983 -0.000002421 0.000000963 -0.000001636 0.000004799 0.000002048 -0.000003437 0.000004197 -0.000003842 -0.000006910 -0.000007053 -0.000000481 0.000003270 -0.000001211 -0.000001109 0.000001424 0.000001325 -0.000001645 -0.000000228 -0.000004270 0.000004902 0.000002099 0.000000453 0.000002665 -0.000000728 0.000003239 -0.000005130 -0.000001790 -0.000001760 0.000001261 -0.000003994 0.000000269 -0.000003313 0.000002393 0.000004457 -0.000001353 0.000002849 0.000004138 -0.000003164 0.000002220 0.000003596 -0.000003083 147.538 AuxInfo=1/0/N:9,8,6,7,4,3,5,10,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s5;s4;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000074375 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.538 0 1 AuxInfo=1/0/N:9,8,6,7,4,3,5,10,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s5;s4;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28000.inp" -scrdir="/scratch/" chk=000074375-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 000074375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000162 0.000054 0.012506 0.004297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.494777e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.9830369928 122 280 122 40 40 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:9,8,6,7,4,3,5,10,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s5;s4;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.724671 0.000000 5.338601 4.300246 0.000000 4.201294 2.889595 1.411006 0.000000 2.871441 2.438608 2.469582 1.426409 0.000000 5.443018 5.107662 1.422650 2.430771 2.816929 0.000000 3.108490 3.708085 2.862716 2.463365 1.417536 2.449182 0.000000 4.512590 4.876138 2.469467 2.819634 2.438951 1.412065 1.410016 0.000000 6.724628 5.270151 1.518166 2.553091 3.867452 2.555000 4.380827 3.858709 0.000000 1.924608 1.230400 3.787202 2.472318 1.480964 4.295686 2.553149 3.823931 5.022384 0.000000 4.544807 2.549780 2.180310 1.095648 2.175686 3.433161 3.445644 3.915022 2.774677 2.637480 0.000000 6.497812 6.184150 2.179597 3.425016 3.913966 1.097057 3.438920 2.174437 2.753146 5.392631 4.343002 0.000000 2.595587 4.022458 3.955867 3.452801 2.178169 3.445040 1.093194 2.184213 5.474001 2.792333 4.343468 4.347621 0.000000 5.078808 5.840421 3.457125 3.914540 3.432475 2.175487 2.171960 1.094946 4.729638 4.718919 5.009964 2.499351 2.515688 0.000000 6.820420 4.963504 2.180269 2.662316 4.086288 3.474998 4.901693 4.648982 1.102716 4.979356 2.422628 3.824118 5.973907 5.611235 0.000000 7.350919 5.989788 2.176995 3.288064 4.514722 2.871685 4.886629 4.209512 1.105810 5.707783 3.548722 2.802802 5.960230 4.961642 1.784546 0.000000 7.344971 5.982784 2.177142 3.283338 4.511222 2.877606 4.886815 4.213656 1.105899 5.701994 3.540954 2.813505 5.960443 4.967825 1.784445 1.779332 0.000000 C8H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:9,8,6,7,4,3,5,10,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s5;s4;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 2.3872368 0.6647086 0.5216495 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= 3081 NPrTT= 15455 LenC2= 2888 LenP2D= 10188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.75D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -843.547776487896 -843.264134504346 0.283641983550 -843.607903326199 -0.343768821853 -843.743289722465 -0.135386396266 -843.748249225229 -0.004959502764 -843.759839912617 -0.011590687388 -843.760600544418 -0.000760631801 -843.760669818036 -0.000069273618 -843.760678510350 -0.000008692315 -843.760679219185 -0.000000708834 -843.760757335954 -0.000078116770 -843.760756893264 0.000000442690 -843.760757456919 -0.000000563655 -843.760757509205 -0.000000052287 -843.760757559400 -0.000000050195 -843.760757560389 -0.000000000988 -843.760757560428 -0.000000000039 -843.760757560434 -0.000000000006 -843.760757560425 0.000000000008 -843.760757560 19 8.405152856558e+02 -3.060502289676e+03 8.392432094671e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29185828. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29175965. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 3.26D+02 1.29D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 1.71D+02 3.94D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 8.31D-01 1.14D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 6.49D-04 3.47D-03. 38 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 1.34D-07 5.23D-05. 9 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 1.34D-11 4.46D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 1.89D-15 9.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 253 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.064 -1.807 108.207 0.007 -0.001 42.214 270.377 -1.013 257.459 0.013 0.077 61.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT424.200S Tue Jun 6 17:13:18 2017 -100.69249 -18.80516 -10.04906 -9.95333 -9.94350 -9.93492 -9.93465 -9.93403 -9.93245 -9.91064 -9.17128 -6.99564 -6.98481 -6.98337 -1.00958 -0.81080 -0.75638 -0.72480 -0.71144 -0.64278 -0.60409 -0.56180 -0.50897 -0.47427 -0.44793 -0.42780 -0.41003 -0.40352 -0.39396 -0.38985 -0.38945 -0.35952 -0.33565 -0.33495 -0.32444 -0.27140 -0.27128 -0.25618 -0.25303 -0.24502 -0.11831 -0.05964 -0.03645 -0.02452 0.08081 0.08202 0.08569 0.11655 0.12435 0.13783 0.14191 0.15277 0.16348 0.17668 0.19315 0.22773 0.22872 0.23008 0.24323 0.25800 0.26667 0.27692 0.28751 0.31808 0.33692 0.34745 0.35169 0.36322 0.36701 0.37310 0.38046 0.38470 0.40387 0.40901 0.45100 0.45806 0.46820 0.47616 0.50228 0.54987 0.58274 0.60221 0.60942 0.64473 0.65501 0.67086 0.68969 0.71535 0.75272 0.77987 0.79980 0.81912 0.86429 0.89720 0.91863 0.95798 0.97911 1.02538 1.04335 1.05023 1.08526 1.11251 1.14454 1.23811 1.25777 1.29173 1.43520 1.63242 5.88436 5.92551 5.93985 8.78039 22.24840 22.45468 22.52492 22.56818 22.60906 22.63735 22.67548 22.75256 41.49129 217.67164 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H -0.112047 -0.112749 0.454969 -0.538328 0.426919 -0.340594 -0.316081 -0.209346 -0.797041 -0.181262 0.274084 0.240282 0.267726 0.237551 0.233307 0.236160 0.236449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C C C C C C -0.112047 -0.112749 0.454969 -0.264243 0.426919 -0.100312 -0.048355 0.028205 -0.091124 -0.181262 0.00000 1.99688398e+00 6.92806492e-01 6.13330333e-04 1.45063619e+02 -1.80661819e+00 1.08206668e+02 7.05571098e-03 -1.27830518e-03 4.22142213e+01 -6.2579 -0.0032 -0.0023 -0.0022 9.5200 10.7130 38.6429 45.4288 147.5105 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 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 38.5587 45.3877 147.5078 163.9646 212.5439 253.0629 364.0469 381.0081 412.7813 478.8219 485.1844 529.5940 645.5276 653.1893 696.1747 748.2238 813.8824 913.3859 938.8524 952.5914 988.3556 999.8967 1010.2213 1053.5892 1100.9928 1165.0711 1186.2906 1250.7254 1307.9538 1390.4976 1402.7274 1413.5224 1471.7894 1472.0232 1483.2300 1591.4251 1608.5636 1709.8819 2983.6574 3063.0792 3094.1431 3126.1320 3148.2298 3154.6939 3180.7155 1.4536 2.4288 5.1974 6.1130 2.9157 7.1239 3.5388 12.0572 3.3456 3.5970 6.9076 5.5114 5.4552 8.0507 2.0985 6.6618 1.5010 1.3221 2.7978 1.4036 6.1432 1.3592 1.6693 1.5635 1.6284 1.8602 1.0927 3.8896 1.2779 6.6290 1.3693 2.2381 1.0602 1.6391 1.4745 5.9684 5.9372 12.8524 1.0376 1.0977 1.0990 1.0891 1.0923 1.0929 1.0964 0.0013 0.0029 0.0666 0.0968 0.0776 0.2688 0.2763 1.0313 0.3359 0.4859 0.9581 0.9107 1.3393 2.0238 0.5992 2.1974 0.5858 0.6499 1.4530 0.7504 3.5357 0.8006 1.0037 1.0226 1.1630 1.4877 0.9060 3.5849 1.2881 7.5516 1.5874 2.6347 1.3531 2.0926 1.9113 8.9060 9.0513 22.1394 5.4425 6.0681 6.1988 6.2708 6.3785 6.4081 6.5352 0.3978 0.0103 0.1379 2.1316 2.2184 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